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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 16:44:15 2019
Host name : nazare078.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIF/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=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 1.500
*******************************************************************
*********** 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: 3.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 3 :
"/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 0.40454534 Isotope 1
3 : 0.00000000 0.00000000 -1.09545466 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
---------------
Li 7.016005
F 18.998403
Total mass: 26.014408 amu
Natural abundance: 92.500 %
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
----------------------------------------------------------------------
Li 1 3.0000 27 15 [9s4p1d|3s2p1d]
F 1 9.0000 27 15 [9s4p1d|3s2p1d]
----------------------------------------------------------------------
total: 2 12.0000 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
Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.0954546611
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.4045453389
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 Li z 3
2 F z 6
Symmetry B1 ( 2)
3 Li x 1
4 F x 4
Symmetry B2 ( 3)
5 Li y 2
6 F y 5
Interatomic separations (in Angstrom):
--------------------------------------
Li F
------ ------
Li : 0.000000
F : 0.793766 0.000000
Max interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr)
between atoms 2 and 1, "F " and "Li ".
Min YX interatomic separation is 0.7938 Angstrom ( 1.5000 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 Li 0.793766
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 3.228329 0.000000 1.000000 0.000000
IC 3.228329 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 156545.06 MHz ( 5.221781 cm-1)
@ Nuclear repulsion energy : 18.000000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 16 6 6 2
Symmetry A1 ( 1)
1 Li s 1
2 Li s 2
3 Li s 3
4 Li pz 6
5 Li pz 9
6 Li dxx 10
7 Li dyy 13
8 Li 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 Li px 4
18 Li px 7
19 Li dxz 12
20 F px 19
21 F px 22
22 F dxz 27
Symmetry B2 ( 3)
23 Li py 5
24 Li py 8
25 Li dyz 14
26 F py 20
27 F py 23
28 F dyz 29
Symmetry A2 ( 4)
29 Li 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 0.35454407 0.90116107 3.00594978
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: 0.06 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
-26.385978 -2.930256 -1.359953 -0.528216 -0.179379
-0.105418
Huckel EWMO eigenvalues for symmetry : 2
-0.745388 -0.114612
Huckel EWMO eigenvalues for symmetry : 3
-0.745388 -0.114612
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 16:44:15 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 12
@ 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 6 | 4 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 12 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 -105.527550573 1.94D+00 -1.06D+02 4 1 1 0
Virial theorem: -V/T = 1.933206
@ MULPOP Li 0.53; F -0.53;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -105.707148641 4.93D-01 -1.80D-01 4 1 1 0
Virial theorem: -V/T = 1.951530
@ MULPOP Li 0.52; F -0.52;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -105.742270699 2.38D-01 -3.51D-02 4 1 1 0
Virial theorem: -V/T = 1.948381
@ MULPOP Li 0.54; F -0.54;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -105.757783046 1.61D-01 -1.55D-02 4 1 1 0
Virial theorem: -V/T = 1.953673
@ MULPOP Li 0.48; F -0.48;
4 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 5 -105.765056847 8.39D-02 -7.27D-03 4 1 1 0
Virial theorem: -V/T = 1.953794
@ MULPOP Li 0.46; F -0.46;
5 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 6 -105.768543877 3.35D-02 -3.49D-03 4 1 1 0
Virial theorem: -V/T = 1.954679
@ MULPOP Li 0.43; F -0.43;
6 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 7 -105.769039514 1.10D-02 -4.96D-04 4 1 1 0
Virial theorem: -V/T = 1.954934
@ MULPOP Li 0.42; F -0.42;
7 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 8 -105.769088770 3.29D-03 -4.93D-05 4 1 1 0
Virial theorem: -V/T = 1.955055
@ MULPOP Li 0.42; F -0.42;
-----------------------------------------------------------------------------
@ 9 -105.769090066 8.42D-04 -1.30D-06 4 1 1 0
Virial theorem: -V/T = 1.955010
@ MULPOP Li 0.42; F -0.42;
-----------------------------------------------------------------------------
@ 10 -105.769090123 2.72D-04 -5.72D-08 4 1 1 0
Virial theorem: -V/T = 1.955035
@ MULPOP Li 0.42; F -0.42;
-----------------------------------------------------------------------------
@ 11 -105.769090133 3.50D-05 -1.06D-08 4 1 1 0
Virial theorem: -V/T = 1.955029
@ MULPOP Li 0.42; F -0.42;
-----------------------------------------------------------------------------
@ 12 -105.769090133 7.11D-06 -1.09D-10 4 1 1 0
Virial theorem: -V/T = 1.955029
@ MULPOP Li 0.42; F -0.42;
-----------------------------------------------------------------------------
@ 13 -105.769090133 3.70D-07 -3.20D-12 4 1 1 0
@ *** DIIS converged in 13 iterations !
@ Converged SCF energy, gradient: -105.769090133426 3.70D-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 : 12
Orbital occupations : 4 1 1 0
Sym Hartree-Fock orbital energies
1 A1 -26.17543680 -2.78948138 -1.36047352 -0.33340287 0.02645522
0.07602118 0.15561867 0.35656678 0.37182703 0.45046805
0.76852601 1.98493189 2.51612199 3.96056910 4.52274002
8.13423760
2 B1 -0.69009285 0.05239813 0.25150864 0.41574357 1.74894626
3.83220084
3 B2 -0.69009285 0.05239813 0.25150864 0.41574357 1.74894626
3.83220084
4 A2 0.37182703 3.96056910
E(LUMO) : 0.02645522 au (symmetry 1)
- E(HOMO) : -0.33340287 au (symmetry 1)
------------------------------------------
gap : 0.35985809 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.039 0.010
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -105.769090133426
@ Nuclear repulsion: 18.000000000000
@ Electronic energy: -123.769090133426
@ Final gradient norm: 0.000000370298
Date and time (Linux) : Wed Oct 9 16:44:15 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 Li :s -0.0006 -0.8629 0.4633 -0.6920 0.2023 -0.2900 0.0152
2 Li :s -0.0022 0.0150 0.0412 -0.4872 0.0283 -0.3991 0.6943
3 Li :s 0.0002 0.0075 0.0171 -0.2073 -0.8973 0.9366 -1.3439
4 Li :pz -0.0005 -0.0088 -0.0719 0.3065 -0.0585 -0.1472 -0.6932
5 Li :pz 0.0001 0.0059 0.0252 -0.1894 0.6566 0.8492 0.4705
6 Li :dxx 0.0004 -0.0052 -0.0202 0.1264 0.0189 0.0372 0.2457
7 Li :dyy 0.0004 -0.0052 -0.0202 0.1264 0.0189 0.0372 0.2457
8 Li :dzz 0.0003 -0.0025 -0.0178 0.0445 0.0500 -0.0938 0.2022
9 F :s -1.0011 0.0034 -0.0048 0.0459 -0.0148 0.0065 -0.0142
10 F :s -0.0082 -0.3253 -0.9509 0.3352 -0.0492 -0.0208 -0.0527
11 F :s 0.0043 0.1378 -0.0117 -0.1669 0.1366 -0.0261 0.2803
12 F :pz 0.0012 0.2209 -0.1151 -1.0604 0.2170 -0.2489 -0.1429
13 F :pz -0.0008 -0.1076 0.0053 0.0834 -0.0401 0.0651 -0.1630
14 F :dxx 0.0011 0.0021 -0.0087 0.0161 -0.0078 0.0051 -0.0000
15 F :dyy 0.0011 0.0021 -0.0087 0.0161 -0.0078 0.0051 -0.0000
16 F :dzz 0.0008 -0.0181 -0.0029 0.0149 0.0018 -0.0008 -0.0042
Orbital 8 9 10 11 12 13 14
1 Li :s 0.5393 0.0000 0.2487 1.5706 0.9071 -2.2486 -0.0000
2 Li :s 0.7489 0.0000 0.6468 5.0992 1.9605 -4.9665 -0.0000
3 Li :s -0.6453 -0.0000 -0.5216 0.1172 0.0459 0.4644 0.0000
4 Li :pz 1.0486 -0.0000 1.1353 0.6360 -0.6514 -0.7657 -0.0000
5 Li :pz -0.5547 0.0000 -0.4061 -0.2503 0.1469 0.2935 0.0000
6 Li :dxx 0.2060 -0.4994 -0.1977 -1.3153 -0.3987 0.9335 0.0441
7 Li :dyy 0.2060 0.4994 -0.1977 -1.3153 -0.3987 0.9335 -0.0441
8 Li :dzz -0.2399 -0.0000 0.7374 -1.1367 -0.8544 0.9265 0.0000
9 F :s -0.0242 0.0000 0.0441 -0.0066 -0.2322 -0.7182 0.0000
10 F :s -0.3392 0.0000 -0.0734 -0.1785 -1.0430 -2.7901 0.0000
11 F :s -0.2148 0.0000 -0.9610 -0.7777 1.3895 4.9573 0.0000
12 F :pz 0.2785 0.0000 -0.2082 0.1459 -1.2389 0.3611 0.0000
13 F :pz -0.0559 0.0000 -0.3468 -0.0938 2.2175 -1.0816 -0.0000
14 F :dxx -0.0060 -0.0072 0.0131 0.0019 -0.0784 -0.0767 -0.5013
15 F :dyy -0.0060 0.0072 0.0131 0.0019 -0.0784 -0.0767 0.5013
16 F :dzz -0.0076 -0.0000 0.0158 -0.0101 -0.0003 -0.2600 -0.0000
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 Li :px -0.1162 0.1611 1.3332 0.7542 -0.7672 0.1303
2 Li :px 0.0334 -1.0892 -0.7140 -0.2985 0.2621 -0.0706
3 Li :dxz 0.0000 0.0657 -0.2616 1.1300 -0.4309 -0.0218
4 F :px -0.9229 0.0824 -0.2531 -0.2280 -1.4064 0.0847
5 F :px -0.0425 -0.0340 -0.1863 -0.4843 2.1876 -0.1004
6 F :dxz 0.0346 -0.0015 0.0038 0.0193 0.0171 1.0028
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 Li :py -0.1162 0.1611 1.3332 0.7542 -0.7672 0.1303
2 Li :py 0.0334 -1.0892 -0.7140 -0.2985 0.2621 -0.0706
3 Li :dyz 0.0000 0.0657 -0.2616 1.1300 -0.4309 -0.0218
4 F :py -0.9229 0.0824 -0.2531 -0.2280 -1.4064 0.0847
5 F :py -0.0425 -0.0340 -0.1863 -0.4843 2.1876 -0.1004
6 F :dyz 0.0346 -0.0015 0.0038 0.0193 0.0171 1.0028
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2
1 Li :dxy -0.9988 -0.0882
2 F :dxy -0.0143 1.0026
Total CPU time used in SIRIUS : 0.07 seconds
Total wall time used in SIRIUS : 0.02 seconds
Date and time (Linux) : Wed Oct 9 16:44:15 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 -26.1754
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -2.7895
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 : 34
Number of t2 amplitudes : 1300
Total number of amplitudes in ccsd : 1334
Iter. 1: Coupled cluster MP2 energy : -105.9891419624210158
Iter. 1: Coupled cluster CC2 energy : -105.9867791725933017
Iter. 2: Coupled cluster CC2 energy : -105.9991218874301353
Iter. 3: Coupled cluster CC2 energy : -106.0080467504646009
Iter. 4: Coupled cluster CC2 energy : -106.0113909073600382
Iter. 5: Coupled cluster CC2 energy : -106.0109990211506386
Iter. 6: Coupled cluster CC2 energy : -106.0122120803150523
Iter. 7: Coupled cluster CC2 energy : -106.0133013172847427
Iter. 8: Coupled cluster CC2 energy : -106.0127441886399566
Iter. 9: Coupled cluster CC2 energy : -106.0127766562552409
Iter. 10: Coupled cluster CC2 energy : -106.0127439613884093
Iter. 11: Coupled cluster CC2 energy : -106.0127520201881026
Iter. 12: Coupled cluster CC2 energy : -106.0127396598430209
Iter. 13: Coupled cluster CC2 energy : -106.0127426181762615
Iter. 14: Coupled cluster CC2 energy : -106.0127422506616739
Iter. 15: Coupled cluster CC2 energy : -106.0127424144300932
Iter. 16: Coupled cluster CC2 energy : -106.0127443315036260
Iter. 17: Coupled cluster CC2 energy : -106.0127444951454692
Iter. 18: Coupled cluster CC2 energy : -106.0127446727285729
Iter. 19: Coupled cluster CC2 energy : -106.0127448495861557
Iter. 20: Coupled cluster CC2 energy : -106.0127449119135719
Iter. 21: Coupled cluster CC2 energy : -106.0127449319464148
Iter. 22: Coupled cluster CC2 energy : -106.0127449320249013
CC2 energy converged to within 0.10D-07 is -106.012744932025
Final 2-norm of the CC vector function: 1.19901624D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -105.7690901334
Total MP2 energy: -105.9891419624
Total CC2 energy: -106.0127449320
+--------------------------------------------+
! 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: 1334
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1112687453 3.0277765798
2 0.1536179862 4.1801580437
3 0.1984388206 5.3997949890
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -105.901476186692662
@@ 1 2 -105.859126945838725
@@ 1 3 -105.814306111442647
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.4879 %
Double Excitation Contribution : 16.5121 %
||T1||/||T2|| : 2.2486
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.853957 |
| 1 1 | 3 2 | 15 | | -0.292921 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 13 13 | 91 | -0.281779 |
| 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.104997 |
| 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | 0.176083 |
| 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.090083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.182743
Printed all double excitations greater than 0.081270
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.1802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.4156 %
Double Excitation Contribution : 15.5844 %
||T1||/||T2|| : 2.3274
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | -0.214556 |
| 1 1 | 2 2 | 14 | | 0.862956 |
| 1 1 | 4 2 | 16 | | 0.215275 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | -0.279170 |
| 1 1 1 1 | 2 2 2 2 | 14 14 | 105 | 0.179853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.183756
Printed all double excitations greater than 0.078954
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.3998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.6670 %
Double Excitation Contribution : 17.3330 %
||T1||/||T2|| : 2.1839
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.223916 |
| 1 1 | 3 2 | 15 | | 0.870813 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 13 13 | 91 | -0.136116 |
| 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | -0.241246 |
| 1 1 1 1 | 3 2 2 2 | 15 14 | 119 | 0.161453 |
| 1 1 1 1 | 3 3 2 2 | 15 15 | 120 | 0.132003 |
| 1 1 1 1 | 4 3 2 2 | 16 15 | 135 | -0.110071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.181843
Printed all double excitations greater than 0.083266
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2634
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0660383533 1.7969950055
2 0.1468704100 3.9965471565
3 0.1959515422 5.3321127003
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -105.946706578678999
@@ 1 2 -105.865874521992225
@@ 1 3 -105.816793389864387
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5937 %
Double Excitation Contribution (+/-): 0.3029 % / 1.1034 %
||T1||/||T2|| : 8.3730
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.843072 |
| 1 1 | 2 2 | 14 | | -0.249955 |
| 1 1 | 3 2 | 15 | | -0.452611 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.049528 |
| 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.044077 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | 0.024485 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | 0.024485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.198589
Printed all double excitations greater than 0.023718
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.9965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7325 %
Double Excitation Contribution (+/-): 0.5046 % / 4.7629 %
||T1||/||T2|| : 4.2408
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.240781 |
| 1 1 | 2 2 | 14 | | 0.927483 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.177635 |
| 1 1 1 1 | 3 2 2 2 | 15 14 | (-) 119 | 0.056847 |
| 1 1 1 1 | 4 2 2 2 | 16 14 | (-) 134 | -0.057007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.194661
Printed all double excitations greater than 0.045902
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.3321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0416 %
Double Excitation Contribution (+/-): 0.5422 % / 5.4162 %
||T1||/||T2|| : 3.9728
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.400125 |
