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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 16:40:58 2019
Host name : nazare070.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIF/DZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 2.400
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 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 0.64727254 Isotope 1
3 : 0.00000000 0.00000000 -1.75272746 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 -1.7527274578
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.6472725422
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 : 1.270025 0.000000
Max interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr)
between atoms 2 and 1, "F " and "Li ".
Min YX interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F Li 1.270025
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 8.264523 0.000000 1.000000 0.000000
IC 8.264523 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 61150.42 MHz ( 2.039758 cm-1)
@ Nuclear repulsion energy : 11.250000000000 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 0.56727051 1.44185772 4.80951964
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 28697 ( 26.5% )
HERMIT - Megabytes written: 0.330
Total CPU time used in HERMIT: 0.08 seconds
Total wall time used in HERMIT: 0.05 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-26.383250 -2.556556 -1.569829 -0.693797 -0.180469
-0.105298
Huckel EWMO eigenvalues for symmetry : 2
-0.739041 -0.120959
Huckel EWMO eigenvalues for symmetry : 3
-0.739041 -0.120959
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 16:40:58 2019
Host name : nazare070.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
-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 -106.795975808 1.49D+00 -1.07D+02 4 1 1 0
Virial theorem: -V/T = 1.972388
@ MULPOP Li 0.67; F -0.67;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -106.867976304 6.86D-01 -7.20D-02 4 1 1 0
Virial theorem: -V/T = 2.005151
@ MULPOP Li 0.54; F -0.54;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -106.885946649 7.67D-02 -1.80D-02 4 1 1 0
Virial theorem: -V/T = 1.994193
@ MULPOP Li 0.62; F -0.62;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -106.887027740 2.13D-02 -1.08D-03 4 1 1 0
Virial theorem: -V/T = 1.994498
@ MULPOP Li 0.62; F -0.62;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -106.887136855 4.11D-03 -1.09D-04 4 1 1 0
Virial theorem: -V/T = 1.994470
@ MULPOP Li 0.63; F -0.63;
-----------------------------------------------------------------------------
@ 6 -106.887141061 7.15D-04 -4.21D-06 4 1 1 0
Virial theorem: -V/T = 1.994471
@ MULPOP Li 0.63; F -0.63;
-----------------------------------------------------------------------------
@ 7 -106.887141149 1.63D-04 -8.83D-08 4 1 1 0
Virial theorem: -V/T = 1.994479
@ MULPOP Li 0.63; F -0.63;
-----------------------------------------------------------------------------
@ 8 -106.887141151 1.96D-05 -2.55D-09 4 1 1 0
Virial theorem: -V/T = 1.994477
@ MULPOP Li 0.63; F -0.63;
-----------------------------------------------------------------------------
@ 9 -106.887141151 1.88D-06 -5.57D-11 4 1 1 0
Virial theorem: -V/T = 1.994477
@ MULPOP Li 0.63; F -0.63;
-----------------------------------------------------------------------------
@ 10 -106.887141151 3.99D-07 -3.69D-13 4 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -106.887141151488 3.99D-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 -26.12743445 -2.42527375 -1.41049254 -0.52178474 0.00525566
0.08433495 0.15672083 0.31348920 0.37387230 0.52228399
0.77993443 1.78097384 2.43539260 4.09646400 4.12395151
8.37976846
2 B1 -0.50665812 0.05279517 0.21418786 0.45044192 1.83512494
4.10138961
3 B2 -0.50665812 0.05279517 0.21418786 0.45044192 1.83512494
4.10138961
4 A2 0.37387230 4.12395151
E(LUMO) : 0.00525566 au (symmetry 1)
- E(HOMO) : -0.50665812 au (symmetry 3)
------------------------------------------
gap : 0.51191378 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.031 0.008
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -106.887141151488
@ Nuclear repulsion: 11.250000000000
@ Electronic energy: -118.137141151488
@ Final gradient norm: 0.000000398928
Date and time (Linux) : Wed Oct 9 16:40:58 2019
Host name : nazare070.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 0.9916 -0.1861 0.2443 -0.1457 -0.1705 0.3429
2 Li :s 0.0014 0.0152 -0.0191 0.1041 -0.0726 -0.2140 1.1022
3 Li :s -0.0002 -0.0031 -0.0017 0.0582 0.9096 0.5239 -1.5287
4 Li :pz 0.0008 -0.0042 0.0414 -0.0465 -0.1403 -0.4549 -0.7295
5 Li :pz -0.0002 0.0020 -0.0074 0.0500 -0.4639 1.0746 0.3340
6 Li :dxx -0.0003 -0.0035 0.0086 -0.0439 -0.0111 0.0830 0.0958
7 Li :dyy -0.0003 -0.0035 0.0086 -0.0439 -0.0111 0.0830 0.0958
8 Li :dzz 0.0000 -0.0036 0.0171 -0.0164 0.0163 -0.0398 0.2028
9 F :s 1.0006 -0.0018 -0.0107 0.0064 0.0039 -0.0129 -0.0105
10 F :s 0.0042 0.0715 0.9387 0.0814 -0.0195 -0.1166 -0.0013
11 F :s -0.0025 -0.0107 0.0387 -0.0437 -0.0480 0.1248 0.1028
12 F :pz -0.0005 -0.0435 -0.0539 0.9555 -0.0013 -0.0510 0.0522
13 F :pz 0.0005 0.0126 -0.0191 0.0735 0.0179 -0.0699 -0.0984
Orbital 8 9 10 11 12 13 14
1 Li :s -0.3331 0.0000 0.4564 -1.3666 0.6381 0.8320 0.1314
2 Li :s -0.8091 0.0000 1.0865 -4.9226 1.1133 1.8223 0.2047
3 Li :s 0.7489 -0.0000 -0.5171 -0.1554 -0.1825 -0.3130 0.0463
4 Li :pz -0.7834 0.0000 1.3859 -0.4204 -0.0567 1.1071 0.0162
5 Li :pz 0.4639 -0.0000 -0.4452 0.1951 -0.0891 -0.3191 -0.0187
6 Li :dxx -0.2601 -0.4998 -0.2876 1.2648 -0.1387 -0.3427 -0.0600
7 Li :dyy -0.2601 0.4998 -0.2876 1.2648 -0.1387 -0.3427 -0.0600
8 Li :dzz 0.3083 0.0000 0.6896 1.1961 -0.4169 0.0826 -0.0837
9 F :s 0.0023 -0.0000 0.0739 -0.0265 0.0032 0.7576 0.0149
10 F :s 0.1529 -0.0000 -0.1109 0.0124 0.0175 3.0703 0.0833
11 F :s 0.0800 0.0000 -1.4082 0.5350 0.0587 -4.9335 -0.0650
12 F :pz -0.1711 0.0000 -0.0925 -0.0641 -1.3886 -0.0196 -0.0704
13 F :pz -0.1254 -0.0000 0.0534 -0.4566 1.9623 0.2152 0.1199
14 F :dxx -0.0027 -0.0043 0.0275 -0.0085 -0.0083 0.1504 0.2838
15 F :dyy -0.0027 0.0043 0.0275 -0.0085 -0.0083 0.1504 0.2838
16 F :dzz 0.0031 -0.0000 0.0231 -0.0018 0.0120 0.1542 -0.5850
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 Li :px -0.1553 0.0896 1.2259 0.6113 -0.5088 0.1066
2 Li :px 0.0263 -1.0472 -0.7332 -0.2106 0.1421 -0.0520
3 Li :dxz -0.0546 0.0994 -0.3147 1.1243 -0.4664 0.0548
4 F :px -0.8999 0.0986 -0.1847 -0.3004 -1.4058 0.0626
5 F :px -0.0425 -0.0094 -0.0424 -0.4002 2.0536 -0.1128
6 F :dxz 0.0125 -0.0006 -0.0042 0.0004 0.0196 1.0018
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 Li :py -0.1553 0.0896 1.2259 0.6113 -0.5088 0.1066
2 Li :py 0.0263 -1.0472 -0.7332 -0.2106 0.1421 -0.0520
3 Li :dyz -0.0546 0.0994 -0.3147 1.1243 -0.4664 0.0548
4 F :py -0.8999 0.0986 -0.1847 -0.3004 -1.4058 0.0626
5 F :py -0.0425 -0.0094 -0.0424 -0.4002 2.0536 -0.1128
6 F :dyz 0.0125 -0.0006 -0.0042 0.0004 0.0196 1.0018
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2
1 Li :dxy -0.9995 -0.0578
2 F :dxy -0.0085 1.0012
Total CPU time used in SIRIUS : 0.06 seconds
Total wall time used in SIRIUS : 0.01 seconds
Date and time (Linux) : Wed Oct 9 16:40:58 2019
Host name : nazare070.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 58
Number of t2 amplitudes : 3072
Total number of amplitudes in ccsd : 3130
Iter. 1: Coupled cluster MP2 energy : -107.0987626923262894
Iter. 1: Coupled cluster CC2 energy : -107.0985425239967412
Iter. 2: Coupled cluster CC2 energy : -107.1013241903353048
Iter. 3: Coupled cluster CC2 energy : -107.1023011208749693
Iter. 4: Coupled cluster CC2 energy : -107.1023145835579271
Iter. 5: Coupled cluster CC2 energy : -107.1023055662214745
Iter. 6: Coupled cluster CC2 energy : -107.1023129767955169
Iter. 7: Coupled cluster CC2 energy : -107.1023147462450851
Iter. 8: Coupled cluster CC2 energy : -107.1023141919754380
Iter. 9: Coupled cluster CC2 energy : -107.1023141469028417
Iter. 10: Coupled cluster CC2 energy : -107.1023141348928505
Iter. 11: Coupled cluster CC2 energy : -107.1023140979856265
Iter. 12: Coupled cluster CC2 energy : -107.1023140966343732
CC2 energy converged to within 0.10D-07 is -107.102314096634
Final 2-norm of the CC vector function: 5.44116345D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.8871411515
Total MP2 energy: -107.0987626923
Total CC2 energy: -107.1023140966
+--------------------------------------------+
! 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: 3130
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 37
Start vector guessed from diagonal
... selected element no. 54
Start vector guessed from diagonal
... selected element no. 49
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2154131413 5.8616897519
2 0.3054302893 8.3111809513
3 0.3060439099 8.3278784167
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.886900955332052
@@ 1 2 -106.796883807342113
@@ 1 3 -106.796270186758903
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8617 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4391 %
Double Excitation Contribution : 7.5609 %
||T1||/||T2|| : 3.4966
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.883998 |
| 1 1 | 2 4 | 38 | | 0.301930 |
| 1 1 | 3 4 | 39 | | 0.199227 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.075200 |
| 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | -0.073434 |
| 2 1 2 1 | 1 1 1 4 | 49 37 | 1213 | -0.059574 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | 0.085581 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.090123 |
| 2 1 2 1 | 4 1 1 4 | 52 37 | 1363 | 0.057725 |
| 3 1 3 1 | 1 1 1 4 | 54 37 | 1468 | -0.059574 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | 0.085581 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.090123 |
| 3 1 3 1 | 4 1 1 4 | 57 37 | 1633 | 0.057725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.192290
Printed all double excitations greater than 0.054994
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8744 %
Double Excitation Contribution : 7.1256 %
||T1||/||T2|| : 3.6103
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.258657 |
| 1 1 | 2 4 | 38 | | -0.878949 |
| 1 1 | 3 4 | 39 | | 0.224152 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 2 4 4 | 40 38 | 818 | 0.066613 |
| 1 1 1 1 | 8 2 4 4 | 44 38 | 984 | 0.072907 |
| 2 1 2 1 | 2 2 1 4 | 50 38 | 1263 | -0.072201 |
| 2 1 2 1 | 3 2 1 4 | 51 38 | 1313 | -0.088162 |
| 2 1 2 1 | 4 2 1 4 | 52 38 | 1364 | -0.058292 |
| 3 1 3 1 | 2 2 1 4 | 55 38 | 1523 | -0.072201 |
| 3 1 3 1 | 3 2 1 4 | 56 38 | 1578 | -0.088162 |
| 3 1 3 1 | 4 2 1 4 | 57 38 | 1634 | -0.058292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.192743
Printed all double excitations greater than 0.053388
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4405 %
Double Excitation Contribution : 6.5595 %
||T1||/||T2|| : 3.7743
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 49 | | 0.648258 |
| 2 2 | 2 1 | 50 | | -0.205010 |
| 3 3 | 1 1 | 54 | | -0.648258 |
| 3 3 | 2 1 | 55 | | 0.205010 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | 0.077103 |
| 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | 0.072225 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | 0.061379 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | -0.061379 |
| 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | -0.077103 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | -0.072225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.193329
Printed all double excitations greater than 0.051223
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6202
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 37
Start vector guessed from diagonal
... selected element no. 54
Start vector guessed from diagonal
... selected element no. 49
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2146889549 5.8419836366
2 0.2986192758 8.1258438454
3 0.3029177609 8.2428115764
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.887625141765909
@@ 1 2 -106.803694820865999
@@ 1 3 -106.799396335714192
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9291 %
Double Excitation Contribution (+/-): 1.1371 % / 1.9338 %
||T1||/||T2|| : 5.6181
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.900717 |
| 1 1 | 2 4 | 38 | | 0.317626 |
| 1 1 | 3 4 | 39 | | 0.201498 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.036665 |
| 1 1 1 1 | 8 1 4 4 | 44 37 | (-) 983 | -0.037438 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | 0.038064 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | 0.043562 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | 0.041737 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.045854 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | 0.038064 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | 0.043562 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | 0.041737 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.045854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.196905
Printed all double excitations greater than 0.035048
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7863 %
Double Excitation Contribution (+/-): 0.9557 % / 1.2580 %
||T1||/||T2|| : 6.6463
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 38 | | 0.210845 |
| 2 2 | 1 1 | 49 | | 0.626143 |
| 2 2 | 2 1 | 50 | | -0.240891 |
| 3 3 | 1 1 | 54 | | 0.626143 |
| 3 3 | 2 1 | 55 | | -0.240891 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | 0.033198 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.036625 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.033198 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.197774
Printed all double excitations greater than 0.029757
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1623 %
Double Excitation Contribution (+/-): 1.0479 % / 1.7897 %
||T1||/||T2|| : 5.8515
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.271112 |
| 1 1 | 2 4 | 38 | | -0.874053 |
| 1 1 | 3 4 | 39 | | 0.238241 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 2 4 4 | 40 38 | (-) 818 | 0.034745 |
| 1 1 1 1 | 8 2 4 4 | 44 38 | (-) 984 | 0.036721 |
| 2 1 2 1 | 2 2 1 4 | 50 38 | (-) 1263 | -0.036619 |
| 2 1 2 1 | 3 2 1 4 | 51 38 | (+) 1313 | -0.038083 |
| 2 1 2 1 | 3 2 1 4 | 51 38 | (-) 1313 | -0.043752 |
| 3 1 3 1 | 2 2 1 4 | 55 38 | (-) 1523 | -0.036619 |
| 3 1 3 1 | 3 2 1 4 | 56 38 | (+) 1578 | -0.038083 |
| 3 1 3 1 | 3 2 1 4 | 56 38 | (-) 1578 | -0.043752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9519
Printed all single excitations greater than 0.197142
Printed all double excitations greater than 0.033691
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2618
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 22
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2346683067 6.3856494559
2 0.2883194498 7.8455713250
3 0.3253985901 8.8545460555
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.867645789919820
@@ 2 2 -106.813994646788075
@@ 2 3 -106.776915506574298
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3856 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6826 %
Double Excitation Contribution : 7.3174 %
||T1||/||T2|| : 3.5589
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 | 21 | | 0.884427 |
| 1 2 | 2 1 | 22 | | 0.306744 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | -0.061176 |
| 2 1 1 1 | 4 12 3 3 | 14 36 | 1204 | -0.060510 |
| 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.070021 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | 0.099183 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.096770 |
| 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.058688 |
| 1 1 2 1 | 4 12 1 3 | 24 36 | 1214 | -0.057887 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | 0.082757 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.084240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.192544
Printed all double excitations greater than 0.054102
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5689 %
Double Excitation Contribution : 7.4311 %
||T1||/||T2|| : 3.5294
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.914471 |
| 2 1 | 2 4 | 17 | | -0.283517 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.067714 |
| 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.085126 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.094974 |
| 2 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.059524 |
| 2 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.061443 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.082495 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.093291 |
| 2 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.059502 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.074345 |
| 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | -0.075313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.192425
Printed all double excitations greater than 0.054520
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2086 %
Double Excitation Contribution : 6.7914 %
||T1||/||T2|| : 3.7047
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 | 21 | | -0.266847 |
| 1 2 | 2 1 | 22 | | 0.884516 |
| 1 2 | 3 1 | 23 | | -0.232167 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 2 1 4 | 4 38 | 1262 | -0.060958 |
| 2 1 1 1 | 4 2 2 4 | 9 38 | 1267 | -0.065622 |
| 2 1 1 1 | 5 2 2 4 | 10 38 | 1268 | 0.081530 |
| 2 1 1 1 | 1 2 3 4 | 11 38 | 1269 | 0.098125 |
| 2 1 1 1 | 2 2 3 4 | 12 38 | 1270 | 0.059381 |
| 2 1 1 1 | 4 2 3 4 | 14 38 | 1272 | -0.054940 |
| 2 1 1 1 | 5 2 3 4 | 15 38 | 1273 | 0.069823 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | 1274 | 0.082679 |
| 2 1 1 1 | 2 2 4 4 | 17 38 | 1275 | 0.053918 |
| 4 1 3 1 | 2 1 1 4 | 34 37 | 1258 | -0.055854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.193089
Printed all double excitations greater than 0.052120
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5202
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 22
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2338967489 6.3646543001
2 0.2870718330 7.8116219443
3 0.3220910239 8.7645426030
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.868417347721675
@@ 2 2 -106.815242263608170
@@ 2 3 -106.780223072694881
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4343 %
Double Excitation Contribution (+/-): 0.7981 % / 1.7676 %
||T1||/||T2|| : 6.1624
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 | 21 | | 0.898979 |
| 1 2 | 2 1 | 22 | | 0.331594 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | -0.045222 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.048656 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | 0.036536 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | -0.041958 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | 0.039428 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.042761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.197418
Printed all double excitations greater than 0.032036
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1122 %
Double Excitation Contribution (+/-): 1.0232 % / 1.8645 %
||T1||/||T2|| : 5.7990
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.929998 |
| 2 1 | 2 4 | 17 | | -0.305667 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.041908 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | 0.043707 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.047833 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | 0.038490 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.041855 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.043175 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.047330 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | 0.037665 |
| 1 1 2 1 | 10 3 1 3 | 30 27 | (-) 914 | 0.038427 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.197091
Printed all double excitations greater than 0.033987
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5574 %
Double Excitation Contribution (+/-): 0.7536 % / 1.6890 %
||T1||/||T2|| : 6.3198
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 | 21 | | -0.292732 |
| 1 2 | 2 1 | 22 | | 0.889425 |
| 1 2 | 3 1 | 23 | | -0.246613 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 2 2 4 | 10 38 | (-) 1268 | -0.040596 |
| 2 1 1 1 | 1 2 3 4 | 11 38 | (-) 1269 | -0.045797 |
| 2 1 1 1 | 5 2 3 4 | 15 38 | (+) 1273 | 0.031925 |
| 2 1 1 1 | 5 2 3 4 | 15 38 | (-) 1273 | -0.034814 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | (+) 1274 | 0.036626 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | (-) 1274 | -0.041350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.197542
Printed all double excitations greater than 0.031258
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2618
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 24
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2346683067 6.3856494559
2 0.2883194498 7.8455713250
3 0.3253985901 8.8545460555
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.867645789919820
@@ 3 2 -106.813994646788075
@@ 3 3 -106.776915506574298
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3856 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6826 %
Double Excitation Contribution : 7.3174 %
||T1||/||T2|| : 3.5589
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 | 23 | | 0.884427 |
| 1 3 | 2 1 | 24 | | 0.306744 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.084240 |
| 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.070021 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | 0.099183 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.096770 |
| 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.058688 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | -0.061176 |
| 1 1 3 1 | 6 3 1 4 | 28 39 | 1320 | -0.060510 |
| 1 1 3 1 | 11 3 1 4 | 33 39 | 1325 | -0.057887 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | 0.082757 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.192544
Printed all double excitations greater than 0.054102
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5689 %
Double Excitation Contribution : 7.4311 %
||T1||/||T2|| : 3.5294
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.914471 |
| 3 1 | 2 4 | 17 | | -0.283517 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.061443 |
| 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.082495 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.093291 |
| 3 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.059502 |
| 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.067714 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.085126 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.094974 |
| 3 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.059524 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.074345 |
| 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | -0.075313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.192425
Printed all double excitations greater than 0.054520
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2086 %
Double Excitation Contribution : 6.7914 %
||T1||/||T2|| : 3.7047
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 | 23 | | -0.266847 |
| 1 3 | 2 1 | 24 | | 0.884516 |
| 1 3 | 3 1 | 25 | | -0.232167 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 5 3 4 | 14 41 | 1374 | -0.055854 |
| 3 1 1 1 | 3 5 4 4 | 18 41 | 1378 | -0.060958 |
| 1 1 3 1 | 1 5 1 4 | 23 41 | 1383 | -0.054940 |
| 1 1 3 1 | 2 5 1 4 | 24 41 | 1384 | 0.069823 |
| 1 1 3 1 | 3 5 1 4 | 25 41 | 1385 | 0.082679 |
| 1 1 3 1 | 4 5 1 4 | 26 41 | 1386 | 0.053918 |
| 1 1 3 1 | 6 5 1 4 | 28 41 | 1388 | -0.065622 |
| 1 1 3 1 | 7 5 1 4 | 29 41 | 1389 | 0.081530 |
| 1 1 3 1 | 8 5 1 4 | 30 41 | 1390 | 0.098125 |
| 1 1 3 1 | 9 5 1 4 | 31 41 | 1391 | 0.059381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.193089
Printed all double excitations greater than 0.052120
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5202
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 24
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2338967489 6.3646543001
2 0.2870718330 7.8116219443
3 0.3220910239 8.7645426030
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.868417347721675
@@ 3 2 -106.815242263608170
@@ 3 3 -106.780223072694881
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4343 %
Double Excitation Contribution (+/-): 0.7981 % / 1.7676 %
||T1||/||T2|| : 6.1624
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 | 23 | | 0.898979 |
| 1 3 | 2 1 | 24 | | 0.331594 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.042761 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | -0.045222 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.048656 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | -0.041958 |
| 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | -0.036536 |
| 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | -0.039428 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.197418
Printed all double excitations greater than 0.032036
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1122 %
Double Excitation Contribution (+/-): 1.0232 % / 1.8645 %
||T1||/||T2|| : 5.7990
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.929998 |
| 3 1 | 2 4 | 17 | | -0.305667 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.041855 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.047330 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.041908 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.043707 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.047833 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | 0.037665 |
| 1 1 3 1 | 8 3 1 3 | 30 27 | (-) 914 | 0.038427 |
| 4 2 1 1 | 1 2 1 4 | 1 17 | (+) 2261 | -0.038490 |
| 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | -0.043175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.197091
Printed all double excitations greater than 0.033987
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5574 %
Double Excitation Contribution (+/-): 0.7536 % / 1.6890 %
||T1||/||T2|| : 6.3198
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 | 23 | | -0.292732 |
| 1 3 | 2 1 | 24 | | 0.889425 |
| 1 3 | 3 1 | 25 | | -0.246613 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 2 5 1 4 | 24 41 | (-) 1384 | -0.034814 |
| 1 1 3 1 | 3 5 1 4 | 25 41 | (-) 1385 | -0.041350 |
| 1 1 3 1 | 7 5 1 4 | 29 41 | (-) 1389 | -0.040596 |
| 1 1 3 1 | 8 5 1 4 | 30 41 | (-) 1390 | -0.045797 |
| 3 1 2 2 | 4 8 1 1 | 12 28 | (+) 2470 | -0.031925 |
| 3 1 2 2 | 2 10 1 1 | 10 30 | (+) 2504 | -0.036626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.197542
Printed all double excitations greater than 0.031258
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2218
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3060447238 8.3279005657
2 0.3075101423 8.3677766317
3 0.4107386389 11.1767669137
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.796269372799841
@@ 4 2 -106.794803954294395
@@ 4 3 -106.691575457708467
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8858 %
Double Excitation Contribution : 7.1142 %
||T1||/||T2|| : 3.6134
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 | 14 | | 0.646326 |
| 2 3 | 2 1 | 15 | | -0.204395 |
| 3 2 | 1 1 | 9 | | 0.646337 |
| 3 2 | 2 1 | 10 | | -0.204400 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.065413 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.070626 |
| 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | 0.057883 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.062589 |
| 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | 0.057883 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.062590 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.065413 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.070625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.192755
Printed all double excitations greater than 0.053345
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3678 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1794 %
Double Excitation Contribution : 6.8206 %
||T1||/||T2|| : 3.6961
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 | 14 | | 0.647837 |
| 2 3 | 2 1 | 15 | | -0.203132 |
| 3 2 | 1 1 | 9 | | -0.647769 |
| 3 2 | 2 1 | 10 | | 0.203110 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.064037 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.070411 |
| 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | 0.057617 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.062766 |
| 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | -0.057612 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.062760 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.064043 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.070418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.193059
Printed all double excitations greater than 0.052233
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1883 %
Double Excitation Contribution : 6.8117 %
||T1||/||T2|| : 3.6987
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 | 14 | | 0.201684 |
| 2 3 | 2 1 | 15 | | 0.648242 |
| 3 2 | 1 1 | 9 | | 0.201695 |
| 3 2 | 2 1 | 10 | | 0.648277 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 9 1 3 | 1 33 | 1733 | 0.063253 |
| 4 1 1 1 | 2 9 1 3 | 2 33 | 1734 | 0.058303 |
| 2 1 3 1 | 1 8 1 3 | 14 32 | 1728 | 0.068833 |
| 2 1 3 1 | 2 8 1 3 | 15 32 | 1729 | 0.065782 |
| 2 1 3 1 | 3 12 1 4 | 16 48 | 2018 | 0.063251 |
| 2 1 3 1 | 4 12 1 4 | 17 48 | 2019 | 0.058300 |
| 4 2 1 2 | 1 1 2 1 | 3 49 | 2023 | 0.068831 |
| 4 2 1 2 | 2 1 2 1 | 4 49 | 2024 | 0.065778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.193068
Printed all double excitations greater than 0.052198
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4418
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3038833594 8.2690868481
2 0.3069672909 8.3530048937
3 0.4078071548 11.0969971722
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.798430737218311
@@ 4 2 -106.795346805693669
@@ 4 3 -106.694506941859302
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6441 %
Double Excitation Contribution (+/-): 0.6739 % / 1.6821 %
||T1||/||T2|| : 6.4379