| 1 1 | 3 2 | 15 | | 0.872677 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | 0.176974 |
| 1 1 1 1 | 3 2 2 2 | 15 14 | (-) 119 | -0.086667 |
| 1 1 1 1 | 4 3 2 2 | 16 15 | (-) 135 | -0.049443 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.193950
Printed all double excitations greater than 0.048820
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1176
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 11
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1330331904 3.6200172568
2 0.2594889607 7.0610538082
3 0.3997554216 10.8778983675
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -105.879711741620767
@@ 2 2 -105.753255971311944
@@ 2 3 -105.612989510412731
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6200 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.0951 %
Double Excitation Contribution : 20.9049 %
||T1||/||T2|| : 1.9451
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 | | 0.860979 |
| 2 1 | 2 2 | 7 | | -0.218068 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | -0.321695 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.202539 |
| 1 1 2 1 | 7 8 1 1 | 17 8 | 185 | 0.119150 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.106058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.177871
Printed all double excitations greater than 0.091444
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.6074 %
Double Excitation Contribution : 17.3926 %
||T1||/||T2|| : 2.1794
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 | | 0.199559 |
| 2 1 | 2 2 | 7 | | 0.885095 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 10 1 1 | 1 10 | 217 | -0.271637 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 218 | 0.147719 |
| 2 1 1 1 | 3 10 1 1 | 3 10 | 219 | 0.154214 |
| 2 1 1 1 | 4 10 1 1 | 4 10 | 220 | -0.093809 |
| 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | -0.086401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.181777
Printed all double excitations greater than 0.083409
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.6097 %
Double Excitation Contribution : 16.3903 %
||T1||/||T2|| : 2.2586
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 | 11 | | 0.855164 |
| 1 2 | 3 1 | 13 | | -0.295729 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 7 3 1 2 | 17 15 | 353 | -0.275030 |
| 1 1 2 1 | 8 3 1 2 | 18 15 | 354 | 0.130700 |
| 1 1 2 1 | 9 3 1 2 | 19 15 | 355 | 0.126346 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | -0.104737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.182877
Printed all double excitations greater than 0.080970
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2328
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 11
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1355120225 3.6874697103
2 0.2569150203 6.9910133259
3 0.3957243187 10.7682064778
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -105.877232909489891
@@ 2 2 -105.755829911753139
@@ 2 3 -105.617020613308057
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1751 %
Double Excitation Contribution (+/-): 0.5143 % / 5.3106 %
||T1||/||T2|| : 4.0209
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 | | 0.935255 |
| 2 1 | 2 2 | 7 | | -0.251372 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | 0.158730 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.099097 |
| 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | -0.065484 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | 0.059463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.194088
Printed all double excitations greater than 0.048270
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3896 %
Double Excitation Contribution (+/-): 0.4144 % / 4.1960 %
||T1||/||T2|| : 4.5486
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 | | 0.218130 |
| 2 1 | 2 2 | 7 | | 0.950501 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | 0.129103 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.075913 |
| 2 1 1 1 | 3 10 1 1 | 3 10 | (-) 219 | -0.054990 |
| 2 1 1 1 | 4 10 1 1 | 4 10 | (-) 220 | 0.053258 |
| 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | 0.056554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.195335
Printed all double excitations greater than 0.042944
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4338 %
Double Excitation Contribution (+/-): 1.0974 % / 3.4688 %
||T1||/||T2|| : 4.5716
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 | 11 | | 0.887579 |
| 1 2 | 3 1 | 13 | | -0.346820 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 1 2 | 3 17 | (+) 387 | -0.055801 |
| 1 1 2 1 | 7 3 1 2 | 17 15 | (-) 353 | 0.117381 |
| 1 1 2 1 | 8 3 1 2 | 18 15 | (-) 354 | -0.063134 |
| 1 1 2 1 | 9 3 1 2 | 19 15 | (-) 355 | -0.057456 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | (-) 356 | 0.053883 |
| 4 1 3 1 | 1 7 1 2 | 23 19 | (+) 455 | 0.054868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.195380
Printed all double excitations greater than 0.042738
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1176
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 13
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1330331904 3.6200172568
2 0.2594889607 7.0610538082
3 0.3997554216 10.8778983675
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -105.879711741620767
@@ 3 2 -105.753255971311944
@@ 3 3 -105.612989510412731
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6200 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.0951 %
Double Excitation Contribution : 20.9049 %
||T1||/||T2|| : 1.9451
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 | | 0.860979 |
| 3 1 | 2 2 | 7 | | -0.218068 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | -0.321695 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.202539 |
| 1 1 3 1 | 5 8 1 1 | 17 8 | 185 | 0.119150 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.106058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.177871
Printed all double excitations greater than 0.091444
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.6074 %
Double Excitation Contribution : 17.3926 %
||T1||/||T2|| : 2.1794
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 | | 0.199559 |
| 3 1 | 2 2 | 7 | | 0.885095 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 10 1 1 | 1 10 | 217 | -0.271637 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 218 | 0.147719 |
| 3 1 1 1 | 3 10 1 1 | 3 10 | 219 | 0.154214 |
| 3 1 1 1 | 4 10 1 1 | 4 10 | 220 | -0.093809 |
| 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | -0.086401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.181777
Printed all double excitations greater than 0.083409
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.6097 %
Double Excitation Contribution : 16.3903 %
||T1||/||T2|| : 2.2586
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 | 13 | | 0.855164 |
| 1 3 | 3 1 | 15 | | -0.295729 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 6 1 2 | 13 18 | 421 | -0.275030 |
| 1 1 3 1 | 2 6 1 2 | 14 18 | 422 | 0.130700 |
| 1 1 3 1 | 3 6 1 2 | 15 18 | 423 | 0.126346 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | -0.104737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.182877
Printed all double excitations greater than 0.080970
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2328
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 13
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1355120225 3.6874697103
2 0.2569150203 6.9910133259
3 0.3957243187 10.7682064778
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -105.877232909489891
@@ 3 2 -105.755829911753139
@@ 3 3 -105.617020613308071
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1751 %
Double Excitation Contribution (+/-): 0.5143 % / 5.3106 %
||T1||/||T2|| : 4.0209
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 | | 0.935255 |
| 3 1 | 2 2 | 7 | | -0.251372 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | 0.158730 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.099097 |
| 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | -0.065484 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | 0.059463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.194088
Printed all double excitations greater than 0.048270
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3896 %
Double Excitation Contribution (+/-): 0.4144 % / 4.1960 %
||T1||/||T2|| : 4.5486
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 | | 0.218130 |
| 3 1 | 2 2 | 7 | | 0.950501 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | 0.129103 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.075913 |
| 3 1 1 1 | 3 10 1 1 | 3 10 | (-) 219 | -0.054990 |
| 3 1 1 1 | 4 10 1 1 | 4 10 | (-) 220 | 0.053258 |
| 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | 0.056554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.195335
Printed all double excitations greater than 0.042944
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4338 %
Double Excitation Contribution (+/-): 1.0974 % / 3.4688 %
||T1||/||T2|| : 4.5716
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 | 13 | | 0.887579 |
| 1 3 | 3 1 | 15 | | -0.346820 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 6 1 2 | 13 18 | (-) 421 | 0.117381 |
| 1 1 3 1 | 2 6 1 2 | 14 18 | (-) 422 | -0.063134 |
| 1 1 3 1 | 3 6 1 2 | 15 18 | (-) 423 | -0.057456 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | (-) 424 | 0.053883 |
| 1 1 3 1 | 11 7 1 2 | 23 19 | (+) 455 | -0.055801 |
| 1 1 3 1 | 7 10 1 2 | 19 22 | (+) 523 | 0.054868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.195380
Printed all double excitations greater than 0.042738
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1066
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 3
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 5
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3717748072 10.1165071189
2 0.4245793989 11.5533931504
3 0.4258686421 11.5884752422
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.640970124802948
@@ 4 2 -105.588165533151980
@@ 4 3 -105.586876289961765
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1165 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.7144 %
Double Excitation Contribution : 16.2856 %
||T1||/||T2|| : 2.2672
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 3 | | 0.914779 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 2 6 1 1 | 11 6 | 657 | -0.274775 |
| 2 1 3 1 | 3 6 1 1 | 12 6 | 658 | 0.166476 |
| 2 1 3 1 | 4 6 1 1 | 13 6 | 659 | 0.133433 |
| 2 1 3 1 | 5 6 1 1 | 14 6 | 660 | -0.083820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.182991
Printed all double excitations greater than 0.080711
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.1890 %
Double Excitation Contribution : 18.8110 %
||T1||/||T2|| : 2.0775
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 | 10 | | 0.623448 |
| 3 2 | 1 1 | 5 | | 0.623448 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 11 1 1 | 9 11 | 725 | -0.206435 |
| 2 1 3 1 | 1 11 1 1 | 10 11 | 726 | 0.121995 |
| 2 1 3 1 | 2 11 1 1 | 11 11 | 727 | 0.087914 |
| 2 1 3 1 | 2 11 1 2 | 11 23 | 895 | -0.206435 |
| 2 1 3 1 | 3 11 1 2 | 12 23 | 896 | 0.121995 |
| 2 1 3 1 | 4 11 1 2 | 13 23 | 897 | 0.087914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9528
Printed all single excitations greater than 0.180210
Printed all double excitations greater than 0.086743
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.5885 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.2027 %
Double Excitation Contribution : 18.7973 %
||T1||/||T2|| : 2.0784
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 | 10 | | -0.624116 |
| 3 2 | 1 1 | 5 | | 0.624116 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 11 1 1 | 9 11 | 725 | -0.207055 |
| 2 1 3 1 | 1 11 1 1 | 10 11 | 726 | 0.122369 |
| 2 1 3 1 | 2 11 1 1 | 11 11 | 727 | 0.088131 |
| 2 1 3 1 | 2 11 1 2 | 11 23 | 895 | 0.207055 |
| 2 1 3 1 | 3 11 1 2 | 12 23 | 896 | -0.122369 |
| 2 1 3 1 | 4 11 1 2 | 13 23 | 897 | -0.088131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.180225
Printed all double excitations greater than 0.086712
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2118
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 3
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 5
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3748354275 10.1997908325
2 0.4240624982 11.5393275678
3 0.4261851248 11.5970871766
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.637909504549384
@@ 4 2 -105.588682433815393
@@ 4 3 -105.586559807184813
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4595 %
Double Excitation Contribution (+/-): 0.4434 % / 4.0972 %
||T1||/||T2|| : 4.5852
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 3 | | 0.976541 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 2 6 1 1 | 11 6 | (-) 657 | 0.137122 |
| 2 1 3 1 | 3 6 1 1 | 12 6 | (-) 658 | -0.083168 |
| 2 1 3 1 | 4 6 1 1 | 13 6 | (-) 659 | -0.062237 |
| 2 1 3 1 | 5 6 1 1 | 14 6 | (-) 660 | 0.051643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.195407
Printed all double excitations greater than 0.042617
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2123 %
Double Excitation Contribution (+/-): 3.6482 % / 5.1395 %
||T1||/||T2|| : 3.2217
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 | 10 | | 0.658034 |
| 3 2 | 1 1 | 5 | | 0.658034 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 11 1 1 | 9 11 | (+) 725 | -0.095790 |
| 3 1 2 1 | 5 11 1 1 | 9 11 | (-) 725 | 0.108695 |
| 2 1 3 1 | 1 11 1 1 | 10 11 | (-) 726 | -0.064234 |
| 2 1 3 1 | 2 11 1 2 | 11 23 | (+) 895 | -0.095790 |
| 2 1 3 1 | 2 11 1 2 | 11 23 | (-) 895 | 0.108695 |
| 2 1 3 1 | 3 11 1 2 | 12 23 | (-) 896 | -0.064234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.191010
Printed all double excitations greater than 0.059288
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.5971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0559 %
Double Excitation Contribution (+/-): 3.7136 % / 5.2305 %
||T1||/||T2|| : 3.1907
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 | 10 | | -0.660865 |
| 3 2 | 1 1 | 5 | | 0.660865 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 11 1 1 | 9 11 | (+) 725 | -0.096715 |
| 3 1 2 1 | 5 11 1 1 | 9 11 | (-) 725 | 0.109663 |
| 2 1 3 1 | 1 11 1 1 | 10 11 | (-) 726 | -0.064813 |
| 2 1 3 1 | 2 11 1 2 | 11 23 | (+) 895 | 0.096715 |
| 2 1 3 1 | 2 11 1 2 | 11 23 | (-) 895 | -0.109663 |
| 2 1 3 1 | 3 11 1 2 | 12 23 | (-) 896 | 0.064813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.190846
Printed all double excitations greater than 0.059813
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 34
Number of t2 amplitudes : 1300
Total number of amplitudes in ccsd : 1334
Iter. 1: Coupled cluster RSTAR energy : -106.0127449320249013
Iter. 1: Coupled cluster CCSD energy : -105.9784780888034703
Iter. 2: Coupled cluster CCSD energy : -105.9877726914698570
Iter. 3: Coupled cluster CCSD energy : -105.9913868621163857
Iter. 4: Coupled cluster CCSD energy : -105.9900981251400509