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 | 14 | | 0.655255 |
| 2 3 | 2 1 | 15 | | -0.225447 |
| 3 2 | 1 1 | 9 | | 0.655270 |
| 3 2 | 2 1 | 10 | | -0.225452 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | -0.031947 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.035400 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | -0.031335 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.031336 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | -0.031946 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.035399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.197630
Printed all double excitations greater than 0.030698
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5007 %
Double Excitation Contribution (+/-): 0.7051 % / 1.7942 %
||T1||/||T2|| : 6.2459
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 | 14 | | -0.661642 |
| 2 3 | 2 1 | 15 | | 0.210396 |
| 3 2 | 1 1 | 9 | | 0.661687 |
| 3 2 | 2 1 | 10 | | -0.210410 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | -0.033271 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.036154 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | 0.031816 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.031818 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | 0.033269 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.036152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.197485
Printed all double excitations greater than 0.031618
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6583 %
Double Excitation Contribution (+/-): 0.6914 % / 1.6504 %
||T1||/||T2|| : 6.4578
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 | 14 | | 0.224053 |
| 2 3 | 2 1 | 15 | | 0.654812 |
| 3 2 | 1 1 | 9 | | 0.224125 |
| 3 2 | 2 1 | 10 | | 0.655007 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 2 8 1 3 | 15 32 | (-) 1729 | -0.032625 |
| 4 2 1 2 | 2 1 2 1 | 4 49 | (-) 2024 | -0.032615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.197644
Printed all double excitations greater than 0.030605
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 58
Number of t2 amplitudes : 3072
Total number of amplitudes in ccsd : 3130
Iter. 1: Coupled cluster RSTAR energy : -107.1023140966343732
Iter. 1: Coupled cluster CCSD energy : -107.0956649767005473
Iter. 2: Coupled cluster CCSD energy : -107.0977718525566331
Iter. 3: Coupled cluster CCSD energy : -107.0989320768358937
Iter. 4: Coupled cluster CCSD energy : -107.0988678857506784
Iter. 5: Coupled cluster CCSD energy : -107.0988487510771847
Iter. 6: Coupled cluster CCSD energy : -107.0988335653768644
Iter. 7: Coupled cluster CCSD energy : -107.0988266898410046
Iter. 8: Coupled cluster CCSD energy : -107.0988244267708183
Iter. 9: Coupled cluster CCSD energy : -107.0988247110531546
Iter. 10: Coupled cluster CCSD energy : -107.0988247689925146
Iter. 11: Coupled cluster CCSD energy : -107.0988248395951672
Iter. 12: Coupled cluster CCSD energy : -107.0988248369315130
CCSD energy converged to within 0.10D-07 is -107.098824836932
Final 2-norm of the CC vector function: 1.03691404D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.8871411515
Total RSTAR energy: -107.1023140966
Total CCSD energy: -107.0988248369
+--------------------------------------------+
! 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: 3130
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 0.2548850258 6.9357743654
2 0.3315765060 9.0226557003
3 0.3425747615 9.3219334556
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.843939811170088
@@ 1 2 -106.767248330910917
@@ 1 3 -106.756250075439397
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4727 %
Double Excitation Contribution : 4.5273 %
||T1||/||T2|| : 4.5922
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.876449 |
| 1 1 | 2 4 | 38 | | 0.351969 |
| 1 1 | 3 4 | 39 | | 0.206665 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.047590 |
| 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | -0.066606 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | 0.054368 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.066182 |
| 2 1 2 1 | 4 1 1 4 | 52 37 | 1363 | 0.050017 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | 0.054368 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.066182 |
| 3 1 3 1 | 4 1 1 4 | 57 37 | 1633 | 0.050017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.195420
Printed all double excitations greater than 0.042555
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5485 %
Double Excitation Contribution : 4.4515 %
||T1||/||T2|| : 4.6330
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 49 | | 0.635630 |
| 2 2 | 2 1 | 50 | | -0.254253 |
| 3 3 | 1 1 | 54 | | -0.635630 |
| 3 3 | 2 1 | 55 | | 0.254253 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | 0.059956 |
| 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | 0.064024 |
| 2 2 2 2 | 4 1 1 1 | 52 49 | 1375 | 0.042762 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | 0.043414 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | -0.043414 |
| 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | -0.059956 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | -0.064024 |
| 3 3 3 3 | 4 1 1 1 | 57 54 | 1650 | -0.042762 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.195498
Printed all double excitations greater than 0.042197
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6302 %
Double Excitation Contribution : 4.3698 %
||T1||/||T2|| : 4.6781
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.280582 |
| 1 1 | 2 4 | 38 | | -0.793583 |
| 1 1 | 3 4 | 39 | | 0.266842 |
| 2 2 | 1 1 | 49 | | 0.264121 |
| 3 3 | 1 1 | 54 | | 0.264121 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 2 4 4 | 44 38 | 984 | 0.061200 |
| 2 1 2 1 | 2 2 1 4 | 50 38 | 1263 | -0.042361 |
| 2 1 2 1 | 3 2 1 4 | 51 38 | 1313 | -0.058468 |
| 2 1 2 1 | 4 2 1 4 | 52 38 | 1364 | -0.046178 |
| 3 1 3 1 | 2 2 1 4 | 55 38 | 1523 | -0.042361 |
| 3 1 3 1 | 3 2 1 4 | 56 38 | 1578 | -0.058468 |
| 3 1 3 1 | 4 2 1 4 | 57 38 | 1634 | -0.046178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.195581
Printed all double excitations greater than 0.041808
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6202
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 0.2531298282 6.8880130092
2 0.3201326071 8.7112513688
3 0.3389249961 9.2226182867
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.845695008764778
@@ 1 2 -106.778692229872760
@@ 1 3 -106.759899840851944
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3606 %
Double Excitation Contribution (+/-): 0.4995 % / 1.1399 %
||T1||/||T2|| : 7.7457
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.881368 |
| 1 1 | 2 4 | 38 | | 0.370274 |
| 1 1 | 3 4 | 39 | | 0.205854 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 4 4 | 44 37 | (-) 983 | -0.033335 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | 0.027601 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | 0.027176 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.033406 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | 0.027601 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | 0.027176 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.033406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.198354
Printed all double excitations greater than 0.025608
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7399 %
Double Excitation Contribution (+/-): 0.4899 % / 0.7702 %
||T1||/||T2|| : 8.8521
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 49 | | 0.614035 |
| 2 2 | 2 1 | 50 | | -0.301360 |
| 3 3 | 1 1 | 54 | | 0.614035 |
| 3 3 | 2 1 | 55 | | -0.301360 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | 0.025771 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.025771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.198736
Printed all double excitations greater than 0.022451
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2226 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4552 %
Double Excitation Contribution (+/-): 0.4736 % / 1.0711 %
||T1||/||T2|| : 7.9834
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.318997 |
| 1 1 | 2 4 | 38 | | -0.859667 |
| 1 1 | 3 4 | 39 | | 0.310358 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 2 4 4 | 44 38 | (-) 984 | 0.032770 |
| 2 1 2 1 | 3 2 1 4 | 51 38 | (-) 1313 | -0.032181 |
| 2 1 2 1 | 4 2 1 4 | 52 38 | (-) 1364 | -0.025030 |
| 3 1 3 1 | 3 2 1 4 | 56 38 | (-) 1578 | -0.032181 |
| 3 1 3 1 | 4 2 1 4 | 57 38 | (-) 1634 | -0.025030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.198449
Printed all double excitations greater than 0.024858
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2618
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 0.2635052033 7.1703413283
2 0.3247340435 8.8364628244
3 0.3522732908 9.5858438636
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.835319633633020
@@ 2 2 -106.774090793406714
@@ 2 3 -106.746551546105152
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2692 %
Double Excitation Contribution : 4.7308 %
||T1||/||T2|| : 4.4875
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 | 21 | | 0.880038 |
| 1 2 | 2 1 | 22 | | 0.345485 |
| 1 2 | 3 1 | 23 | | 0.199096 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 12 3 3 | 14 36 | 1204 | -0.048196 |
| 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.043762 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | 0.070217 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.083232 |
| 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.060067 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | 0.055070 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.064726 |
| 1 1 2 1 | 7 12 1 3 | 27 36 | 1217 | 0.046237 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.195212
Printed all double excitations greater than 0.043501
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8365 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5155 %
Double Excitation Contribution : 4.4845 %
||T1||/||T2|| : 4.6151
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.894209 |
| 2 1 | 2 4 | 17 | | -0.369352 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.055617 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.069154 |
| 2 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.050895 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.052525 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.066795 |
| 2 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.050225 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.046400 |
| 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | -0.066591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.195464
Printed all double excitations greater than 0.042353
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5330 %
Double Excitation Contribution : 4.4670 %
||T1||/||T2|| : 4.6245
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 | 21 | | -0.297625 |
| 1 2 | 2 1 | 22 | | 0.868979 |
| 1 2 | 3 1 | 23 | | -0.284566 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 2 1 4 | 4 38 | 1262 | -0.048261 |
| 2 1 1 1 | 5 2 2 4 | 10 38 | 1268 | 0.061073 |
| 2 1 1 1 | 1 2 3 4 | 11 38 | 1269 | 0.082391 |
| 2 1 1 1 | 2 2 3 4 | 12 38 | 1270 | 0.060036 |
| 2 1 1 1 | 5 2 3 4 | 15 38 | 1273 | 0.047414 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | 1274 | 0.062118 |
| 2 1 1 1 | 2 2 4 4 | 17 38 | 1275 | 0.046377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.195482
Printed all double excitations greater than 0.042270
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5202
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 0.2604541178 7.0873170690
2 0.3222120926 8.7678370480
3 0.3480647791 9.4713244332
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.838370719114323
@@ 2 2 -106.776612744360875
@@ 2 3 -106.750760057863971
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4904 %
Double Excitation Contribution (+/-): 0.3650 % / 1.1446 %
||T1||/||T2|| : 8.0773
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 | 21 | | 0.880699 |
| 1 2 | 2 1 | 22 | | 0.376778 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | -0.032628 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.040630 |
| 1 1 2 1 | 2 12 1 3 | 22 36 | (-) 1212 | -0.029800 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | -0.027936 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | 0.026728 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.032658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.198485
Printed all double excitations greater than 0.024573
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7678 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4661 %
Double Excitation Contribution (+/-): 0.4434 % / 1.0905 %
||T1||/||T2|| : 8.0121
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.896071 |
| 2 1 | 2 4 | 17 | | -0.394518 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.026030 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | 0.026512 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.033857 |
| 2 1 1 1 | 4 4 1 3 | 4 28 | (-) 922 | -0.025240 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.026473 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.027813 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.033609 |
| 2 1 1 1 | 4 4 2 3 | 9 28 | (-) 927 | -0.025192 |
| 1 1 2 1 | 10 3 1 3 | 30 27 | (-) 914 | 0.033571 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.198460
Printed all double excitations greater than 0.024770
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5613 %
Double Excitation Contribution (+/-): 0.3442 % / 1.0945 %
||T1||/||T2|| : 8.2769
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 | 21 | | -0.334932 |
| 1 2 | 2 1 | 22 | | 0.858705 |
| 1 2 | 3 1 | 23 | | -0.299440 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 2 2 4 | 10 38 | (-) 1268 | -0.029876 |
| 2 1 1 1 | 1 2 3 4 | 11 38 | (-) 1269 | -0.038054 |
| 2 1 1 1 | 2 2 3 4 | 12 38 | (-) 1270 | -0.029368 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | (+) 1274 | 0.024199 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | (-) 1274 | -0.031044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.198556
Printed all double excitations greater than 0.023989
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2618
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 0.2635052033 7.1703413283
2 0.3247340435 8.8364628244
3 0.3522732908 9.5858438636
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.835319633633006
@@ 3 2 -106.774090793406714
@@ 3 3 -106.746551546105152
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2692 %
Double Excitation Contribution : 4.7308 %
||T1||/||T2|| : 4.4875
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 | 23 | | 0.880038 |
| 1 3 | 2 1 | 24 | | 0.345485 |
| 1 3 | 3 1 | 25 | | 0.199096 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.064726 |
| 3 1 1 1 | 2 4 1 4 | 2 40 | 1328 | 0.046237 |
| 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.043762 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | 0.070217 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.083232 |
| 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.060067 |
| 1 1 3 1 | 6 3 1 4 | 28 39 | 1320 | -0.048196 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | 0.055070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.195212
Printed all double excitations greater than 0.043501
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8365 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5155 %
Double Excitation Contribution : 4.4845 %
||T1||/||T2|| : 4.6151
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.894209 |
| 3 1 | 2 4 | 17 | | -0.369352 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.052525 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.066795 |
| 3 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.050225 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.055617 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.069154 |
| 3 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.050895 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.046400 |
| 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | -0.066591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.195464
Printed all double excitations greater than 0.042353
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5330 %
Double Excitation Contribution : 4.4670 %
||T1||/||T2|| : 4.6245
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 | 23 | | -0.297625 |
| 1 3 | 2 1 | 24 | | 0.868979 |
| 1 3 | 3 1 | 25 | | -0.284566 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 4 4 | 18 41 | 1378 | -0.048261 |
| 1 1 3 1 | 2 5 1 4 | 24 41 | 1384 | 0.047414 |
| 1 1 3 1 | 3 5 1 4 | 25 41 | 1385 | 0.062118 |
| 1 1 3 1 | 4 5 1 4 | 26 41 | 1386 | 0.046377 |
| 1 1 3 1 | 7 5 1 4 | 29 41 | 1389 | 0.061073 |
| 1 1 3 1 | 8 5 1 4 | 30 41 | 1390 | 0.082391 |
| 1 1 3 1 | 9 5 1 4 | 31 41 | 1391 | 0.060036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.195482
Printed all double excitations greater than 0.042270
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5202
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 0.2604541178 7.0873170690
2 0.3222120926 8.7678370480
3 0.3480647791 9.4713244332
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.838370719114323
@@ 3 2 -106.776612744360875
@@ 3 3 -106.750760057863971
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4904 %
Double Excitation Contribution (+/-): 0.3650 % / 1.1446 %
||T1||/||T2|| : 8.0773
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 | 23 | | 0.880699 |
| 1 3 | 2 1 | 24 | | 0.376778 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.032658 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | -0.032628 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.040630 |
| 3 1 1 1 | 2 4 2 4 | 7 40 | (-) 1333 | -0.029800 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | -0.027936 |
| 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | -0.026728 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.198485
Printed all double excitations greater than 0.024573
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7678 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4661 %
Double Excitation Contribution (+/-): 0.4434 % / 1.0905 %
||T1||/||T2|| : 8.0121
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.896071 |
| 3 1 | 2 4 | 17 | | -0.394518 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.026473 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.033609 |
| 3 1 1 1 | 4 4 1 3 | 4 28 | (-) 922 | -0.025192 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.026030 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.026512 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.033857 |
| 3 1 1 1 | 4 4 2 3 | 9 28 | (-) 927 | -0.025240 |
| 1 1 3 1 | 8 3 1 3 | 30 27 | (-) 914 | 0.033571 |
| 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | -0.027813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.198460
Printed all double excitations greater than 0.024770
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5613 %
Double Excitation Contribution (+/-): 0.3442 % / 1.0945 %
||T1||/||T2|| : 8.2769
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 | 23 | | -0.334932 |
| 1 3 | 2 1 | 24 | | 0.858705 |
| 1 3 | 3 1 | 25 | | -0.299440 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 5 1 4 | 25 41 | (-) 1385 | -0.031044 |
| 1 1 3 1 | 7 5 1 4 | 29 41 | (-) 1389 | -0.029876 |
| 1 1 3 1 | 8 5 1 4 | 30 41 | (-) 1390 | -0.038054 |
| 1 1 3 1 | 9 5 1 4 | 31 41 | (-) 1391 | -0.029368 |
| 3 1 2 2 | 2 10 1 1 | 10 30 | (+) 2504 | -0.024199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.198556
Printed all double excitations greater than 0.023989
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2218
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 0.3315766095 9.0226585167
2 0.3330365433 9.0623853354
3 0.4351061939 11.8398418136
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.767248227410775
@@ 4 2 -106.765788293642032
@@ 4 3 -106.663718643057635
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2525 %
Double Excitation Contribution : 4.7475 %
||T1||/||T2|| : 4.4792
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 | 14 | | 0.634648 |
| 2 3 | 2 1 | 15 | | -0.253851 |
| 3 2 | 1 1 | 9 | | 0.634648 |
| 3 2 | 2 1 | 10 | | -0.253851 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.048030 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.059328 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.047947 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.047947 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.048030 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.059328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.195195
Printed all double excitations greater than 0.043578
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0624 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5295 %
Double Excitation Contribution : 4.4705 %
||T1||/||T2|| : 4.6227
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 | 14 | | 0.635729 |
| 2 3 | 2 1 | 15 | | -0.253735 |
| 3 2 | 1 1 | 9 | | -0.635729 |
| 3 2 | 2 1 | 10 | | 0.253735 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 1 4 | 1 46 | 1967 | 0.042358 |
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.046242 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.058580 |
| 3 1 2 1 | 4 5 1 3 | 12 29 | 1672 | -0.042358 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.047753 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.047754 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.046242 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.058580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.195478
Printed all double excitations greater than 0.042287
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.8398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3132 %
Double Excitation Contribution : 4.6868 %
||T1||/||T2|| : 4.5096
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 | 14 | | 0.264638 |
| 2 3 | 2 1 | 15 | | 0.631808 |
| 3 2 | 1 1 | 9 | | 0.264642 |
| 3 2 | 2 1 | 10 | | 0.631817 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 9 1 3 | 1 33 | 1733 | 0.046878 |
| 4 1 1 1 | 2 9 1 3 | 2 33 | 1734 | 0.047885 |
| 2 1 3 1 | 1 8 1 3 | 14 32 | 1728 | 0.052905 |
| 2 1 3 1 | 2 8 1 3 | 15 32 | 1729 | 0.058892 |
| 2 1 3 1 | 3 12 1 4 | 16 48 | 2018 | 0.046877 |
| 2 1 3 1 | 4 12 1 4 | 17 48 | 2019 | 0.047885 |
| 4 2 1 2 | 1 1 2 1 | 3 49 | 2023 | 0.052905 |
| 4 2 1 2 | 2 1 2 1 | 4 49 | 2024 | 0.058891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.195257
Printed all double excitations greater than 0.043298
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4418
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 0.3275346780 8.9126719638
2 0.3323561856 9.0438718612
3 0.4316469215 11.7457102236
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.771290158981486
@@ 4 2 -106.766468651322569
@@ 4 3 -106.667177915445251
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9127 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6244 %
Double Excitation Contribution (+/-): 0.2940 % / 1.0816 %
||T1||/||T2|| : 8.4673
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 | 14 | | 0.633845 |
| 2 3 | 2 1 | 15 | | -0.278309 |
| 3 2 | 1 1 | 9 | | 0.633846 |
| 3 2 | 2 1 | 10 | | -0.278309 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.029133 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.029133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.198620
Printed all double excitations greater than 0.023457
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0439 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5356 %
Double Excitation Contribution (+/-): 0.3090 % / 1.1554 %
||T1||/||T2|| : 8.2030
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 | 14 | | -0.644140 |
| 2 3 | 2 1 | 15 | | 0.260536 |
| 3 2 | 1 1 | 9 | | 0.644139 |
| 3 2 | 2 1 | 10 | | -0.260536 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | -0.024221 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.030023 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | 0.024221 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.030023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.198530
Printed all double excitations greater than 0.024202
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.7457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5597 %
Double Excitation Contribution (+/-): 0.3258 % / 1.1146 %
||T1||/||T2|| : 8.2721
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.293017 |
| 2 3 | 2 1 | 15 | | 0.628804 |
| 3 2 | 1 1 | 9 | | 0.293016 |
| 3 2 | 2 1 | 10 | | 0.628802 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 2 8 1 3 | 15 32 | (-) 1729 | -0.028499 |
| 4 2 1 2 | 2 1 2 1 | 4 49 | (-) 2024 | -0.028499 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.198554
Printed all double excitations greater than 0.024003
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 58
Number of t2 amplitudes : 3072
Total number of amplitudes in ccsd : 3130
Iter. 1: Coupled cluster RSTAR energy : -107.0988248369315130
Iter. 1: Coupled cluster CC3 energy : -107.1025414550143040
Iter. 2: Coupled cluster CC3 energy : -107.1020825320742205
Iter. 3: Coupled cluster CC3 energy : -107.1021779610929912
Iter. 4: Coupled cluster CC3 energy : -107.1022091141571195
Iter. 5: Coupled cluster CC3 energy : -107.1022150720980477
Iter. 6: Coupled cluster CC3 energy : -107.1022145404735966
Iter. 7: Coupled cluster CC3 energy : -107.1022144427856801
Iter. 8: Coupled cluster CC3 energy : -107.1022144352538845
CC3 energy converged to within 0.10D-07 is -107.102214435254
Final 2-norm of the CC vector function: 3.22448317D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.8871411515
Total RSTAR energy: -107.0988248369
Total CC3 energy: -107.1022144353
+--------------------------------------------+
! 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: 3130
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= 0.342575
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2520353660 6.8582311781
2 0.3329728813 9.0606530039
3 0.3424532018 9.3186256494
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.850179069277829
@@ 1 2 -106.769241553977423
@@ 1 3 -106.759761233406692
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1874 %
Double Excitation Contribution : 8.8126 %
||T1||/||T2|| : 3.2167
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.859540 |
| 1 1 | 2 4 | 38 | | 0.333676 |
| 1 1 | 3 4 | 39 | | 0.209699 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.074621 |
| 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | -0.068095 |
| 2 1 2 1 | 1 1 1 4 | 49 37 | 1213 | -0.066349 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | 0.095609 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.099575 |
| 3 1 3 1 | 1 1 1 4 | 54 37 | 1468 | -0.066349 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | 0.095609 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.099575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.190984
Printed all double excitations greater than 0.059372
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9273 %
Double Excitation Contribution : 7.0727 %
||T1||/||T2|| : 3.6247
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 49 | | 0.625594 |
| 2 2 | 2 1 | 50 | | -0.253437 |
| 3 3 | 1 1 | 54 | | -0.625594 |
| 3 3 | 2 1 | 55 | | 0.253437 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | 0.084441 |
| 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | 0.080834 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | 0.060447 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | -0.060447 |
| 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | -0.084441 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | -0.080834 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.192798
Printed all double excitations greater than 0.053189
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1178 %
Double Excitation Contribution : 7.8822 %
||T1||/||T2|| : 3.4186
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.262742 |
| 1 1 | 2 4 | 38 | | -0.788015 |
| 1 1 | 3 4 | 39 | | 0.255999 |
| 2 2 | 1 1 | 49 | | 0.252306 |
| 3 3 | 1 1 | 54 | | 0.252306 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 2 4 4 | 40 38 | 818 | 0.057463 |
| 1 1 1 1 | 8 2 4 4 | 44 38 | 984 | 0.063015 |
| 2 1 2 1 | 2 2 1 4 | 50 38 | 1263 | -0.073184 |
| 2 1 2 1 | 3 2 1 4 | 51 38 | 1313 | -0.085465 |
| 3 1 3 1 | 2 2 1 4 | 55 38 | 1523 | -0.073184 |
| 3 1 3 1 | 3 2 1 4 | 56 38 | 1578 | -0.085465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.191956
Printed all double excitations greater than 0.056150
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= 0.342453
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.252035 6.858230
2 0.332973 9.060649
3 0.342453 9.318620
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.759761446083075
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1874 %
Double Excitation Contribution : 8.8126 %
||T1||/||T2|| : 3.2167
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.859540 |
| 1 1 | 2 4 | 38 | | 0.333676 |
| 1 1 | 3 4 | 39 | | 0.209699 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.074621 |
| 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | -0.068095 |
| 2 1 2 1 | 1 1 1 4 | 49 37 | 1213 | -0.066349 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | 0.095609 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.099575 |
| 3 1 3 1 | 1 1 1 4 | 54 37 | 1468 | -0.066349 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | 0.095609 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.099575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.190984
Printed all double excitations greater than 0.059372
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9273 %
Double Excitation Contribution : 7.0727 %
||T1||/||T2|| : 3.6247