Iter. 5: Coupled cluster CCSD energy : -105.9891617489262501
Iter. 6: Coupled cluster CCSD energy : -105.9884312356585241
Iter. 7: Coupled cluster CCSD energy : -105.9882304834924867
Iter. 8: Coupled cluster CCSD energy : -105.9882032405484864
Iter. 9: Coupled cluster CCSD energy : -105.9882220814048708
Iter. 10: Coupled cluster CCSD energy : -105.9881982044650783
Iter. 11: Coupled cluster CCSD energy : -105.9881970493640750
Iter. 12: Coupled cluster CCSD energy : -105.9881932448591328
Iter. 13: Coupled cluster CCSD energy : -105.9881890807253058
Iter. 14: Coupled cluster CCSD energy : -105.9881858866281448
Iter. 15: Coupled cluster CCSD energy : -105.9881855669085553
Iter. 16: Coupled cluster CCSD energy : -105.9881853456987528
Iter. 17: Coupled cluster CCSD energy : -105.9881853927707311
Iter. 18: Coupled cluster CCSD energy : -105.9881853607242022
Iter. 19: Coupled cluster CCSD energy : -105.9881853677669028
CCSD energy converged to within 0.10D-07 is -105.988185367767
Final 2-norm of the CC vector function: 3.75891667D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -105.7690901334
Total RSTAR energy: -106.0127449320
Total CCSD energy: -105.9881853678
+--------------------------------------------+
! 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: 1334
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 0.1116903393 3.0392487341
2 0.1734794316 4.7206154651
3 0.2266028627 6.1661775588
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -105.876495028507406
@@ 1 2 -105.814705936192581
@@ 1 3 -105.761582505111789
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.8653 %
Double Excitation Contribution : 15.1347 %
||T1||/||T2|| : 2.3680
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.786890 |
| 1 1 | 3 2 | 15 | | -0.408779 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 13 13 | 91 | -0.192121 |
| 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.165768 |
| 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | 0.223652 |
| 1 1 1 1 | 3 2 2 2 | 15 14 | 119 | -0.085856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9529
Printed all single excitations greater than 0.184245
Printed all double excitations greater than 0.077807
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.7206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4710 %
Double Excitation Contribution : 10.5290 %
||T1||/||T2|| : 2.9151
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 14 | | 0.900894 |
| 1 1 | 4 2 | 16 | | 0.198792 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | -0.174628 |
| 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.068203 |
| 1 1 1 1 | 2 2 2 2 | 14 14 | 105 | 0.148258 |
| 1 1 1 1 | 3 2 2 2 | 15 14 | 119 | 0.112431 |
| 1 1 1 1 | 6 2 2 2 | 18 14 | 167 | 0.079247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.189178
Printed all double excitations greater than 0.064897
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.1662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4765 %
Double Excitation Contribution : 10.5235 %
||T1||/||T2|| : 2.9159
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.435152 |
| 1 1 | 3 2 | 15 | | 0.832659 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 13 13 | 91 | -0.104363 |
| 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.078082 |
| 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | -0.134523 |
| 1 1 1 1 | 3 2 2 2 | 15 14 | 119 | 0.130257 |
| 1 1 1 1 | 3 3 2 2 | 15 15 | 120 | 0.128968 |
| 1 1 1 1 | 4 3 2 2 | 16 15 | 135 | -0.090794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.189184
Printed all double excitations greater than 0.064880
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2634
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 0.0514007874 1.3986865733
2 0.1628632501 4.4317344723
3 0.2217486926 6.0340888720
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -105.936784580414297
@@ 1 2 -105.825322117662481
@@ 1 3 -105.766436675180699
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.3987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9191 %
Double Excitation Contribution (+/-): 0.1979 % / 0.8830 %
||T1||/||T2|| : 9.5664
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.796657 |
| 1 1 | 2 2 | 14 | | -0.331075 |
| 1 1 | 3 2 | 15 | | -0.483765 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.025096 |
| 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.037903 |
| 1 1 1 1 | 4 3 2 2 | 16 15 | (-) 135 | 0.020882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.198916
Printed all double excitations greater than 0.020793
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.4317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7985 %
Double Excitation Contribution (+/-): 0.1910 % / 3.0105 %
||T1||/||T2|| : 5.4986
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.286284 |
| 1 1 | 2 2 | 14 | | 0.901535 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.122743 |
| 1 1 1 1 | 3 2 2 2 | 15 14 | (-) 119 | 0.073608 |
| 1 1 1 1 | 4 2 2 2 | 16 14 | (-) 134 | -0.054377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.196772
Printed all double excitations greater than 0.035786
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.0341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4688 %
Double Excitation Contribution (+/-): 0.1870 % / 3.3443 %
||T1||/||T2|| : 5.2267
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.510027 |
| 1 1 | 3 2 | 15 | | 0.831882 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.044777 |
| 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | 0.134204 |
| 1 1 1 1 | 3 2 2 2 | 15 14 | (-) 119 | -0.063187 |
| 1 1 1 1 | 4 3 2 2 | 16 15 | (-) 135 | -0.042200 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.196437
Printed all double excitations greater than 0.037583
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1176
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 0.1583984988 4.3102424101
2 0.2695606392 7.3351181221
3 0.4218095737 11.4780223728
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -105.829786868930483
@@ 2 2 -105.718624728531864
@@ 2 3 -105.566375794089836
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3102 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.3729 %
Double Excitation Contribution : 12.6271 %
||T1||/||T2|| : 2.6305
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 | | 0.870568 |
| 2 1 | 2 2 | 7 | | -0.329567 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.084138 |
| 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | -0.206748 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.145000 |
| 1 1 2 1 | 7 8 1 1 | 17 8 | 185 | 0.127960 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.089154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.186947
Printed all double excitations greater than 0.071069
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.3962 %
Double Excitation Contribution : 12.6038 %
||T1||/||T2|| : 2.6333
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 | | 0.332345 |
| 2 1 | 2 2 | 7 | | 0.871954 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 10 1 1 | 1 10 | 217 | -0.210063 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 218 | 0.136303 |
| 2 1 1 1 | 3 10 1 1 | 3 10 | 219 | 0.144712 |
| 2 1 1 1 | 4 10 1 1 | 4 10 | 220 | -0.089613 |
| 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | -0.072452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.186972
Printed all double excitations greater than 0.071004
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.4780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4863 %
Double Excitation Contribution : 10.5137 %
||T1||/||T2|| : 2.9174
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 | 11 | | 0.730103 |
| 1 2 | 2 1 | 12 | | -0.325582 |
| 1 2 | 3 1 | 13 | | -0.398885 |
| 2 1 | 3 2 | 8 | | 0.294587 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 1 2 | 3 17 | 387 | 0.071755 |
| 1 1 2 1 | 7 3 1 2 | 17 15 | 353 | -0.155333 |
| 1 1 2 1 | 8 3 1 2 | 18 15 | 354 | 0.092101 |
| 1 1 2 1 | 9 3 1 2 | 19 15 | 355 | 0.102212 |
| 1 1 2 1 | 3 6 1 2 | 13 18 | 421 | 0.088947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.189194
Printed all double excitations greater than 0.064850
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2328
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 0.1544714649 4.2033823799
2 0.2637244466 7.1763072414
3 0.4113868077 11.1944044821
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -105.833713902902474
@@ 2 2 -105.724460921187969
@@ 2 3 -105.576798560106809
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6005 %
Double Excitation Contribution (+/-): 0.1767 % / 3.2227 %
||T1||/||T2|| : 5.3307
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 | | 0.900228 |
| 2 1 | 2 2 | 7 | | -0.382019 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | -0.041948 |
| 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | 0.102302 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.071584 |
| 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | -0.064618 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | 0.046905 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.196571
Printed all double excitations greater than 0.036875
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6156 %
Double Excitation Contribution (+/-): 0.1649 % / 3.2194 %
||T1||/||T2|| : 5.3430
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 | | 0.381279 |
| 2 1 | 2 2 | 7 | | 0.904030 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | 0.102772 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.068796 |
| 2 1 1 1 | 3 10 1 1 | 3 10 | (-) 219 | -0.064824 |
| 2 1 1 1 | 4 10 1 1 | 4 10 | (-) 220 | 0.046828 |
| 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | 0.044388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.196587
Printed all double excitations greater than 0.036793
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7262 %
Double Excitation Contribution (+/-): 0.2209 % / 2.0529 %
||T1||/||T2|| : 6.5559
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 | 11 | | 0.749518 |
| 1 2 | 2 1 | 12 | | -0.379966 |
| 1 2 | 3 1 | 13 | | -0.431595 |
| 2 1 | 3 2 | 8 | | -0.259822 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 7 3 1 2 | 17 15 | (-) 353 | 0.063747 |
| 1 1 2 1 | 8 3 1 2 | 18 15 | (-) 354 | -0.038748 |
| 1 1 2 1 | 9 3 1 2 | 19 15 | (-) 355 | -0.043153 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | (-) 356 | 0.034789 |
| 1 1 2 1 | 3 6 1 2 | 13 18 | (-) 421 | -0.036307 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.197713
Printed all double excitations greater than 0.030158
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1176
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 0.1583984988 4.3102424101
2 0.2695606392 7.3351181221
3 0.4218095737 11.4780223728
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -105.829786868930483
@@ 3 2 -105.718624728531864
@@ 3 3 -105.566375794089836
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3102 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.3729 %
Double Excitation Contribution : 12.6271 %
||T1||/||T2|| : 2.6305
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 | | 0.870568 |
| 3 1 | 2 2 | 7 | | -0.329567 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.084138 |
| 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | -0.206748 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.145000 |
| 1 1 3 1 | 5 8 1 1 | 17 8 | 185 | 0.127960 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.089154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.186947
Printed all double excitations greater than 0.071069
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.3962 %
Double Excitation Contribution : 12.6038 %
||T1||/||T2|| : 2.6333
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 | | 0.332345 |
| 3 1 | 2 2 | 7 | | 0.871954 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 10 1 1 | 1 10 | 217 | -0.210063 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 218 | 0.136303 |
| 3 1 1 1 | 3 10 1 1 | 3 10 | 219 | 0.144712 |
| 3 1 1 1 | 4 10 1 1 | 4 10 | 220 | -0.089613 |
| 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | -0.072452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.186972
Printed all double excitations greater than 0.071004
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.4780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4863 %
Double Excitation Contribution : 10.5137 %
||T1||/||T2|| : 2.9174
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 | 13 | | 0.730103 |
| 1 3 | 2 1 | 14 | | -0.325582 |
| 1 3 | 3 1 | 15 | | -0.398885 |
| 3 1 | 3 2 | 8 | | 0.294587 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 2 2 | 9 21 | 489 | 0.088947 |
| 1 1 3 1 | 1 6 1 2 | 13 18 | 421 | -0.155333 |
| 1 1 3 1 | 2 6 1 2 | 14 18 | 422 | 0.092101 |
| 1 1 3 1 | 3 6 1 2 | 15 18 | 423 | 0.102212 |
| 1 1 3 1 | 11 7 1 2 | 23 19 | 455 | 0.071755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.189194
Printed all double excitations greater than 0.064850
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2328
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 0.1544714649 4.2033823799
2 0.2637244466 7.1763072414
3 0.4113868077 11.1944044821
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -105.833713902902474
@@ 3 2 -105.724460921187969
@@ 3 3 -105.576798560106795
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6005 %
Double Excitation Contribution (+/-): 0.1767 % / 3.2227 %
||T1||/||T2|| : 5.3307
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 | | 0.900228 |
| 3 1 | 2 2 | 7 | | -0.382019 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | -0.041948 |
| 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | 0.102302 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.071584 |
| 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | -0.064618 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | 0.046905 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.196571
Printed all double excitations greater than 0.036875
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6156 %
Double Excitation Contribution (+/-): 0.1649 % / 3.2194 %
||T1||/||T2|| : 5.3430
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 | | 0.381279 |
| 3 1 | 2 2 | 7 | | 0.904030 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | 0.102772 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.068796 |
| 3 1 1 1 | 3 10 1 1 | 3 10 | (-) 219 | -0.064824 |
| 3 1 1 1 | 4 10 1 1 | 4 10 | (-) 220 | 0.046828 |
| 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | 0.044388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.196587
Printed all double excitations greater than 0.036793
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7262 %
Double Excitation Contribution (+/-): 0.2209 % / 2.0529 %
||T1||/||T2|| : 6.5559
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 | 13 | | 0.749518 |
| 1 3 | 2 1 | 14 | | -0.379966 |
| 1 3 | 3 1 | 15 | | -0.431595 |
| 3 1 | 3 2 | 8 | | -0.259822 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 2 2 | 9 21 | (-) 489 | -0.036307 |