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 49 | | 0.625594 |
| 2 2 | 2 1 | 50 | | -0.253437 |
| 3 3 | 1 1 | 54 | | -0.625594 |
| 3 3 | 2 1 | 55 | | 0.253437 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | 0.084441 |
| 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | 0.080834 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | 0.060447 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | -0.060447 |
| 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | -0.084441 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | -0.080834 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.192798
Printed all double excitations greater than 0.053189
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1178 %
Double Excitation Contribution : 7.8822 %
||T1||/||T2|| : 3.4186
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.262742 |
| 1 1 | 2 4 | 38 | | -0.788014 |
| 1 1 | 3 4 | 39 | | 0.255999 |
| 2 2 | 1 1 | 49 | | 0.252306 |
| 3 3 | 1 1 | 54 | | 0.252306 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 2 4 4 | 40 38 | 818 | 0.057463 |
| 1 1 1 1 | 8 2 4 4 | 44 38 | 984 | 0.063015 |
| 2 1 2 1 | 2 2 1 4 | 50 38 | 1263 | -0.073184 |
| 2 1 2 1 | 3 2 1 4 | 51 38 | 1313 | -0.085465 |
| 3 1 3 1 | 2 2 1 4 | 55 38 | 1523 | -0.073184 |
| 3 1 3 1 | 3 2 1 4 | 56 38 | 1578 | -0.085465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.191956
Printed all double excitations greater than 0.056150
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= 0.332973
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.252066 6.859074
2 0.332978 9.060782
Converged root to diff. -0.000005 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.769236830692805
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2245 %
Double Excitation Contribution : 8.7755 %
||T1||/||T2|| : 3.2242
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.859721 |
| 1 1 | 2 4 | 38 | | 0.333738 |
| 1 1 | 3 4 | 39 | | 0.209727 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.074432 |
| 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | -0.068110 |
| 2 1 2 1 | 1 1 1 4 | 49 37 | 1213 | -0.066067 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | 0.095301 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.099368 |
| 3 1 3 1 | 1 1 1 4 | 54 37 | 1468 | -0.066067 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | 0.095301 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.099368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.191023
Printed all double excitations greater than 0.059247
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9450 %
Double Excitation Contribution : 7.0550 %
||T1||/||T2|| : 3.6296
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 49 | | 0.625669 |
| 2 2 | 2 1 | 50 | | -0.253425 |
| 3 3 | 1 1 | 54 | | -0.625669 |
| 3 3 | 2 1 | 55 | | 0.253425 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | 0.084294 |
| 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | 0.080748 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | 0.060349 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | -0.060349 |
| 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | -0.084294 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | -0.080748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.192816
Printed all double excitations greater than 0.053122
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.252066
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.252342 6.866585
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.252342
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.252343 6.866591
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -106.849871847515999
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8666 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5125 %
Double Excitation Contribution : 8.4875 %
||T1||/||T2|| : 3.2836
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.860840 |
| 1 1 | 2 4 | 38 | | 0.334954 |
| 1 1 | 3 4 | 39 | | 0.209635 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.072952 |
| 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | -0.068212 |
| 2 1 2 1 | 1 1 1 4 | 49 37 | 1213 | -0.063825 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | 0.092828 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.097686 |
| 3 1 3 1 | 1 1 1 4 | 54 37 | 1468 | -0.063825 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | 0.092828 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.097686 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.191324
Printed all double excitations greater than 0.058267
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6202
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= 0.338925
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2507174155 6.8223679221
2 0.3232977739 8.7973799388
3 0.3395157983 9.2386948337
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.851497019724022
@@ 1 2 -106.778916661389587
@@ 1 3 -106.762698636925251
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3909 %
Double Excitation Contribution (+/-): 1.3067 % / 2.3024 %
||T1||/||T2|| : 5.1680
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.877367 |
| 1 1 | 2 4 | 38 | | 0.353205 |
| 1 1 | 3 4 | 39 | | 0.212479 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | 0.043846 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | 0.049065 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | 0.044140 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.050877 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | 0.043846 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | 0.049065 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | 0.044140 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.050877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.196358
Printed all double excitations greater than 0.037995
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8341 %
Double Excitation Contribution (+/-): 0.9994 % / 1.1665 %
||T1||/||T2|| : 6.7208
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 49 | | 0.613057 |
| 2 2 | 2 1 | 50 | | -0.297713 |
| 3 3 | 1 1 | 54 | | 0.613057 |
| 3 3 | 2 1 | 55 | | -0.297713 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | 0.033660 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.038154 |
| 3 2 3 2 | 2 1 1 1 | 55 49 | (+) 1534 | 0.034133 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | (+) 1589 | 0.029741 |
| 3 2 3 2 | 1 2 1 1 | 54 50 | (+) 1481 | 0.034133 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | (+) 1482 | 0.029741 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.033660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.197822
Printed all double excitations greater than 0.029434
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2387 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8606 %
Double Excitation Contribution (+/-): 1.1225 % / 2.0170 %
||T1||/||T2|| : 5.5545
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.298231 |
| 1 1 | 2 4 | 38 | | -0.861437 |
| 1 1 | 3 4 | 39 | | 0.298692 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 2 1 4 | 50 38 | (+) 1263 | -0.036332 |
| 2 1 2 1 | 2 2 1 4 | 50 38 | (-) 1263 | -0.041325 |
| 2 1 2 1 | 3 2 1 4 | 51 38 | (+) 1313 | -0.038673 |
| 2 1 2 1 | 3 2 1 4 | 51 38 | (-) 1313 | -0.047177 |
| 3 1 3 1 | 2 2 1 4 | 55 38 | (+) 1523 | -0.036332 |
| 3 1 3 1 | 2 2 1 4 | 55 38 | (-) 1523 | -0.041325 |
| 3 1 3 1 | 3 2 1 4 | 56 38 | (+) 1578 | -0.038673 |
| 3 1 3 1 | 3 2 1 4 | 56 38 | (-) 1578 | -0.047177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.196836
Printed all double excitations greater than 0.035437
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= 0.339516
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.250724 6.822547
2 0.323302 8.797488
3 0.339522 9.238859
Converged root to diff. -0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.762692613775144
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3909 %
Double Excitation Contribution (+/-): 1.3067 % / 2.3024 %
||T1||/||T2|| : 5.1680
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.877366 |
| 1 1 | 2 4 | 38 | | 0.353207 |
| 1 1 | 3 4 | 39 | | 0.212478 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | 0.043846 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | 0.049065 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | 0.044140 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.050877 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | 0.043846 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | 0.049065 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | 0.044140 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.050877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.196358
Printed all double excitations greater than 0.037995
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8341 %
Double Excitation Contribution (+/-): 0.9994 % / 1.1665 %
||T1||/||T2|| : 6.7208
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 49 | | 0.613057 |
| 2 2 | 2 1 | 50 | | -0.297713 |
| 3 3 | 1 1 | 54 | | 0.613057 |
| 3 3 | 2 1 | 55 | | -0.297713 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | 0.033660 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.038154 |
| 3 2 3 2 | 2 1 1 1 | 55 49 | (+) 1534 | 0.034133 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | (+) 1589 | 0.029741 |
| 3 2 3 2 | 1 2 1 1 | 54 50 | (+) 1481 | 0.034133 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | (+) 1482 | 0.029741 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.033660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.197822
Printed all double excitations greater than 0.029434
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8606 %
Double Excitation Contribution (+/-): 1.1225 % / 2.0170 %
||T1||/||T2|| : 5.5545
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.298235 |
| 1 1 | 2 4 | 38 | | -0.861436 |
| 1 1 | 3 4 | 39 | | 0.298693 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 2 1 4 | 50 38 | (+) 1263 | -0.036332 |
| 2 1 2 1 | 2 2 1 4 | 50 38 | (-) 1263 | -0.041325 |
| 2 1 2 1 | 3 2 1 4 | 51 38 | (+) 1313 | -0.038673 |
| 2 1 2 1 | 3 2 1 4 | 51 38 | (-) 1313 | -0.047177 |
| 3 1 3 1 | 2 2 1 4 | 55 38 | (+) 1523 | -0.036332 |
| 3 1 3 1 | 2 2 1 4 | 55 38 | (-) 1523 | -0.041325 |
| 3 1 3 1 | 3 2 1 4 | 56 38 | (+) 1578 | -0.038673 |
| 3 1 3 1 | 3 2 1 4 | 56 38 | (-) 1578 | -0.047177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.196836
Printed all double excitations greater than 0.035437
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= 0.323302
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.250768 6.823753
2 0.323286 8.797050
Converged root to diff. 0.000016 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.778928799508719
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4205 %
Double Excitation Contribution (+/-): 1.2938 % / 2.2857 %
||T1||/||T2|| : 5.1900
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.877499 |
| 1 1 | 2 4 | 38 | | 0.353266 |
| 1 1 | 3 4 | 39 | | 0.212497 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | 0.043568 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | 0.048800 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | 0.043959 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.050697 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | 0.043568 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | 0.048800 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | 0.043959 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.050697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.196388
Printed all double excitations greater than 0.037839
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8449 %
Double Excitation Contribution (+/-): 0.9929 % / 1.1622 %
||T1||/||T2|| : 6.7381
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 49 | | 0.613102 |
| 2 2 | 2 1 | 50 | | -0.297709 |
| 3 3 | 1 1 | 54 | | 0.613102 |
| 3 3 | 2 1 | 55 | | -0.297709 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | 0.033590 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.037937 |
| 3 2 3 2 | 2 1 1 1 | 55 49 | (+) 1534 | 0.033985 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | (+) 1589 | 0.029659 |
| 3 2 3 2 | 1 2 1 1 | 54 50 | (+) 1481 | 0.033985 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | (+) 1482 | 0.029659 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.033590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.197833
Printed all double excitations greater than 0.029360
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.250768
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.250998 6.830015
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.250998
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.251001 6.830080
Converged root to diff. -0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -106.851213622759303
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5479 %
Double Excitation Contribution (+/-): 1.2372 % / 2.2149 %
||T1||/||T2|| : 5.2884
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.877782 |
| 1 1 | 2 4 | 38 | | 0.354260 |
| 1 1 | 3 4 | 39 | | 0.212190 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | 0.042332 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | 0.047654 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | 0.043134 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.049903 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | 0.042332 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | 0.047654 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | 0.043134 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.049903 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.196518
Printed all double excitations greater than 0.037160
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2618
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= 0.352273
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2635186140 7.1707062525
2 0.3237741959 8.8103440428
3 0.3544303543 9.6445405476
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.838695821238318
@@ 2 2 -106.778440239320815
@@ 2 3 -106.747784080913249
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7728 %
Double Excitation Contribution : 8.2272 %
||T1||/||T2|| : 3.3399
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 | 21 | | 0.864180 |
| 1 2 | 2 1 | 22 | | 0.335148 |
| 1 2 | 3 1 | 23 | | 0.200137 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | -0.060286 |
| 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.068874 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | 0.102014 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.109016 |
| 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.059083 |
| 1 1 2 1 | 4 12 1 3 | 24 36 | 1214 | -0.061532 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | 0.089460 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.092044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.191596
Printed all double excitations greater than 0.057366
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8103 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7938 %
Double Excitation Contribution : 8.2062 %
||T1||/||T2|| : 3.3445
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.876920 |
| 2 1 | 2 4 | 17 | | -0.362034 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.068734 |
| 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.092616 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.099765 |
| 2 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.064430 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.090066 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.097651 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.070616 |
| 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | -0.068072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.191618
Printed all double excitations greater than 0.057293
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5590 %
Double Excitation Contribution : 7.4410 %
||T1||/||T2|| : 3.5269
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 | 21 | | -0.287883 |
| 1 2 | 2 1 | 22 | | 0.857370 |
| 1 2 | 3 1 | 23 | | -0.276669 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 2 2 4 | 9 38 | 1267 | -0.064694 |
| 2 1 1 1 | 5 2 2 4 | 10 38 | 1268 | 0.088021 |
| 2 1 1 1 | 1 2 3 4 | 11 38 | 1269 | 0.105250 |
| 2 1 1 1 | 2 2 3 4 | 12 38 | 1270 | 0.059637 |
| 2 1 1 1 | 4 2 3 4 | 14 38 | 1272 | -0.056276 |
| 2 1 1 1 | 5 2 3 4 | 15 38 | 1273 | 0.075673 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | 1274 | 0.085448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.192415
Printed all double excitations greater than 0.054556
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= 0.354430
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.263515 7.170614
2 0.323768 8.810166
3 0.354429 9.644503
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.747785463792553
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7666 %
Double Excitation Contribution : 8.2334 %
||T1||/||T2|| : 3.3385
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 | 21 | | 0.864151 |
| 1 2 | 2 1 | 22 | | 0.335127 |
| 1 2 | 3 1 | 23 | | 0.200143 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | -0.060321 |
| 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.068918 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | 0.102063 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.109050 |
| 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.059085 |
| 1 1 2 1 | 4 12 1 3 | 24 36 | 1214 | -0.061576 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | 0.089509 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.092078 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.191590
Printed all double excitations greater than 0.057388
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8102 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7873 %
Double Excitation Contribution : 8.2127 %
||T1||/||T2|| : 3.3431
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.876882 |
| 2 1 | 2 4 | 17 | | -0.362035 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.068782 |
| 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.092669 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.099802 |
| 2 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.064479 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.090119 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.097688 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.070655 |
| 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | -0.068079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.191611
Printed all double excitations greater than 0.057316
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5540 %
Double Excitation Contribution : 7.4460 %
||T1||/||T2|| : 3.5256
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 | 21 | | -0.287863 |
| 1 2 | 2 1 | 22 | | 0.857353 |
| 1 2 | 3 1 | 23 | | -0.276658 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 2 2 4 | 9 38 | 1267 | -0.064729 |
| 2 1 1 1 | 5 2 2 4 | 10 38 | 1268 | 0.088058 |
| 2 1 1 1 | 1 2 3 4 | 11 38 | 1269 | 0.105279 |
| 2 1 1 1 | 2 2 3 4 | 12 38 | 1270 | 0.059640 |
| 2 1 1 1 | 4 2 3 4 | 14 38 | 1272 | -0.056312 |
| 2 1 1 1 | 5 2 3 4 | 15 38 | 1273 | 0.075712 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | 1274 | 0.085476 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.192410
Printed all double excitations greater than 0.054575
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= 0.323768
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.263561 7.171856
2 0.323833 8.811937
Converged root to diff. -0.000065 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.778381706340241
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8522 %
Double Excitation Contribution : 8.1478 %
||T1||/||T2|| : 3.3576
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 | 21 | | 0.864571 |
| 1 2 | 2 1 | 22 | | 0.335282 |
| 1 2 | 3 1 | 23 | | 0.200186 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | -0.059841 |
| 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.068316 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | 0.101402 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.108589 |
| 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.059137 |
| 1 1 2 1 | 4 12 1 3 | 24 36 | 1214 | -0.060872 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | 0.088740 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.091560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.191679
Printed all double excitations greater than 0.057089
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8798 %
Double Excitation Contribution : 8.1202 %
||T1||/||T2|| : 3.3638
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.877371 |
| 2 1 | 2 4 | 17 | | -0.362108 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.068077 |
| 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.091844 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.099242 |
| 2 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.063708 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.089265 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.097115 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.070154 |
| 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | -0.068110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.191708
Printed all double excitations greater than 0.056992
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.263561
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.263642 7.174058
Converged root to diff. -0.000081 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.838572649160540
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1741 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0086 %
Double Excitation Contribution : 7.9914 %
||T1||/||T2|| : 3.3931
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 | 21 | | 0.865314 |
| 1 2 | 2 1 | 22 | | 0.335614 |
| 1 2 | 3 1 | 23 | | 0.200248 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | -0.058957 |
| 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.067218 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | 0.100184 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.107731 |
| 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.059235 |
| 1 1 2 1 | 4 12 1 3 | 24 36 | 1214 | -0.059571 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | 0.087309 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.090588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.191842
Printed all double excitations greater than 0.056538
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5202
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= 0.348065
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2615537122 7.1172385537
2 0.3218905277 8.7590868239
3 0.3506559442 9.5418336222
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.840660723073995
@@ 2 2 -106.780323907513974
@@ 2 3 -106.751558491087664
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1646 %
Double Excitation Contribution (+/-): 0.7889 % / 2.0465 %
||T1||/||T2|| : 5.8539
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 | 21 | | 0.877978 |
| 1 2 | 2 1 | 22 | | 0.365578 |
| 1 2 | 3 1 | 23 | | 0.197744 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | -0.049055 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.054140 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | 0.040312 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | -0.045635 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | 0.040746 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.046798 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.197144
Printed all double excitations greater than 0.033677
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9575 %
Double Excitation Contribution (+/-): 0.9909 % / 2.0516 %
||T1||/||T2|| : 5.6452
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.890978 |
| 2 1 | 2 4 | 17 | | -0.388902 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.044933 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | 0.041602 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.049657 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | 0.041947 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.045653 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.043369 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.049551 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | 0.035831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.196934
Printed all double excitations greater than 0.034885
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4488 %
Double Excitation Contribution (+/-): 0.6858 % / 1.8654 %
||T1||/||T2|| : 6.1804
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 | 21 | | -0.320639 |
| 1 2 | 2 1 | 22 | | 0.859439 |
| 1 2 | 3 1 | 23 | | -0.292975 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 2 2 4 | 10 38 | (-) 1268 | -0.043557 |
| 2 1 1 1 | 1 2 3 4 | 11 38 | (-) 1269 | -0.049536 |
| 2 1 1 1 | 5 2 3 4 | 15 38 | (+) 1273 | 0.033573 |
| 2 1 1 1 | 5 2 3 4 | 15 38 | (-) 1273 | -0.037738 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | (+) 1274 | 0.035557 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | (-) 1274 | -0.043135 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.197432
Printed all double excitations greater than 0.031945
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= 0.350656
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.261546 7.117020
2 0.321882 8.758863
3 0.350655 9.541794
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.751559931101156
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1170 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1616 %
Double Excitation Contribution (+/-): 0.7897 % / 2.0487 %
||T1||/||T2|| : 5.8507
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 | 21 | | 0.877977 |
| 1 2 | 2 1 | 22 | | 0.365537 |
| 1 2 | 3 1 | 23 | | 0.197757 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | -0.049086 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.054160 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | 0.040341 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | -0.045671 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | 0.040762 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.046821 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.197141
Printed all double excitations greater than 0.033695
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9542 %
Double Excitation Contribution (+/-): 0.9921 % / 2.0537 %
||T1||/||T2|| : 5.6420
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.890953 |
| 2 1 | 2 4 | 17 | | -0.388911 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.044968 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | 0.041627 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.049682 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | 0.041981 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.045687 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.043392 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.049575 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | 0.035857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.196931
Printed all double excitations greater than 0.034904
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4466 %
Double Excitation Contribution (+/-): 0.6866 % / 1.8669 %
||T1||/||T2|| : 6.1776
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 | 21 | | -0.320611 |
| 1 2 | 2 1 | 22 | | 0.859437 |
| 1 2 | 3 1 | 23 | | -0.292965 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 2 2 4 | 10 38 | (-) 1268 | -0.043580 |
| 2 1 1 1 | 1 2 3 4 | 11 38 | (-) 1269 | -0.049550 |
| 2 1 1 1 | 5 2 3 4 | 15 38 | (+) 1273 | 0.033597 |
| 2 1 1 1 | 5 2 3 4 | 15 38 | (-) 1273 | -0.037763 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | (+) 1274 | 0.035575 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | (-) 1274 | -0.043149 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.197430
Printed all double excitations greater than 0.031959
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= 0.321882
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.261570 7.117672
2 0.321928 8.760117
Converged root to diff. -0.000046 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.780286058951290
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1940 %
Double Excitation Contribution (+/-): 0.7786 % / 2.0275 %
||T1||/||T2|| : 5.8854
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 | 21 | | 0.878122 |
| 1 2 | 2 1 | 22 | | 0.365608 |
| 1 2 | 3 1 | 23 | | 0.197783 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | -0.048754 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.053931 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | 0.039950 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | -0.045299 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | 0.040502 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.046569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.197174
Printed all double excitations greater than 0.033502
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7601 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9911 %
Double Excitation Contribution (+/-): 0.9783 % / 2.0306 %
||T1||/||T2|| : 5.6775
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.891174 |
| 2 1 | 2 4 | 17 | | -0.388887 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.044570 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | 0.041347 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.049408 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | 0.041559 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.045279 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.043112 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.049295 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | 0.035601 |