| 1 1 3 1 | 1 6 1 2 | 13 18 | (-) 421 | 0.063747 |
| 1 1 3 1 | 2 6 1 2 | 14 18 | (-) 422 | -0.038748 |
| 1 1 3 1 | 3 6 1 2 | 15 18 | (-) 423 | -0.043153 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | (-) 424 | 0.034789 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.197713
Printed all double excitations greater than 0.030158
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1066
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 0.3790433340 10.3142937940
2 0.5119648734 13.9312728727
3 0.5139330831 13.9848305827
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.609142033757323
@@ 4 2 -105.476220494344219
@@ 4 3 -105.474252284657382
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.9651 %
Double Excitation Contribution : 12.0349 %
||T1||/||T2|| : 2.7035
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 3 | | 0.937629 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 2 6 1 1 | 11 6 | 657 | -0.214370 |
| 2 1 3 1 | 3 6 1 1 | 12 6 | 658 | 0.145782 |
| 2 1 3 1 | 4 6 1 1 | 13 6 | 659 | 0.138859 |
| 2 1 3 1 | 5 6 1 1 | 14 6 | 660 | -0.090411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.187579
Printed all double excitations greater than 0.069383
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9313 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9175 %
Double Excitation Contribution : 7.0825 %
||T1||/||T2|| : 3.6220
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 | 10 | | 0.630265 |
| 2 3 | 2 1 | 11 | | -0.245117 |
| 3 2 | 1 1 | 5 | | 0.630265 |
| 3 2 | 2 1 | 6 | | -0.245117 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 11 1 1 | 9 11 | 725 | -0.091578 |
| 2 1 3 1 | 1 11 1 1 | 10 11 | 726 | 0.066453 |
| 2 1 3 1 | 2 11 1 1 | 11 11 | 727 | 0.054968 |
| 2 1 3 1 | 2 11 1 2 | 11 23 | 895 | -0.091578 |
| 2 1 3 1 | 3 11 1 2 | 12 23 | 896 | 0.066453 |
| 2 1 3 1 | 4 11 1 2 | 13 23 | 897 | 0.054968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.192787
Printed all double excitations greater than 0.053226
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.9848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1177 %
Double Excitation Contribution : 6.8823 %
||T1||/||T2|| : 3.6783
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 | 10 | | -0.632048 |
| 2 3 | 2 1 | 11 | | 0.242889 |
| 3 2 | 1 1 | 5 | | 0.632048 |
| 3 2 | 2 1 | 6 | | -0.242889 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 11 1 1 | 9 11 | 725 | -0.091869 |
| 2 1 3 1 | 1 11 1 1 | 10 11 | 726 | 0.066651 |
| 2 1 3 1 | 2 11 1 1 | 11 11 | 727 | 0.055145 |
| 2 1 3 1 | 2 11 1 2 | 11 23 | 895 | 0.091869 |
| 2 1 3 1 | 3 11 1 2 | 12 23 | 896 | -0.066651 |
| 2 1 3 1 | 4 11 1 2 | 13 23 | 897 | -0.055145 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.192995
Printed all double excitations greater than 0.052468
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2118
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 0.3796939820 10.3319988257
2 0.5082112731 13.8291322130
3 0.5135999099 13.9757644780
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.608491385794764
@@ 4 2 -105.479974094634159
@@ 4 3 -105.474585457884942
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3320 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6736 %
Double Excitation Contribution (+/-): 0.1673 % / 3.1592 %
||T1||/||T2|| : 5.3909
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 3 | | 0.982945 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 2 6 1 1 | 11 6 | (-) 657 | 0.109545 |
| 2 1 3 1 | 3 6 1 1 | 12 6 | (-) 658 | -0.074633 |
| 2 1 3 1 | 4 6 1 1 | 13 6 | (-) 659 | -0.070214 |
| 2 1 3 1 | 5 6 1 1 | 14 6 | (-) 660 | 0.048470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.196645
Printed all double excitations greater than 0.036477
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4700 %
Double Excitation Contribution (+/-): 0.7709 % / 1.7591 %
||T1||/||T2|| : 6.2069
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 | 10 | | 0.632000 |
| 2 3 | 2 1 | 11 | | -0.276543 |
| 3 2 | 1 1 | 5 | | 0.632000 |
| 3 2 | 2 1 | 6 | | -0.276543 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 11 1 1 | 9 11 | (+) 725 | -0.034533 |
| 3 1 2 1 | 5 11 1 1 | 9 11 | (-) 725 | 0.046861 |
| 2 1 3 1 | 1 11 1 1 | 10 11 | (-) 726 | -0.033968 |
| 2 1 3 1 | 2 11 1 2 | 11 23 | (+) 895 | -0.034533 |
| 2 1 3 1 | 2 11 1 2 | 11 23 | (-) 895 | 0.046861 |
| 2 1 3 1 | 3 11 1 2 | 12 23 | (-) 896 | -0.033968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.197454
Printed all double excitations greater than 0.031812
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.9758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3972 %
Double Excitation Contribution (+/-): 0.7850 % / 1.8178 %
||T1||/||T2|| : 6.1172
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 | 10 | | -0.644981 |
| 2 3 | 2 1 | 11 | | 0.251150 |
| 3 2 | 1 1 | 5 | | 0.644981 |
| 3 2 | 2 1 | 6 | | -0.251150 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 11 1 1 | 9 11 | (+) 725 | -0.035289 |
| 3 1 2 1 | 5 11 1 1 | 9 11 | (-) 725 | 0.047670 |
| 2 1 3 1 | 1 11 1 1 | 10 11 | (-) 726 | -0.034597 |
| 2 1 3 1 | 2 11 1 2 | 11 23 | (+) 895 | 0.035289 |
| 2 1 3 1 | 2 11 1 2 | 11 23 | (-) 895 | -0.047670 |
| 2 1 3 1 | 3 11 1 2 | 12 23 | (-) 896 | 0.034597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.197380
Printed all double excitations greater than 0.032267
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 34
Number of t2 amplitudes : 1300
Total number of amplitudes in ccsd : 1334
Iter. 1: Coupled cluster RSTAR energy : -105.9881853677669028
Iter. 1: Coupled cluster CC3 energy : -106.0023592358239881
Iter. 2: Coupled cluster CC3 energy : -105.9989612079226617
Iter. 3: Coupled cluster CC3 energy : -105.9996607439069720
Iter. 4: Coupled cluster CC3 energy : -106.0001289757068719
Iter. 5: Coupled cluster CC3 energy : -106.0003021642807255
Iter. 6: Coupled cluster CC3 energy : -106.0003816158867664
Iter. 7: Coupled cluster CC3 energy : -106.0004174927012315
Iter. 8: Coupled cluster CC3 energy : -106.0004344317745080
Iter. 9: Coupled cluster CC3 energy : -106.0004315937897132
Iter. 10: Coupled cluster CC3 energy : -106.0004362096470203
Iter. 11: Coupled cluster CC3 energy : -106.0004380241660868
Iter. 12: Coupled cluster CC3 energy : -106.0004386631179756
Iter. 13: Coupled cluster CC3 energy : -106.0004391781872783
Iter. 14: Coupled cluster CC3 energy : -106.0004397281345092
Iter. 15: Coupled cluster CC3 energy : -106.0004398806452741
Iter. 16: Coupled cluster CC3 energy : -106.0004399168508087
Iter. 17: Coupled cluster CC3 energy : -106.0004399247671500
CC3 energy converged to within 0.10D-07 is -106.000439924767
Final 2-norm of the CC vector function: 3.13580605D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -105.7690901334
Total RSTAR energy: -105.9881853678
Total CC3 energy: -106.0004399248
+--------------------------------------------+
! 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: 1334
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= 0.226603
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1081301930 2.9423722265
2 0.1700807950 4.6281338603
3 0.2218287345 6.0362669222
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -105.892309731762666
@@ 1 2 -105.830359129738383
@@ 1 3 -105.778611190307046
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9424 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.8503 %
Double Excitation Contribution : 25.1497 %
||T1||/||T2|| : 1.7252
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.748928 |
| 1 1 | 3 2 | 15 | | -0.376940 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 13 13 | 91 | -0.273835 |
| 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.207113 |
| 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | 0.302015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9550
Printed all single excitations greater than 0.173032
Printed all double excitations greater than 0.100299
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.6281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.8597 %
Double Excitation Contribution : 20.1403 %
||T1||/||T2|| : 1.9913
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 14 | | 0.856704 |
| 1 1 | 4 2 | 16 | | 0.196809 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | -0.270463 |
| 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.090131 |
| 1 1 1 1 | 2 2 2 2 | 14 14 | 105 | 0.206360 |
| 1 1 1 1 | 3 2 2 2 | 15 14 | 119 | 0.166668 |
| 1 1 1 1 | 6 2 2 2 | 18 14 | 167 | 0.090973 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.178729
Printed all double excitations greater than 0.089756
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.0363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.4515 %
Double Excitation Contribution : 19.5485 %
||T1||/||T2|| : 2.0287
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.393178 |
| 1 1 | 3 2 | 15 | | 0.799762 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 13 13 | 91 | -0.162906 |
| 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.114219 |
| 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | -0.197398 |
| 1 1 1 1 | 3 2 2 2 | 15 14 | 119 | 0.181180 |
| 1 1 1 1 | 3 3 2 2 | 15 15 | 120 | 0.187684 |
| 1 1 1 1 | 4 3 2 2 | 16 15 | 135 | -0.102568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.179389
Printed all double excitations greater than 0.088427
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= 0.221829
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.108172 2.943497
2 0.170124 4.629303
3 0.221878 6.037608
Converged root to diff. -0.000049 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -105.778561924733111
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.8882 %
Double Excitation Contribution : 25.1118 %
||T1||/||T2|| : 1.7269
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.749064 |
| 1 1 | 3 2 | 15 | | -0.377078 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 13 13 | 91 | -0.273523 |
| 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.207005 |
| 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | 0.301769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9550
Printed all single excitations greater than 0.173076
Printed all double excitations greater than 0.100223
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.6293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.8990 %
Double Excitation Contribution : 20.1010 %
||T1||/||T2|| : 1.9937
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 14 | | 0.856895 |
| 1 1 | 4 2 | 16 | | 0.196802 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | -0.270113 |
| 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.090069 |
| 1 1 1 1 | 2 2 2 2 | 14 14 | 105 | 0.206158 |
| 1 1 1 1 | 3 2 2 2 | 15 14 | 119 | 0.166503 |
| 1 1 1 1 | 6 2 2 2 | 18 14 | 167 | 0.090950 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.178773
Printed all double excitations greater than 0.089668
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.0376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.4874 %
Double Excitation Contribution : 19.5126 %
||T1||/||T2|| : 2.0310
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.393379 |
| 1 1 | 3 2 | 15 | | 0.799886 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 13 13 | 91 | -0.162687 |
| 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.114055 |
| 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | -0.197198 |
| 1 1 1 1 | 3 2 2 2 | 15 14 | 119 | 0.181014 |
| 1 1 1 1 | 3 3 2 2 | 15 15 | 120 | 0.187520 |
| 1 1 1 1 | 4 3 2 2 | 16 15 | 135 | -0.102560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.179430
Printed all double excitations greater than 0.088346
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= 0.170124
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.108583 2.954700
2 0.170544 4.640735
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= 0.170544
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.108579 2.954576
2 0.170540 4.640621
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 -105.829900231002128
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.2982 %
Double Excitation Contribution : 24.7018 %
||T1||/||T2|| : 1.7459
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.750573 |
| 1 1 | 3 2 | 15 | | -0.378455 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 13 13 | 91 | -0.270289 |
| 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.205756 |
| 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | 0.299021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.173549
Printed all double excitations greater than 0.099402
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.6406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.3187 %
Double Excitation Contribution : 19.6813 %
||T1||/||T2|| : 2.0201
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 14 | | 0.858902 |
| 1 1 | 4 2 | 16 | | 0.196843 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | -0.266363 |
| 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.089501 |
| 1 1 1 1 | 2 2 2 2 | 14 14 | 105 | 0.204008 |
| 1 1 1 1 | 3 2 2 2 | 15 14 | 119 | 0.164417 |
| 1 1 1 1 | 6 2 2 2 | 18 14 | 167 | 0.090755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.179241
Printed all double excitations greater than 0.088727
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.108579
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.109032 2.966910
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.109032
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.109028 2.966789
Converged root to diff. 0.000004 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -105.891412413532109
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9668 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.7403 %
Double Excitation Contribution : 24.2597 %
||T1||/||T2|| : 1.7669
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.752044 |
| 1 1 | 3 2 | 15 | | -0.380321 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 13 13 | 91 | -0.266751 |
| 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.204229 |
| 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | 0.296124 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.174058
Printed all double excitations greater than 0.098508
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2634
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= 0.221749
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0617911379 1.6814223933
2 0.1634170118 4.4468030954
3 0.2187672987 5.9529610165
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -105.938648786899677
@@ 1 2 -105.837022912936405
@@ 1 3 -105.781672626104552
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.6814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4576 %
Double Excitation Contribution (+/-): 0.2642 % / 1.2782 %
||T1||/||T2|| : 7.9897
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.799901 |
| 1 1 | 2 2 | 14 | | -0.320974 |
| 1 1 | 3 2 | 15 | | -0.480552 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.038152 |