| 1 1 2 1 | 10 3 1 3 | 30 27 | (-) 914 | 0.034765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.196968
Printed all double excitations greater than 0.034693
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.261570
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.261626 7.119195
Converged root to diff. -0.000056 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.840588833475991
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2580 %
Double Excitation Contribution (+/-): 0.7559 % / 1.9861 %
||T1||/||T2|| : 5.9557
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 | 21 | | 0.878249 |
| 1 2 | 2 1 | 22 | | 0.366100 |
| 1 2 | 3 1 | 23 | | 0.197654 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | -0.048095 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.053464 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | 0.039139 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | -0.044568 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | 0.039951 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.046063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.197239
Printed all double excitations greater than 0.033118
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2618
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= 0.352273
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2635186140 7.1707062525
2 0.3237741959 8.8103440428
3 0.3544303543 9.6445405476
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.838695821238318
@@ 3 2 -106.778440239320815
@@ 3 3 -106.747784080913249
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7728 %
Double Excitation Contribution : 8.2272 %
||T1||/||T2|| : 3.3399
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 | 23 | | 0.864180 |
| 1 3 | 2 1 | 24 | | 0.335148 |
| 1 3 | 3 1 | 25 | | 0.200137 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.092044 |
| 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.068874 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | 0.102014 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.109016 |
| 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.059083 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | -0.060286 |
| 1 1 3 1 | 11 3 1 4 | 33 39 | 1325 | -0.061532 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | 0.089460 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.191596
Printed all double excitations greater than 0.057366
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8103 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7938 %
Double Excitation Contribution : 8.2062 %
||T1||/||T2|| : 3.3445
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.876920 |
| 3 1 | 2 4 | 17 | | -0.362034 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.064430 |
| 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.090066 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.097651 |
| 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.068734 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.092616 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.099765 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.070616 |
| 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | -0.068072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.191618
Printed all double excitations greater than 0.057293
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5590 %
Double Excitation Contribution : 7.4410 %
||T1||/||T2|| : 3.5269
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 | 23 | | -0.287883 |
| 1 3 | 2 1 | 24 | | 0.857370 |
| 1 3 | 3 1 | 25 | | -0.276669 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 5 1 4 | 23 41 | 1383 | -0.056276 |
| 1 1 3 1 | 2 5 1 4 | 24 41 | 1384 | 0.075673 |
| 1 1 3 1 | 3 5 1 4 | 25 41 | 1385 | 0.085448 |
| 1 1 3 1 | 6 5 1 4 | 28 41 | 1388 | -0.064694 |
| 1 1 3 1 | 7 5 1 4 | 29 41 | 1389 | 0.088021 |
| 1 1 3 1 | 8 5 1 4 | 30 41 | 1390 | 0.105250 |
| 1 1 3 1 | 9 5 1 4 | 31 41 | 1391 | 0.059637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.192415
Printed all double excitations greater than 0.054556
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= 0.354430
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.263515 7.170614
2 0.323768 8.810166
3 0.354429 9.644503
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.747785463792553
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7666 %
Double Excitation Contribution : 8.2334 %
||T1||/||T2|| : 3.3385
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 | 23 | | 0.864151 |
| 1 3 | 2 1 | 24 | | 0.335127 |
| 1 3 | 3 1 | 25 | | 0.200143 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.092078 |
| 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.068918 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | 0.102063 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.109050 |
| 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.059085 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | -0.060321 |
| 1 1 3 1 | 11 3 1 4 | 33 39 | 1325 | -0.061576 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | 0.089509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.191590
Printed all double excitations greater than 0.057388
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8102 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7873 %
Double Excitation Contribution : 8.2127 %
||T1||/||T2|| : 3.3431
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.876882 |
| 3 1 | 2 4 | 17 | | -0.362035 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.064479 |
| 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.090119 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.097688 |
| 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.068782 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.092669 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.099802 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.070655 |
| 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | -0.068079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.191611
Printed all double excitations greater than 0.057316
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5540 %
Double Excitation Contribution : 7.4460 %
||T1||/||T2|| : 3.5256
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 | 23 | | -0.287863 |
| 1 3 | 2 1 | 24 | | 0.857353 |
| 1 3 | 3 1 | 25 | | -0.276658 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 5 1 4 | 23 41 | 1383 | -0.056312 |
| 1 1 3 1 | 2 5 1 4 | 24 41 | 1384 | 0.075712 |
| 1 1 3 1 | 3 5 1 4 | 25 41 | 1385 | 0.085476 |
| 1 1 3 1 | 6 5 1 4 | 28 41 | 1388 | -0.064729 |
| 1 1 3 1 | 7 5 1 4 | 29 41 | 1389 | 0.088058 |
| 1 1 3 1 | 8 5 1 4 | 30 41 | 1390 | 0.105279 |
| 1 1 3 1 | 9 5 1 4 | 31 41 | 1391 | 0.059640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.192410
Printed all double excitations greater than 0.054575
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= 0.323768
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.263561 7.171856
2 0.323833 8.811937
Converged root to diff. -0.000065 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.778381706340241
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8522 %
Double Excitation Contribution : 8.1478 %
||T1||/||T2|| : 3.3576
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 | 23 | | 0.864571 |
| 1 3 | 2 1 | 24 | | 0.335282 |
| 1 3 | 3 1 | 25 | | 0.200186 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.091560 |
| 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.068316 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | 0.101402 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.108589 |
| 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.059137 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | -0.059841 |
| 1 1 3 1 | 11 3 1 4 | 33 39 | 1325 | -0.060872 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | 0.088740 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.191679
Printed all double excitations greater than 0.057089
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8798 %
Double Excitation Contribution : 8.1202 %
||T1||/||T2|| : 3.3638
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.877371 |
| 3 1 | 2 4 | 17 | | -0.362108 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.063708 |
| 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.089265 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.097115 |
| 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.068077 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.091844 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.099242 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.070154 |
| 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | -0.068110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.191708
Printed all double excitations greater than 0.056992
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.263561
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.263642 7.174058
Converged root to diff. -0.000081 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.838572649160540
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1741 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0086 %
Double Excitation Contribution : 7.9914 %
||T1||/||T2|| : 3.3931
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 | 23 | | 0.865314 |
| 1 3 | 2 1 | 24 | | 0.335614 |
| 1 3 | 3 1 | 25 | | 0.200248 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.090588 |
| 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.067218 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | 0.100184 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.107731 |
| 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.059235 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | -0.058957 |
| 1 1 3 1 | 11 3 1 4 | 33 39 | 1325 | -0.059571 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | 0.087309 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.191842
Printed all double excitations greater than 0.056538
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5202
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= 0.348065
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2615537122 7.1172385537
2 0.3218905277 8.7590868239
3 0.3506559442 9.5418336222
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.840660723073995
@@ 3 2 -106.780323907513974
@@ 3 3 -106.751558491087650
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1646 %
Double Excitation Contribution (+/-): 0.7889 % / 2.0465 %
||T1||/||T2|| : 5.8539
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 | 23 | | 0.877978 |
| 1 3 | 2 1 | 24 | | 0.365578 |
| 1 3 | 3 1 | 25 | | 0.197744 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.046798 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | -0.049055 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.054140 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | -0.045635 |
| 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | -0.040312 |
| 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | -0.040746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.197144
Printed all double excitations greater than 0.033677
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9575 %
Double Excitation Contribution (+/-): 0.9909 % / 2.0516 %
||T1||/||T2|| : 5.6452
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.890978 |
| 3 1 | 2 4 | 17 | | -0.388902 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.045653 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.049551 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.044933 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.041602 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.049657 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | 0.035831 |
| 4 2 1 1 | 1 2 1 4 | 1 17 | (+) 2261 | -0.041947 |
| 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | -0.043369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.196934
Printed all double excitations greater than 0.034885
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4488 %
Double Excitation Contribution (+/-): 0.6858 % / 1.8654 %
||T1||/||T2|| : 6.1804
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 | 23 | | -0.320639 |
| 1 3 | 2 1 | 24 | | 0.859439 |
| 1 3 | 3 1 | 25 | | -0.292975 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 2 5 1 4 | 24 41 | (-) 1384 | -0.037738 |
| 1 1 3 1 | 3 5 1 4 | 25 41 | (-) 1385 | -0.043135 |
| 1 1 3 1 | 7 5 1 4 | 29 41 | (-) 1389 | -0.043557 |
| 1 1 3 1 | 8 5 1 4 | 30 41 | (-) 1390 | -0.049536 |
| 3 1 2 2 | 4 8 1 1 | 12 28 | (+) 2470 | -0.033573 |
| 3 1 2 2 | 2 10 1 1 | 10 30 | (+) 2504 | -0.035557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.197432
Printed all double excitations greater than 0.031945
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= 0.350656
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.261546 7.117020
2 0.321882 8.758863
3 0.350655 9.541794
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.751559931101156
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1170 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1616 %
Double Excitation Contribution (+/-): 0.7897 % / 2.0487 %
||T1||/||T2|| : 5.8507
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 | 23 | | 0.877977 |
| 1 3 | 2 1 | 24 | | 0.365537 |
| 1 3 | 3 1 | 25 | | 0.197757 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.046821 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | -0.049086 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.054160 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | -0.045671 |
| 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | -0.040341 |
| 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | -0.040762 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.197141
Printed all double excitations greater than 0.033695
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9542 %
Double Excitation Contribution (+/-): 0.9921 % / 2.0537 %
||T1||/||T2|| : 5.6420
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.890953 |
| 3 1 | 2 4 | 17 | | -0.388911 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.045687 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.049575 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.044968 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.041627 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.049682 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | 0.035857 |
| 4 2 1 1 | 1 2 1 4 | 1 17 | (+) 2261 | -0.041981 |
| 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | -0.043392 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.196931
Printed all double excitations greater than 0.034904
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4466 %
Double Excitation Contribution (+/-): 0.6866 % / 1.8669 %
||T1||/||T2|| : 6.1776
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 | 23 | | -0.320611 |
| 1 3 | 2 1 | 24 | | 0.859437 |
| 1 3 | 3 1 | 25 | | -0.292965 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 2 5 1 4 | 24 41 | (-) 1384 | -0.037763 |