| 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.048754 |
| 1 1 1 1 | 6 1 2 2 | 18 13 | (-) 166 | 0.026015 |
| 1 1 1 1 | 4 3 2 2 | 16 15 | (-) 135 | 0.025955 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | 0.026330 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | 0.026330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.198452
Printed all double excitations greater than 0.024839
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.4468 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0058 %
Double Excitation Contribution (+/-): 0.3421 % / 6.6521 %
||T1||/||T2|| : 3.6466
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.266912 |
| 1 1 | 2 2 | 14 | | 0.896711 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.198682 |
| 1 1 1 1 | 3 2 2 2 | 15 14 | (-) 119 | 0.113059 |
| 1 1 1 1 | 4 2 2 2 | 16 14 | (-) 134 | -0.068968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.192879
Printed all double excitations greater than 0.052893
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.9530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4986 %
Double Excitation Contribution (+/-): 0.3752 % / 7.1262 %
||T1||/||T2|| : 3.5115
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.480249 |
| 1 1 | 3 2 | 15 | | 0.825579 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.058985 |
| 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | 0.211769 |
| 1 1 1 1 | 3 2 2 2 | 15 14 | (-) 119 | -0.097051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.192352
Printed all double excitations greater than 0.054777
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= 0.218767
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.061781 1.681140
2 0.163447 4.447616
3 0.218803 5.953934
Converged root to diff. -0.000036 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -105.781636871412957
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.6811 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4581 %
Double Excitation Contribution (+/-): 0.2642 % / 1.2777 %
||T1||/||T2|| : 7.9909
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.799880 |
| 1 1 | 2 2 | 14 | | -0.321019 |
| 1 1 | 3 2 | 15 | | -0.480559 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.038110 |
| 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.048752 |
| 1 1 1 1 | 6 1 2 2 | 18 13 | (-) 166 | 0.026010 |
| 1 1 1 1 | 4 3 2 2 | 16 15 | (-) 135 | 0.025958 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | 0.026325 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | 0.026325 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.198452
Printed all double excitations greater than 0.024835
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.4476 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0154 %
Double Excitation Contribution (+/-): 0.3415 % / 6.6431 %
||T1||/||T2|| : 3.6493
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.266962 |
| 1 1 | 2 2 | 14 | | 0.896731 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.198518 |
| 1 1 1 1 | 3 2 2 2 | 15 14 | (-) 119 | 0.113009 |
| 1 1 1 1 | 4 2 2 2 | 16 14 | (-) 134 | -0.068933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.192889
Printed all double excitations greater than 0.052857
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.9539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5087 %
Double Excitation Contribution (+/-): 0.3745 % / 7.1168 %
||T1||/||T2|| : 3.5141
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.480331 |
| 1 1 | 3 2 | 15 | | 0.825597 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.058957 |
| 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | 0.211620 |
| 1 1 1 1 | 3 2 2 2 | 15 14 | (-) 119 | -0.096978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.192363
Printed all double excitations greater than 0.054740
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= 0.163447
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.061773 1.680923
2 0.163792 4.457011
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= 0.163792
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.061774 1.680965
2 0.163795 4.457076
Converged root to diff. -0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -105.836645396457655
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.6810 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4798 %
Double Excitation Contribution (+/-): 0.2606 % / 1.2596 %
||T1||/||T2|| : 8.0486
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.799771 |
| 1 1 | 2 2 | 14 | | -0.321398 |
| 1 1 | 3 2 | 15 | | -0.480705 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.037435 |
| 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.048387 |
| 1 1 1 1 | 6 1 2 2 | 18 13 | (-) 166 | 0.025808 |
| 1 1 1 1 | 4 3 2 2 | 16 15 | (-) 135 | 0.025803 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | 0.026063 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | 0.026063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.198474
Printed all double excitations greater than 0.024659
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.4571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2139 %
Double Excitation Contribution (+/-): 0.3318 % / 6.4543 %
||T1||/||T2|| : 3.7062
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.268097 |
| 1 1 | 2 2 | 14 | | 0.897095 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.195188 |
| 1 1 1 1 | 3 2 2 2 | 15 14 | (-) 119 | 0.111350 |
| 1 1 1 1 | 4 2 2 2 | 16 14 | (-) 134 | -0.068489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.193095
Printed all double excitations greater than 0.052100
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.061774
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.061741 1.680069
Converged root to diff. 0.000033 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -105.938698537285219
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.6801 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5143 %
Double Excitation Contribution (+/-): 0.2553 % / 1.2304 %
||T1||/||T2|| : 8.1431
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.799597 |
| 1 1 | 2 2 | 14 | | -0.321862 |
| 1 1 | 3 2 | 15 | | -0.481029 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.036369 |
| 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.047774 |
| 1 1 1 1 | 6 1 2 2 | 18 13 | (-) 166 | 0.025463 |
| 1 1 1 1 | 4 3 2 2 | 16 15 | (-) 135 | 0.025525 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | 0.025655 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | 0.025655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.198509
Printed all double excitations greater than 0.024378
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1176
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= 0.421810
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1527968127 4.1578127761
2 0.2666558402 7.2560745194
3 0.4169907587 11.3468957457
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -105.847643112081300
@@ 2 2 -105.733784084570473
@@ 2 3 -105.583449166113098
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.9413 %
Double Excitation Contribution : 26.0587 %
||T1||/||T2|| : 1.6845
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 | | 0.803256 |
| 2 1 | 2 2 | 7 | | -0.299249 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.111025 |
| 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | -0.330873 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.211119 |
| 1 1 2 1 | 7 8 1 1 | 17 8 | 185 | 0.201356 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.103369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.171978
Printed all double excitations greater than 0.102095
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.1333 %
Double Excitation Contribution : 23.8667 %
||T1||/||T2|| : 1.7860
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 | | 0.289830 |
| 2 1 | 2 2 | 7 | | 0.821593 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 10 1 1 | 1 10 | 217 | -0.307652 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 218 | 0.186412 |
| 2 1 1 1 | 3 10 1 1 | 3 10 | 219 | 0.197236 |
| 2 1 1 1 | 4 10 1 1 | 4 10 | 220 | -0.101194 |
| 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | -0.125823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.174509
Printed all double excitations greater than 0.097707
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.4762 %
Double Excitation Contribution : 22.5238 %
||T1||/||T2|| : 1.8547
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 | 11 | | 0.743299 |
| 1 2 | 2 1 | 12 | | -0.273282 |
| 1 2 | 3 1 | 13 | | -0.372744 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 7 3 1 2 | 17 15 | 353 | -0.291122 |
| 1 1 2 1 | 8 3 1 2 | 18 15 | 354 | 0.164674 |
| 1 1 2 1 | 9 3 1 2 | 19 15 | 355 | 0.183055 |
| 1 1 2 1 | 3 6 1 2 | 13 18 | 421 | 0.126345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.176041
Printed all double excitations greater than 0.094919
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= 0.416991
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152864 4.159639
2 0.266702 7.257339
3 0.417049 11.348484
Converged root to diff. -0.000058 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -105.583390802462560
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.0063 %
Double Excitation Contribution : 25.9937 %
||T1||/||T2|| : 1.6873
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 | | 0.803592 |
| 2 1 | 2 2 | 7 | | -0.299423 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.110975 |
| 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | -0.330337 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.210850 |
| 1 1 2 1 | 7 8 1 1 | 17 8 | 185 | 0.201086 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.103338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.172054
Printed all double excitations greater than 0.101968
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.1808 %
Double Excitation Contribution : 23.8192 %
||T1||/||T2|| : 1.7884
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 | | 0.290089 |
| 2 1 | 2 2 | 7 | | 0.821789 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 10 1 1 | 1 10 | 217 | -0.307315 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 218 | 0.186242 |
| 2 1 1 1 | 3 10 1 1 | 3 10 | 219 | 0.197085 |
| 2 1 1 1 | 4 10 1 1 | 4 10 | 220 | -0.101157 |
| 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | -0.125574 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.174563
Printed all double excitations greater than 0.097610
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3485 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.5415 %
Double Excitation Contribution : 22.4585 %
||T1||/||T2|| : 1.8581
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 | 11 | | 0.743551 |
| 1 2 | 2 1 | 12 | | -0.273485 |
| 1 2 | 3 1 | 13 | | -0.372948 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 7 3 1 2 | 17 15 | 353 | -0.290482 |
| 1 1 2 1 | 8 3 1 2 | 18 15 | 354 | 0.164288 |
| 1 1 2 1 | 9 3 1 2 | 19 15 | 355 | 0.182687 |
| 1 1 2 1 | 3 6 1 2 | 13 18 | 421 | 0.126285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.176115
Printed all double excitations greater than 0.094781
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= 0.266702
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154613 4.207247
2 0.267929 7.290712
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= 0.267929
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154599 4.206840
2 0.267919 7.290458
Converged root to diff. 0.000009 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -105.732520519105691
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.7817 %
Double Excitation Contribution : 24.2183 %
||T1||/||T2|| : 1.7689
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 | | 0.812675 |
| 2 1 | 2 2 | 7 | | -0.304027 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.109337 |
| 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | -0.315651 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.203328 |
| 1 1 2 1 | 7 8 1 1 | 17 8 | 185 | 0.192746 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.102685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.174105
Printed all double excitations greater than 0.098424
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.5013 %
Double Excitation Contribution : 22.4987 %
||T1||/||T2|| : 1.8560
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 | | 0.296764 |
| 2 1 | 2 2 | 7 | | 0.827375 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 10 1 1 | 1 10 | 217 | -0.297782 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 218 | 0.181166 |
| 2 1 1 1 | 3 10 1 1 | 3 10 | 219 | 0.192762 |
| 2 1 1 1 | 4 10 1 1 | 4 10 | 220 | -0.100605 |
| 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | -0.118678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.176070
Printed all double excitations greater than 0.094866
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.154599
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.155645 4.235312
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.155645
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.155635 4.235039
Converged root to diff. 0.000010 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -105.844805083992497
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.8319 %
Double Excitation Contribution : 23.1681 %
||T1||/||T2|| : 1.8211
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 | | 0.818019 |
| 2 1 | 2 2 | 7 | | -0.306645 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.108150 |
| 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | -0.306811 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.198691 |
| 1 1 2 1 | 7 8 1 1 | 17 8 | 185 | 0.187697 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.102152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.175308
Printed all double excitations greater than 0.096267
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2328
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= 0.411387
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1513594252 4.1186994722
2 0.2624754405 7.1423200570
3 0.4109556509 11.1826721111
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -105.849080499592233
@@ 2 2 -105.737964484273547
@@ 2 3 -105.589484273822933
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1187 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7851 %
Double Excitation Contribution (+/-): 0.3666 % / 7.8483 %
||T1||/||T2|| : 3.3426
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 | | 0.885509 |
| 2 1 | 2 2 | 7 | | -0.355097 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | -0.064049 |
| 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | 0.180041 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.114728 |
| 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | -0.109963 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | 0.057360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.191609
Printed all double excitations greater than 0.057323
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6697 %
Double Excitation Contribution (+/-): 0.3162 % / 7.0140 %
||T1||/||T2|| : 3.5556
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 | | 0.341680 |
| 2 1 | 2 2 | 7 | | 0.897919 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | 0.163149 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.100579 |
| 2 1 1 1 | 3 10 1 1 | 3 10 | (-) 219 | -0.101075 |
| 2 1 1 1 | 4 10 1 1 | 4 10 | (-) 220 | 0.054902 |
| 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | 0.076767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.192530
Printed all double excitations greater than 0.054149
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3541 %
Double Excitation Contribution (+/-): 0.7450 % / 5.9009 %
||T1||/||T2|| : 3.7479
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 | 11 | | 0.785583 |
| 1 2 | 2 1 | 12 | | -0.334927 |
| 1 2 | 3 1 | 13 | | -0.418582 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 7 3 1 2 | 17 15 | (-) 353 | 0.147945 |
| 1 1 2 1 | 8 3 1 2 | 18 15 | (-) 354 | -0.078915 |
| 1 1 2 1 | 9 3 1 2 | 19 15 | (-) 355 | -0.090896 |
| 1 1 2 1 | 3 6 1 2 | 13 18 | (-) 421 | -0.066818 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.193240
Printed all double excitations greater than 0.051559
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= 0.410956
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.151356 4.118608
2 0.262473 7.142241
3 0.410952 11.182576
Converged root to diff. 0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -105.589487803169561
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7851 %
Double Excitation Contribution (+/-): 0.3666 % / 7.8483 %
||T1||/||T2|| : 3.3426
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 | | 0.885510 |
| 2 1 | 2 2 | 7 | | -0.355095 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | -0.064048 |
| 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | 0.180041 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.114729 |
| 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | -0.109963 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | 0.057361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.191609
Printed all double excitations greater than 0.057323
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6697 %
Double Excitation Contribution (+/-): 0.3162 % / 7.0140 %
||T1||/||T2|| : 3.5556
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 | | 0.341675 |
| 2 1 | 2 2 | 7 | | 0.897921 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | 0.163149 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.100579 |
| 2 1 1 1 | 3 10 1 1 | 3 10 | (-) 219 | -0.101075 |
| 2 1 1 1 | 4 10 1 1 | 4 10 | (-) 220 | 0.054903 |
| 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | 0.076766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.192530
Printed all double excitations greater than 0.054149
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3541 %
Double Excitation Contribution (+/-): 0.7450 % / 5.9009 %
||T1||/||T2|| : 3.7479
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 | 11 | | 0.785583 |
| 1 2 | 2 1 | 12 | | -0.334927 |
| 1 2 | 3 1 | 13 | | -0.418582 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 7 3 1 2 | 17 15 | (-) 353 | 0.147945 |
| 1 1 2 1 | 8 3 1 2 | 18 15 | (-) 354 | -0.078915 |
| 1 1 2 1 | 9 3 1 2 | 19 15 | (-) 355 | -0.090896 |
| 1 1 2 1 | 3 6 1 2 | 13 18 | (-) 421 | -0.066818 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.193240
Printed all double excitations greater than 0.051559
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= 0.262473
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152839 4.158970
2 0.263578 7.172327
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= 0.263578
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152847 4.159188
2 0.263585 7.172514
Converged root to diff. -0.000007 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -105.736854878875619
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5220 %
Double Excitation Contribution (+/-): 0.3317 % / 7.1463 %
||T1||/||T2|| : 3.5175
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 | | 0.887876 |
| 2 1 | 2 2 | 7 | | -0.359154 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | -0.061858 |
| 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | 0.169866 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.109207 |
| 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | -0.104341 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | 0.056633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.192377
Printed all double excitations greater than 0.054692
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1921 %
Double Excitation Contribution (+/-): 0.2903 % / 6.5176 %
||T1||/||T2|| : 3.6998
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 | | 0.348037 |
| 2 1 | 2 2 | 7 | | 0.898394 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | 0.156740 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.097189 |
| 2 1 1 1 | 3 10 1 1 | 3 10 | (-) 219 | -0.097313 |
| 2 1 1 1 | 4 10 1 1 | 4 10 | (-) 220 | 0.054379 |
| 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | 0.072487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.193072
Printed all double excitations greater than 0.052184
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.152847
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.153696 4.182292
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.153696
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.153702 4.182449
Converged root to diff. -0.000006 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -105.846737762684469
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1824 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9350 %
Double Excitation Contribution (+/-): 0.3126 % / 6.7524 %
||T1||/||T2|| : 3.6269
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 | | 0.889208 |
| 2 1 | 2 2 | 7 | | -0.361356 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | -0.060485 |
| 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | 0.163997 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.105960 |
| 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | -0.101052 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | 0.056137 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.192806
Printed all double excitations greater than 0.053160
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1176
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= 0.421810
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1527968127 4.1578127761
2 0.2666558402 7.2560745194
3 0.4169907587 11.3468957457
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -105.847643112081300
@@ 3 2 -105.733784084570487
@@ 3 3 -105.583449166113098
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.9413 %
Double Excitation Contribution : 26.0587 %
||T1||/||T2|| : 1.6845
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 | | 0.803256 |
| 3 1 | 2 2 | 7 | | -0.299249 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.111025 |
| 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | -0.330873 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.211119 |
| 1 1 3 1 | 5 8 1 1 | 17 8 | 185 | 0.201356 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.103369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.171978
Printed all double excitations greater than 0.102095
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.1333 %
Double Excitation Contribution : 23.8667 %
||T1||/||T2|| : 1.7860
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 | | 0.289830 |
| 3 1 | 2 2 | 7 | | 0.821593 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 10 1 1 | 1 10 | 217 | -0.307652 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 218 | 0.186412 |
| 3 1 1 1 | 3 10 1 1 | 3 10 | 219 | 0.197236 |
| 3 1 1 1 | 4 10 1 1 | 4 10 | 220 | -0.101194 |
| 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | -0.125823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.174509
Printed all double excitations greater than 0.097707
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.4762 %
Double Excitation Contribution : 22.5238 %
||T1||/||T2|| : 1.8547
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 | 13 | | 0.743299 |
| 1 3 | 2 1 | 14 | | -0.273282 |
| 1 3 | 3 1 | 15 | | -0.372744 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 2 2 | 9 21 | 489 | 0.126345 |
| 1 1 3 1 | 1 6 1 2 | 13 18 | 421 | -0.291122 |
| 1 1 3 1 | 2 6 1 2 | 14 18 | 422 | 0.164674 |
| 1 1 3 1 | 3 6 1 2 | 15 18 | 423 | 0.183055 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.176041
Printed all double excitations greater than 0.094919
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= 0.416991
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152864 4.159639
2 0.266702 7.257339
3 0.417049 11.348484
Converged root to diff. -0.000058 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -105.583390802462560
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.0063 %
Double Excitation Contribution : 25.9937 %
||T1||/||T2|| : 1.6873
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 | | 0.803592 |
| 3 1 | 2 2 | 7 | | -0.299423 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.110975 |
| 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | -0.330337 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.210850 |
| 1 1 3 1 | 5 8 1 1 | 17 8 | 185 | 0.201086 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.103338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.172054
Printed all double excitations greater than 0.101968
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.1808 %
Double Excitation Contribution : 23.8192 %
||T1||/||T2|| : 1.7884
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 | | 0.290089 |
| 3 1 | 2 2 | 7 | | 0.821789 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 10 1 1 | 1 10 | 217 | -0.307315 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 218 | 0.186242 |
| 3 1 1 1 | 3 10 1 1 | 3 10 | 219 | 0.197085 |
| 3 1 1 1 | 4 10 1 1 | 4 10 | 220 | -0.101157 |
| 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | -0.125574 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.174563
Printed all double excitations greater than 0.097610
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3485 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.5415 %
Double Excitation Contribution : 22.4585 %
||T1||/||T2|| : 1.8581
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 | 13 | | 0.743551 |
| 1 3 | 2 1 | 14 | | -0.273485 |
| 1 3 | 3 1 | 15 | | -0.372948 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 2 2 | 9 21 | 489 | 0.126285 |
| 1 1 3 1 | 1 6 1 2 | 13 18 | 421 | -0.290482 |
| 1 1 3 1 | 2 6 1 2 | 14 18 | 422 | 0.164288 |
| 1 1 3 1 | 3 6 1 2 | 15 18 | 423 | 0.182687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.176115
Printed all double excitations greater than 0.094781
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= 0.266702
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154613 4.207247
2 0.267929 7.290712
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= 0.267929
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154599 4.206840
2 0.267919 7.290458
Converged root to diff. 0.000009 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -105.732520519105691
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.7817 %
Double Excitation Contribution : 24.2183 %
||T1||/||T2|| : 1.7689
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 | | 0.812675 |
| 3 1 | 2 2 | 7 | | -0.304027 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.109337 |
| 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | -0.315651 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.203328 |
| 1 1 3 1 | 5 8 1 1 | 17 8 | 185 | 0.192746 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.102685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.174105
Printed all double excitations greater than 0.098424
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.5013 %
Double Excitation Contribution : 22.4987 %
||T1||/||T2|| : 1.8560
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 | | 0.296764 |
| 3 1 | 2 2 | 7 | | 0.827375 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 10 1 1 | 1 10 | 217 | -0.297782 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 218 | 0.181166 |
| 3 1 1 1 | 3 10 1 1 | 3 10 | 219 | 0.192762 |
| 3 1 1 1 | 4 10 1 1 | 4 10 | 220 | -0.100605 |
| 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | -0.118678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.176070
Printed all double excitations greater than 0.094866
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.154599
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.155645 4.235312
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.155645
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.155635 4.235039
Converged root to diff. 0.000010 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -105.844805083992497
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.8319 %
Double Excitation Contribution : 23.1681 %
||T1||/||T2|| : 1.8211
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 | | 0.818019 |
| 3 1 | 2 2 | 7 | | -0.306645 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.108150 |
| 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | -0.306811 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.198691 |
| 1 1 3 1 | 5 8 1 1 | 17 8 | 185 | 0.187697 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.102152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.175308
Printed all double excitations greater than 0.096267
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2328
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= 0.411387
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1513594252 4.1186994722
2 0.2624754405 7.1423200570
3 0.4109556509 11.1826721111
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -105.849080499592219
@@ 3 2 -105.737964484273547
@@ 3 3 -105.589484273822933
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1187 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7851 %
Double Excitation Contribution (+/-): 0.3666 % / 7.8483 %
||T1||/||T2|| : 3.3426
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 | | 0.885509 |
| 3 1 | 2 2 | 7 | | -0.355097 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | -0.064049 |
| 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | 0.180041 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.114728 |
| 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | -0.109963 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | 0.057360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.191609
Printed all double excitations greater than 0.057323
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6697 %
Double Excitation Contribution (+/-): 0.3162 % / 7.0140 %
||T1||/||T2|| : 3.5556
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 | | 0.341680 |
| 3 1 | 2 2 | 7 | | 0.897919 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | 0.163149 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.100579 |
| 3 1 1 1 | 3 10 1 1 | 3 10 | (-) 219 | -0.101075 |
| 3 1 1 1 | 4 10 1 1 | 4 10 | (-) 220 | 0.054902 |
| 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | 0.076767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.192530
Printed all double excitations greater than 0.054149
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3541 %
Double Excitation Contribution (+/-): 0.7450 % / 5.9009 %
||T1||/||T2|| : 3.7479
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 | 13 | | 0.785583 |
| 1 3 | 2 1 | 14 | | -0.334927 |
| 1 3 | 3 1 | 15 | | -0.418582 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 2 2 | 9 21 | (-) 489 | -0.066818 |
| 1 1 3 1 | 1 6 1 2 | 13 18 | (-) 421 | 0.147945 |
| 1 1 3 1 | 2 6 1 2 | 14 18 | (-) 422 | -0.078915 |
| 1 1 3 1 | 3 6 1 2 | 15 18 | (-) 423 | -0.090896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.193240
Printed all double excitations greater than 0.051559
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= 0.410956
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.151356 4.118608
2 0.262473 7.142241
3 0.410952 11.182576
Converged root to diff. 0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -105.589487803169561
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7851 %
Double Excitation Contribution (+/-): 0.3666 % / 7.8483 %
||T1||/||T2|| : 3.3426
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 | | 0.885510 |
| 3 1 | 2 2 | 7 | | -0.355095 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | -0.064048 |
| 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | 0.180041 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.114729 |
| 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | -0.109963 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | 0.057361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.191609
Printed all double excitations greater than 0.057323
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6697 %
Double Excitation Contribution (+/-): 0.3162 % / 7.0140 %
||T1||/||T2|| : 3.5556
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 | | 0.341675 |
| 3 1 | 2 2 | 7 | | 0.897921 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | 0.163149 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.100579 |
| 3 1 1 1 | 3 10 1 1 | 3 10 | (-) 219 | -0.101075 |
| 3 1 1 1 | 4 10 1 1 | 4 10 | (-) 220 | 0.054903 |
| 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | 0.076766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.192530
Printed all double excitations greater than 0.054149
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3541 %
Double Excitation Contribution (+/-): 0.7450 % / 5.9009 %
||T1||/||T2|| : 3.7479
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 | 13 | | 0.785583 |
| 1 3 | 2 1 | 14 | | -0.334927 |
| 1 3 | 3 1 | 15 | | -0.418582 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 2 2 | 9 21 | (-) 489 | -0.066818 |
| 1 1 3 1 | 1 6 1 2 | 13 18 | (-) 421 | 0.147945 |
| 1 1 3 1 | 2 6 1 2 | 14 18 | (-) 422 | -0.078915 |
| 1 1 3 1 | 3 6 1 2 | 15 18 | (-) 423 | -0.090896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.193240
Printed all double excitations greater than 0.051559
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= 0.262473
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152839 4.158970
2 0.263578 7.172327
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= 0.263578
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152847 4.159188
2 0.263585 7.172514
Converged root to diff. -0.000007 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -105.736854878875633
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5220 %
Double Excitation Contribution (+/-): 0.3317 % / 7.1463 %
||T1||/||T2|| : 3.5175
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 | | 0.887876 |
| 3 1 | 2 2 | 7 | | -0.359154 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | -0.061858 |
| 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | 0.169866 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.109207 |
| 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | -0.104341 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | 0.056633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.192377
Printed all double excitations greater than 0.054692
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1921 %
Double Excitation Contribution (+/-): 0.2903 % / 6.5176 %
||T1||/||T2|| : 3.6998
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 | | 0.348037 |
| 3 1 | 2 2 | 7 | | 0.898394 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | 0.156740 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.097189 |
| 3 1 1 1 | 3 10 1 1 | 3 10 | (-) 219 | -0.097313 |
| 3 1 1 1 | 4 10 1 1 | 4 10 | (-) 220 | 0.054379 |
| 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | 0.072487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.193072
Printed all double excitations greater than 0.052184
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.152847
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.153696 4.182292
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.153696
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.153702 4.182449
Converged root to diff. -0.000006 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -105.846737762684469
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1824 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9350 %
Double Excitation Contribution (+/-): 0.3126 % / 6.7524 %
||T1||/||T2|| : 3.6269
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 | | 0.889208 |
| 3 1 | 2 2 | 7 | | -0.361356 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | -0.060485 |
| 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | 0.163997 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.105960 |
| 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | -0.101052 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | 0.056137 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.192806
Printed all double excitations greater than 0.053160
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1066
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= 0.513933
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3778443609 10.2816680753
2 0.4737698948 12.8919346333
3 0.4757422888 12.9456062050
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.622595563893626
@@ 4 2 -105.526670030013463
@@ 4 3 -105.524697635982974
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.7653 %
Double Excitation Contribution : 23.2347 %
||T1||/||T2|| : 1.8177
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 3 | | 0.875890 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 2 6 1 1 | 11 6 | 657 | -0.326682 |
| 2 1 3 1 | 3 6 1 1 | 12 6 | 658 | 0.203698 |
| 2 1 3 1 | 4 6 1 1 | 13 6 | 659 | 0.200788 |
| 2 1 3 1 | 5 6 1 1 | 14 6 | 660 | -0.107129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.175232
Printed all double excitations greater than 0.096405
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 65.7321 %
Double Excitation Contribution : 34.2679 %
||T1||/||T2|| : 1.3850
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 | 10 | | 0.546130 |
| 2 3 | 2 1 | 11 | | -0.168029 |
| 3 2 | 1 1 | 5 | | 0.546130 |
| 3 2 | 2 1 | 6 | | -0.168029 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 11 1 1 | 9 11 | 725 | -0.295873 |
| 2 1 3 1 | 1 11 1 1 | 10 11 | 726 | 0.161360 |
| 2 1 3 1 | 2 11 1 1 | 11 11 | 727 | 0.165571 |
| 2 1 3 1 | 2 11 1 2 | 11 23 | 895 | -0.295873 |
| 2 1 3 1 | 3 11 1 2 | 12 23 | 896 | 0.161360 |
| 2 1 3 1 | 4 11 1 2 | 13 23 | 897 | 0.165571 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.162151
Printed all double excitations greater than 0.117078
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 65.7084 %
Double Excitation Contribution : 34.2916 %
||T1||/||T2|| : 1.3843
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 | 10 | | -0.547467 |
| 2 3 | 2 1 | 11 | | 0.164379 |
| 3 2 | 1 1 | 5 | | 0.547467 |
| 3 2 | 2 1 | 6 | | -0.164379 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 11 1 1 | 9 11 | 725 | -0.297047 |
| 2 1 3 1 | 1 11 1 1 | 10 11 | 726 | 0.162013 |
| 2 1 3 1 | 2 11 1 1 | 11 11 | 727 | 0.166267 |
| 2 1 3 1 | 2 11 1 2 | 11 23 | 895 | 0.297047 |
| 2 1 3 1 | 3 11 1 2 | 12 23 | 896 | -0.162013 |
| 2 1 3 1 | 4 11 1 2 | 13 23 | 897 | -0.166267 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.162121
Printed all double excitations greater than 0.117118
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= 0.475742
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.378127 10.289359
2 0.476415 12.963912
3 0.478406 13.018099
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= 0.478406
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.378099 10.288598
2 0.476244 12.959259
3 0.478234 13.013408
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= 0.478234
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.378102 10.288675
2 0.476259 12.959654
3 0.478249 13.013805
Converged root to diff. -0.000015 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -105.522191368057236
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.1052 %
Double Excitation Contribution : 22.8948 %
||T1||/||T2|| : 1.8352
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 3 | | 0.877831 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 2 6 1 1 | 11 6 | 657 | -0.323683 |
| 2 1 3 1 | 3 6 1 1 | 12 6 | 658 | 0.202203 |
| 2 1 3 1 | 4 6 1 1 | 13 6 | 659 | 0.199297 |
| 2 1 3 1 | 5 6 1 1 | 14 6 | 660 | -0.106889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.175619
Printed all double excitations greater than 0.095697
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 67.6880 %
Double Excitation Contribution : 32.3120 %
||T1||/||T2|| : 1.4474
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 | 10 | | 0.553358 |
| 2 3 | 2 1 | 11 | | -0.172925 |
| 3 2 | 1 1 | 5 | | 0.553358 |
| 3 2 | 2 1 | 6 | | -0.172925 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 11 1 1 | 9 11 | 725 | -0.284650 |
| 2 1 3 1 | 1 11 1 1 | 10 11 | 726 | 0.157017 |
| 2 1 3 1 | 2 11 1 1 | 11 11 | 727 | 0.160151 |
| 2 1 3 1 | 2 11 1 2 | 11 23 | 895 | -0.284650 |
| 2 1 3 1 | 3 11 1 2 | 12 23 | 896 | 0.157017 |
| 2 1 3 1 | 4 11 1 2 | 13 23 | 897 | 0.160151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.164545
Printed all double excitations greater than 0.113687
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 67.6815 %
Double Excitation Contribution : 32.3185 %
||T1||/||T2|| : 1.4471
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 | 10 | | -0.554774 |
| 2 3 | 2 1 | 11 | | 0.169209 |
| 3 2 | 1 1 | 5 | | 0.554774 |
| 3 2 | 2 1 | 6 | | -0.169209 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 11 1 1 | 9 11 | 725 | -0.285818 |
| 2 1 3 1 | 1 11 1 1 | 10 11 | 726 | 0.157668 |
| 2 1 3 1 | 2 11 1 1 | 11 11 | 727 | 0.160840 |
| 2 1 3 1 | 2 11 1 2 | 11 23 | 895 | 0.285818 |
| 2 1 3 1 | 3 11 1 2 | 12 23 | 896 | -0.157668 |
| 2 1 3 1 | 4 11 1 2 | 13 23 | 897 | -0.160840 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.164538
Printed all double excitations greater than 0.113699
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= 0.476259
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.378128 10.289389
2 0.476380 12.962971
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= 0.476380
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.378126 10.289335
2 0.476370 12.962694
Converged root to diff. 0.000010 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -105.524069687449341
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2893 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.1191 %
Double Excitation Contribution : 22.8809 %
||T1||/||T2|| : 1.8359
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 3 | | 0.877911 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 2 6 1 1 | 11 6 | 657 | -0.323580 |
| 2 1 3 1 | 3 6 1 1 | 12 6 | 658 | 0.202143 |
| 2 1 3 1 | 4 6 1 1 | 13 6 | 659 | 0.199254 |
| 2 1 3 1 | 5 6 1 1 | 14 6 | 660 | -0.106858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.175635
Printed all double excitations greater than 0.095668
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 67.7960 %
Double Excitation Contribution : 32.2040 %
||T1||/||T2|| : 1.4509
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 | 10 | | 0.553813 |
| 2 3 | 2 1 | 11 | | -0.173017 |
| 3 2 | 1 1 | 5 | | 0.553813 |
| 3 2 | 2 1 | 6 | | -0.173017 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 11 1 1 | 9 11 | 725 | -0.284018 |
| 2 1 3 1 | 1 11 1 1 | 10 11 | 726 | 0.156788 |
| 2 1 3 1 | 2 11 1 1 | 11 11 | 727 | 0.159846 |
| 2 1 3 1 | 2 11 1 2 | 11 23 | 895 | -0.284018 |
| 2 1 3 1 | 3 11 1 2 | 12 23 | 896 | 0.156788 |
| 2 1 3 1 | 4 11 1 2 | 13 23 | 897 | 0.159846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.164677
Printed all double excitations greater than 0.113497
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.378126
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.378772 10.306914
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.378772
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.378765 10.306723
Converged root to diff. 0.000007 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -105.621674801796615
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3067 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.9468 %
Double Excitation Contribution : 22.0532 %
||T1||/||T2|| : 1.8800
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 3 | | 0.882615 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 2 6 1 1 | 11 6 | 657 | -0.316222 |
| 2 1 3 1 | 3 6 1 1 | 12 6 | 658 | 0.198408 |
| 2 1 3 1 | 4 6 1 1 | 13 6 | 659 | 0.195587 |
| 2 1 3 1 | 5 6 1 1 | 14 6 | 660 | -0.106201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.176575
Printed all double excitations greater than 0.093922
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2118
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= 0.513600
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3793162867 10.3217212155
2 0.4717931864 12.8381456619
3 0.4750899982 12.9278564758
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.621123638030198
@@ 4 2 -105.528646738399445
@@ 4 3 -105.525349926550547
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3217 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6587 %
Double Excitation Contribution (+/-): 0.3145 % / 7.0268 %
||T1||/||T2|| : 3.5527
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 3 | | 0.962262 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 2 6 1 1 | 11 6 | (-) 657 | 0.179971 |
| 2 1 3 1 | 3 6 1 1 | 12 6 | (-) 658 | -0.112459 |
| 2 1 3 1 | 4 6 1 1 | 13 6 | (-) 659 | -0.110729 |
| 2 1 3 1 | 5 6 1 1 | 14 6 | (-) 660 | 0.057896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.192519
Printed all double excitations greater than 0.054190
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.0627 %
Double Excitation Contribution (+/-): 9.8791 % / 10.0582 %
||T1||/||T2|| : 2.0039
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 | 10 | | 0.595795 |
| 2 3 | 2 1 | 11 | | -0.202735 |
| 3 2 | 1 1 | 5 | | 0.595795 |
| 3 2 | 2 1 | 6 | | -0.202735 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 11 1 1 | 9 11 | (+) 725 | -0.166689 |
| 3 1 2 1 | 5 11 1 1 | 9 11 | (-) 725 | 0.159781 |
| 2 1 3 1 | 2 11 1 1 | 11 11 | (+) 727 | 0.091716 |
| 2 1 3 1 | 2 11 1 1 | 11 11 | (-) 727 | -0.089724 |
| 2 1 3 1 | 2 11 1 2 | 11 23 | (+) 895 | -0.166689 |
| 2 1 3 1 | 2 11 1 2 | 11 23 | (-) 895 | 0.159781 |
| 2 1 3 1 | 4 11 1 2 | 13 23 | (+) 897 | 0.091716 |
| 2 1 3 1 | 4 11 1 2 | 13 23 | (-) 897 | -0.089724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.178955
Printed all double excitations greater than 0.089303
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.6196 %
Double Excitation Contribution (+/-): 10.1281 % / 10.2523 %
||T1||/||T2|| : 1.9765
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 | 10 | | -0.601066 |
| 2 3 | 2 1 | 11 | | 0.185561 |
| 3 2 | 1 1 | 5 | | 0.601066 |
| 3 2 | 2 1 | 6 | | -0.185561 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 11 1 1 | 9 11 | (+) 725 | -0.169452 |
| 3 1 2 1 | 5 11 1 1 | 9 11 | (-) 725 | 0.161963 |
| 2 1 3 1 | 2 11 1 1 | 11 11 | (+) 727 | 0.093287 |
| 2 1 3 1 | 2 11 1 1 | 11 11 | (-) 727 | -0.090879 |
| 2 1 3 1 | 2 11 1 2 | 11 23 | (+) 895 | 0.169452 |
| 2 1 3 1 | 2 11 1 2 | 11 23 | (-) 895 | -0.161963 |
| 2 1 3 1 | 4 11 1 2 | 13 23 | (+) 897 | -0.093287 |
| 2 1 3 1 | 4 11 1 2 | 13 23 | (-) 897 | 0.090879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.178460
Printed all double excitations greater than 0.090289
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= 0.475090
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.379593 10.329250
2 0.474382 12.908581
3 0.477766 13.000682
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= 0.477766
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.379571 10.328666
2 0.474219 12.904166
3 0.477597 12.996081
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= 0.477597
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.379570 10.328633
2 0.474222 12.904225
3 0.477600 12.996146
Converged root to diff. -0.000002 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -105.522840316357701
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3286 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8004 %
Double Excitation Contribution (+/-): 0.3070 % / 6.8926 %
||T1||/||T2|| : 3.5902
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 3 | | 0.963004 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 2 6 1 1 | 11 6 | (-) 657 | 0.177906 |
| 2 1 3 1 | 3 6 1 1 | 12 6 | (-) 658 | -0.111374 |
| 2 1 3 1 | 4 6 1 1 | 13 6 | (-) 659 | -0.109612 |
| 2 1 3 1 | 5 6 1 1 | 14 6 | (-) 660 | 0.057759 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.192666
Printed all double excitations greater than 0.053664
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9042 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.5919 %
Double Excitation Contribution (+/-): 8.9919 % / 9.4162 %
||T1||/||T2|| : 2.1053
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 | 10 | | 0.600370 |
| 2 3 | 2 1 | 11 | | -0.207454 |
| 3 2 | 1 1 | 5 | | 0.600370 |
| 3 2 | 2 1 | 6 | | -0.207454 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 11 1 1 | 9 11 | (+) 725 | -0.157930 |
| 3 1 2 1 | 5 11 1 1 | 9 11 | (-) 725 | 0.153170 |
| 2 1 3 1 | 2 11 1 1 | 11 11 | (+) 727 | 0.087375 |
| 2 1 3 1 | 2 11 1 1 | 11 11 | (-) 727 | -0.086422 |
| 2 1 3 1 | 2 11 1 2 | 11 23 | (+) 895 | -0.157930 |
| 2 1 3 1 | 2 11 1 2 | 11 23 | (-) 895 | 0.153170 |
| 2 1 3 1 | 4 11 1 2 | 13 23 | (+) 897 | 0.087375 |
| 2 1 3 1 | 4 11 1 2 | 13 23 | (-) 897 | -0.086422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.180656
Printed all double excitations greater than 0.085809
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.1781 %
Double Excitation Contribution (+/-): 9.2194 % / 9.6025 %
||T1||/||T2|| : 2.0768
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 | 10 | | -0.606008 |
| 2 3 | 2 1 | 11 | | 0.189826 |
| 3 2 | 1 1 | 5 | | 0.606008 |
| 3 2 | 2 1 | 6 | | -0.189826 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 11 1 1 | 9 11 | (+) 725 | -0.160596 |
| 3 1 2 1 | 5 11 1 1 | 9 11 | (-) 725 | 0.155306 |
| 2 1 3 1 | 2 11 1 1 | 11 11 | (+) 727 | 0.088892 |
| 2 1 3 1 | 2 11 1 1 | 11 11 | (-) 727 | -0.087556 |
| 2 1 3 1 | 2 11 1 2 | 11 23 | (+) 895 | 0.160596 |
| 2 1 3 1 | 2 11 1 2 | 11 23 | (-) 895 | -0.155306 |
| 2 1 3 1 | 4 11 1 2 | 13 23 | (+) 897 | -0.088892 |
| 2 1 3 1 | 4 11 1 2 | 13 23 | (-) 897 | 0.087556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.180198
Printed all double excitations greater than 0.086768
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= 0.474222
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.379609 10.329686
2 0.474426 12.909799
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= 0.474426
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.379610 10.329726
2 0.474424 12.909731
Converged root to diff. 0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -105.526016043379684
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8102 %
Double Excitation Contribution (+/-): 0.3063 % / 6.8835 %
||T1||/||T2|| : 3.5929
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 3 | | 0.963055 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 2 6 1 1 | 11 6 | (-) 657 | 0.177774 |
| 2 1 3 1 | 3 6 1 1 | 12 6 | (-) 658 | -0.111302 |
| 2 1 3 1 | 4 6 1 1 | 13 6 | (-) 659 | -0.109559 |
| 2 1 3 1 | 5 6 1 1 | 14 6 | (-) 660 | 0.057723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.192676
Printed all double excitations greater than 0.053628
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.7297 %
Double Excitation Contribution (+/-): 8.9139 % / 9.3564 %
||T1||/||T2|| : 2.1150
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 | 10 | | 0.600875 |
| 2 3 | 2 1 | 11 | | -0.207625 |
| 3 2 | 1 1 | 5 | | 0.600875 |
| 3 2 | 2 1 | 6 | | -0.207625 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 11 1 1 | 9 11 | (+) 725 | -0.157126 |
| 3 1 2 1 | 5 11 1 1 | 9 11 | (-) 725 | 0.152548 |
| 2 1 3 1 | 2 11 1 1 | 11 11 | (+) 727 | 0.086996 |
| 2 1 3 1 | 2 11 1 1 | 11 11 | (-) 727 | -0.086096 |
| 2 1 3 1 | 2 11 1 2 | 11 23 | (+) 895 | -0.157126 |
| 2 1 3 1 | 2 11 1 2 | 11 23 | (-) 895 | 0.152548 |
| 2 1 3 1 | 4 11 1 2 | 13 23 | (+) 897 | 0.086996 |
| 2 1 3 1 | 4 11 1 2 | 13 23 | (-) 897 | -0.086096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.180809
Printed all double excitations greater than 0.085487
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.379610
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.380215 10.346186
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.380215
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.380219 10.346298
Converged root to diff. -0.000004 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -105.620220470880838
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1375 %
Double Excitation Contribution (+/-): 0.2898 % / 6.5727 %
||T1||/||T2|| : 3.6840
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 3 | | 0.964763 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 2 6 1 1 | 11 6 | (-) 657 | 0.172926 |
| 2 1 3 1 | 3 6 1 1 | 12 6 | (-) 658 | -0.108715 |
| 2 1 3 1 | 4 6 1 1 | 13 6 | (-) 659 | -0.106938 |
| 2 1 3 1 | 5 6 1 1 | 14 6 | (-) 660 | 0.057361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.193016
Printed all double excitations greater than 0.052393
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -105.7690901334
Total MP2 energy: -105.9891419624
Total CC2 energy: -106.0127449320
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1112687 | 3.02778 | 24420.667 | 83.49 |
| ^1A1 | 2 | 0.1536180 | 4.18016 | 33715.251 | 84.42 |
| ^1A1 | 3 | 0.1984388 | 5.39979 | 43552.287 | 82.67 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.0660384 | 1.79700 | 14493.743 | 98.59 |
| ^3A1 | 2 | 0.1468704 | 3.99655 | 32234.329 | 94.73 |
| ^3A1 | 3 | 0.1959515 | 5.33211 | 43006.392 | 94.04 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1330332 | 3.62002 | 29197.410 | 79.10 |
| ^1B1 | 2 | 0.2594890 | 7.06105 | 56951.243 | 82.61 |
| ^1B1 | 3 | 0.3997554 | 10.87790 | 87736.173 | 83.61 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1355120 | 3.68747 | 29741.451 | 94.18 |
| ^3B1 | 2 | 0.2569150 | 6.99101 | 56386.329 | 95.39 |
| ^3B1 | 3 | 0.3957243 | 10.76821 | 86851.448 | 95.43 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1330332 | 3.62002 | 29197.410 | 79.10 |
| ^1B2 | 2 | 0.2594890 | 7.06105 | 56951.243 | 82.61 |
| ^1B2 | 3 | 0.3997554 | 10.87790 | 87736.173 | 83.61 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1355120 | 3.68747 | 29741.451 | 94.18 |
| ^3B2 | 2 | 0.2569150 | 6.99101 | 56386.329 | 95.39 |
| ^3B2 | 3 | 0.3957243 | 10.76821 | 86851.448 | 95.43 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3717748 | 10.11651 | 81595.138 | 83.71 |
| ^1A2 | 2 | 0.4245794 | 11.55339 | 93184.406 | 81.19 |
| ^1A2 | 3 | 0.4258686 | 11.58848 | 93467.362 | 81.20 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3748354 | 10.19979 | 82266.867 | 95.46 |
| ^3A2 | 2 | 0.4240625 | 11.53933 | 93070.960 | 91.21 |
| ^3A2 | 3 | 0.4261851 | 11.59709 | 93536.822 | 91.06 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -105.9014761867
2 ^1A1 -105.8591269458
3 ^1A1 -105.8143061114
1 ^3A1 -105.9467065787
2 ^3A1 -105.8658745220
3 ^3A1 -105.8167933899
1 ^1B1 -105.8797117416
2 ^1B1 -105.7532559713
3 ^1B1 -105.6129895104
1 ^3B1 -105.8772329095
2 ^3B1 -105.7558299118
3 ^3B1 -105.6170206133
1 ^1B2 -105.8797117416
2 ^1B2 -105.7532559713
3 ^1B2 -105.6129895104
1 ^3B2 -105.8772329095
2 ^3B2 -105.7558299118
3 ^3B2 -105.6170206133
1 ^1A2 -105.6409701248
2 ^1A2 -105.5881655332
3 ^1A2 -105.5868762900
1 ^3A2 -105.6379095045
2 ^3A2 -105.5886824338
3 ^3A2 -105.5865598072
Total SCF energy: -105.7690901334
Total RSTAR energy: -106.0127449320
Total CCSD energy: -105.9881853678
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1116903 | 3.03925 | 24513.196 | 84.87 |
| ^1A1 | 2 | 0.1734794 | 4.72062 | 38074.334 | 89.47 |
| ^1A1 | 3 | 0.2266029 | 6.16618 | 49733.579 | 89.48 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.0514008 | 1.39869 | 11281.169 | 98.92 |
| ^3A1 | 2 | 0.1628633 | 4.43173 | 35744.351 | 96.80 |
| ^3A1 | 3 | 0.2217487 | 6.03409 | 48668.212 | 96.47 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1583985 | 4.31024 | 34764.452 | 87.37 |
| ^1B1 | 2 | 0.2695606 | 7.33512 | 59161.721 | 87.40 |
| ^1B1 | 3 | 0.4218096 | 11.47802 | 92576.500 | 89.49 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1544715 | 4.20338 | 33902.567 | 96.60 |
| ^3B1 | 2 | 0.2637244 | 7.17631 | 57880.825 | 96.62 |
| ^3B1 | 3 | 0.4113868 | 11.19440 | 90288.967 | 97.73 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1583985 | 4.31024 | 34764.452 | 87.37 |
| ^1B2 | 2 | 0.2695606 | 7.33512 | 59161.721 | 87.40 |
| ^1B2 | 3 | 0.4218096 | 11.47802 | 92576.500 | 89.49 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1544715 | 4.20338 | 33902.567 | 96.60 |
| ^3B2 | 2 | 0.2637244 | 7.17631 | 57880.825 | 96.62 |
| ^3B2 | 3 | 0.4113868 | 11.19440 | 90288.967 | 97.73 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3790433 | 10.31429 | 83190.395 | 87.97 |
| ^1A2 | 2 | 0.5119649 | 13.93127 | 112363.301 | 92.92 |
| ^1A2 | 3 | 0.5139331 | 13.98483 | 112795.273 | 93.12 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3796940 | 10.33200 | 83333.196 | 96.67 |
| ^3A2 | 2 | 0.5082113 | 13.82913 | 111539.481 | 97.47 |
| ^3A2 | 3 | 0.5135999 | 13.97576 | 112722.150 | 97.40 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -105.8764950285
2 ^1A1 -105.8147059362
3 ^1A1 -105.7615825051
1 ^3A1 -105.9367845804
2 ^3A1 -105.8253221177
3 ^3A1 -105.7664366752
1 ^1B1 -105.8297868689
2 ^1B1 -105.7186247285
3 ^1B1 -105.5663757941
1 ^3B1 -105.8337139029
2 ^3B1 -105.7244609212
3 ^3B1 -105.5767985601
1 ^1B2 -105.8297868689
2 ^1B2 -105.7186247285
3 ^1B2 -105.5663757941
1 ^3B2 -105.8337139029
2 ^3B2 -105.7244609212
3 ^3B2 -105.5767985601
1 ^1A2 -105.6091420338
2 ^1A2 -105.4762204943
3 ^1A2 -105.4742522847
1 ^3A2 -105.6084913858
2 ^3A2 -105.4799740946
3 ^3A2 -105.4745854579
Total SCF energy: -105.7690901334
Total RSTAR energy: -105.9881853678
Total CC3 energy: -106.0004399248
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1090275 | 2.96679 | 23928.773 | 75.74 |
| ^1A1 | 2 | 0.1705397 | 4.64062 | 37429.136 | 80.32 |
| ^1A1 | 3 | 0.2218780 | 6.03761 | 48696.592 | 80.49 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.0617414 | 1.68007 | 13550.668 | 98.51 |
| ^3A1 | 2 | 0.1637945 | 4.45708 | 35948.743 | 93.21 |
| ^3A1 | 3 | 0.2188031 | 5.95393 | 48021.719 | 92.51 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1556348 | 4.23504 | 34157.899 | 76.83 |
| ^1B1 | 2 | 0.2679194 | 7.29046 | 58801.512 | 77.50 |
| ^1B1 | 3 | 0.4170491 | 11.34848 | 91531.702 | 77.54 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1537022 | 4.18245 | 33733.725 | 92.94 |
| ^3B1 | 2 | 0.2635850 | 7.17251 | 57850.230 | 93.19 |
| ^3B1 | 3 | 0.4109521 | 11.18258 | 90193.565 | 93.35 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1556348 | 4.23504 | 34157.899 | 76.83 |
| ^1B2 | 2 | 0.2679194 | 7.29046 | 58801.512 | 77.50 |
| ^1B2 | 3 | 0.4170491 | 11.34848 | 91531.702 | 77.54 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1537022 | 4.18245 | 33733.725 | 92.94 |
| ^3B2 | 2 | 0.2635850 | 7.17251 | 57850.230 | 93.19 |
| ^3B2 | 3 | 0.4109521 | 11.18258 | 90193.565 | 93.35 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3787651 | 10.30672 | 83129.335 | 77.95 |
| ^1A2 | 2 | 0.4763702 | 12.96269 | 104551.181 | 67.80 |
| ^1A2 | 3 | 0.4782486 | 13.01381 | 104963.425 | 67.68 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3802195 | 10.34630 | 83448.524 | 93.14 |
| ^3A2 | 2 | 0.4744239 | 12.90973 | 104124.006 | 81.73 |
| ^3A2 | 3 | 0.4775996 | 12.99615 | 104820.997 | 81.18 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -105.8914124135
2 ^1A1 -105.8299002310
3 ^1A1 -105.7785619247
1 ^3A1 -105.9386985373
2 ^3A1 -105.8366453965
3 ^3A1 -105.7816368714
1 ^1B1 -105.8448050840
2 ^1B1 -105.7325205191
3 ^1B1 -105.5833908025
1 ^3B1 -105.8467377627
2 ^3B1 -105.7368548789
3 ^3B1 -105.5894878032
1 ^1B2 -105.8448050840
2 ^1B2 -105.7325205191
3 ^1B2 -105.5833908025
1 ^3B2 -105.8467377627
2 ^3B2 -105.7368548789
3 ^3B2 -105.5894878032
1 ^1A2 -105.6216748018
2 ^1A2 -105.5240696874
3 ^1A2 -105.5221913681
1 ^3A2 -105.6202204709
2 ^3A2 -105.5260160434
3 ^3A2 -105.5228403164
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 804.104 133.871
Date and time (Linux) : Wed Oct 9 16:46:29 2019
Host name : nazare078.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 13 minutes 24 seconds
Total wall time used in DALTON: 2 minutes 14 seconds
Date and time (Linux) : Wed Oct 9 16:46:29 2019
Host name : nazare078.cluster
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