| 1 1 3 1 | 3 5 1 4 | 25 41 | (-) 1385 | -0.043149 |
| 1 1 3 1 | 7 5 1 4 | 29 41 | (-) 1389 | -0.043580 |
| 1 1 3 1 | 8 5 1 4 | 30 41 | (-) 1390 | -0.049550 |
| 3 1 2 2 | 4 8 1 1 | 12 28 | (+) 2470 | -0.033597 |
| 3 1 2 2 | 2 10 1 1 | 10 30 | (+) 2504 | -0.035575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.197430
Printed all double excitations greater than 0.031959
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= 0.321882
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.261570 7.117672
2 0.321928 8.760117
Converged root to diff. -0.000046 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.780286058951290
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1940 %
Double Excitation Contribution (+/-): 0.7786 % / 2.0275 %
||T1||/||T2|| : 5.8854
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 | 23 | | 0.878122 |
| 1 3 | 2 1 | 24 | | 0.365608 |
| 1 3 | 3 1 | 25 | | 0.197783 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.046569 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | -0.048754 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.053931 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | -0.045299 |
| 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | -0.039950 |
| 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | -0.040502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.197174
Printed all double excitations greater than 0.033502
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7601 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9911 %
Double Excitation Contribution (+/-): 0.9783 % / 2.0306 %
||T1||/||T2|| : 5.6775
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.891174 |
| 3 1 | 2 4 | 17 | | -0.388887 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.045279 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.049295 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.044570 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.041347 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.049408 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | 0.035601 |
| 1 1 3 1 | 8 3 1 3 | 30 27 | (-) 914 | 0.034765 |
| 4 2 1 1 | 1 2 1 4 | 1 17 | (+) 2261 | -0.041559 |
| 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | -0.043112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.196968
Printed all double excitations greater than 0.034693
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.261570
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.261626 7.119195
Converged root to diff. -0.000056 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.840588833475991
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2580 %
Double Excitation Contribution (+/-): 0.7559 % / 1.9861 %
||T1||/||T2|| : 5.9557
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 | 23 | | 0.878249 |
| 1 3 | 2 1 | 24 | | 0.366100 |
| 1 3 | 3 1 | 25 | | 0.197654 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.046063 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | -0.048095 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.053464 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | -0.044568 |
| 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | -0.039139 |
| 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | -0.039951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.197239
Printed all double excitations greater than 0.033118
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2218
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= 0.435106
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3329147783 9.0590719415
2 0.3345353463 9.1031698394
3 0.4361591316 11.8684937073
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.769299656952882
@@ 4 2 -106.767679088973551
@@ 4 3 -106.666055303628227
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1543 %
Double Excitation Contribution : 7.8457 %
||T1||/||T2|| : 3.4272
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 | 14 | | 0.622967 |
| 2 3 | 2 1 | 15 | | -0.252417 |
| 3 2 | 1 1 | 9 | | 0.622967 |
| 3 2 | 2 1 | 10 | | -0.252417 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.068953 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.076553 |
| 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | 0.062444 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.066181 |
| 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | 0.062444 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.066181 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.068953 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.076553 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.191994
Printed all double excitations greater than 0.056020
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1032 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3923 %
Double Excitation Contribution : 7.6077 %
||T1||/||T2|| : 3.4849
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 | 14 | | 0.624413 |
| 2 3 | 2 1 | 15 | | -0.251244 |
| 3 2 | 1 1 | 9 | | -0.624413 |
| 3 2 | 2 1 | 10 | | 0.251244 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.067905 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.076061 |
| 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | 0.062539 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.066279 |
| 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | -0.062539 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.066279 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.067905 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.076061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.192242
Printed all double excitations greater than 0.055164
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.8685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3477 %
Double Excitation Contribution : 7.6523 %
||T1||/||T2|| : 3.4739
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 | 14 | | 0.259457 |
| 2 3 | 2 1 | 15 | | 0.622137 |
| 3 2 | 1 1 | 9 | | 0.259459 |
| 3 2 | 2 1 | 10 | | 0.622142 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 9 1 3 | 1 33 | 1733 | 0.066207 |
| 4 1 1 1 | 2 9 1 3 | 2 33 | 1734 | 0.063743 |
| 2 1 3 1 | 1 8 1 3 | 14 32 | 1728 | 0.070405 |
| 2 1 3 1 | 2 8 1 3 | 15 32 | 1729 | 0.073960 |
| 2 1 3 1 | 3 12 1 4 | 16 48 | 2018 | 0.066206 |
| 2 1 3 1 | 4 12 1 4 | 17 48 | 2019 | 0.063742 |
| 4 2 1 2 | 1 1 2 1 | 3 49 | 2023 | 0.070405 |
| 4 2 1 2 | 2 1 2 1 | 4 49 | 2024 | 0.073960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.192195
Printed all double excitations greater than 0.055326
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= 0.436159
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.332915 9.059066
2 0.334534 9.103127
3 0.436159 11.868504
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.666054937060849
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1543 %
Double Excitation Contribution : 7.8457 %
||T1||/||T2|| : 3.4272
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 | 14 | | 0.622966 |
| 2 3 | 2 1 | 15 | | -0.252419 |
| 3 2 | 1 1 | 9 | | 0.622966 |
| 3 2 | 2 1 | 10 | | -0.252419 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.068953 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.076553 |
| 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | 0.062444 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.066181 |
| 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | 0.062444 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.066181 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.068953 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.076553 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.191994
Printed all double excitations greater than 0.056020
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3896 %
Double Excitation Contribution : 7.6104 %
||T1||/||T2|| : 3.4842
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 | 14 | | 0.624403 |
| 2 3 | 2 1 | 15 | | -0.251242 |
| 3 2 | 1 1 | 9 | | -0.624403 |
| 3 2 | 2 1 | 10 | | 0.251242 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.067922 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.076071 |
| 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | 0.062554 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.066288 |
| 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | -0.062554 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.066288 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.067922 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.076071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.192239
Printed all double excitations greater than 0.055174
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.8685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3477 %
Double Excitation Contribution : 7.6523 %
||T1||/||T2|| : 3.4739
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 | 14 | | 0.259461 |
| 2 3 | 2 1 | 15 | | 0.622136 |
| 3 2 | 1 1 | 9 | | 0.259463 |
| 3 2 | 2 1 | 10 | | 0.622140 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 9 1 3 | 1 33 | 1733 | 0.066207 |
| 4 1 1 1 | 2 9 1 3 | 2 33 | 1734 | 0.063742 |
| 2 1 3 1 | 1 8 1 3 | 14 32 | 1728 | 0.070405 |
| 2 1 3 1 | 2 8 1 3 | 15 32 | 1729 | 0.073960 |
| 2 1 3 1 | 3 12 1 4 | 16 48 | 2018 | 0.066206 |
| 2 1 3 1 | 4 12 1 4 | 17 48 | 2019 | 0.063742 |
| 4 2 1 2 | 1 1 2 1 | 3 49 | 2023 | 0.070405 |
| 4 2 1 2 | 2 1 2 1 | 4 49 | 2024 | 0.073960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.192195
Printed all double excitations greater than 0.055326
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= 0.334534
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.332979 9.060812
2 0.334583 9.104480
Converged root to diff. -0.000050 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.767630936955854
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3801 %
Double Excitation Contribution : 7.6199 %
||T1||/||T2|| : 3.4819
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 | 14 | | 0.623817 |
| 2 3 | 2 1 | 15 | | -0.252530 |
| 3 2 | 1 1 | 9 | | 0.623817 |
| 3 2 | 2 1 | 10 | | -0.252530 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.067572 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.075590 |
| 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | 0.060887 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.065119 |
| 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | 0.060887 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.065119 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.067572 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.075590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.192229
Printed all double excitations greater than 0.055208
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1045 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6241 %
Double Excitation Contribution : 7.3759 %
||T1||/||T2|| : 3.5437
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 | 14 | | 0.625215 |
| 2 3 | 2 1 | 15 | | -0.251494 |
| 3 2 | 1 1 | 9 | | -0.625215 |
| 3 2 | 2 1 | 10 | | 0.251494 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.066470 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.075082 |
| 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | 0.060948 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.065194 |
| 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | -0.060948 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.065194 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.066470 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.075082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.192483
Printed all double excitations greater than 0.054317
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.332979
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.332978 9.060799
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.769236180217106
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3830 %
Double Excitation Contribution : 7.6170 %
||T1||/||T2|| : 3.4826
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 | 14 | | 0.623821 |
| 2 3 | 2 1 | 15 | | -0.252547 |
| 3 2 | 1 1 | 9 | | 0.623821 |
| 3 2 | 2 1 | 10 | | -0.252547 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.067551 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.075577 |
| 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | 0.060870 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.065105 |
| 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | 0.060870 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.065105 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.067551 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.075577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.192232
Printed all double excitations greater than 0.055198
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4418
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= 0.431647
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3297825359 8.9738392907
2 0.3340273456 9.0893464384
3 0.4332549538 11.7894670082
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.772431899333128
@@ 4 2 -106.768187089629777
@@ 4 3 -106.668959481473181
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5619 %
Double Excitation Contribution (+/-): 0.5515 % / 1.8866 %
||T1||/||T2|| : 6.3258
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 | 14 | | 0.630641 |
| 2 3 | 2 1 | 15 | | -0.276410 |
| 3 2 | 1 1 | 9 | | 0.630641 |
| 3 2 | 2 1 | 10 | | -0.276410 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | -0.034115 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.038294 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | -0.032709 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.032709 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | -0.034115 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.038294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.197547
Printed all double excitations greater than 0.031229
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0893 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4299 %
Double Excitation Contribution (+/-): 0.5876 % / 1.9826 %
||T1||/||T2|| : 6.1570
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 | 14 | | -0.639929 |
| 2 3 | 2 1 | 15 | | 0.260332 |
| 3 2 | 1 1 | 9 | | 0.639929 |
| 3 2 | 2 1 | 10 | | -0.260332 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | -0.035383 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.039328 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | 0.033344 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.033344 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | 0.035383 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.039328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.197413
Printed all double excitations greater than 0.032063
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.7895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4316 %
Double Excitation Contribution (+/-): 0.6647 % / 1.9037 %
||T1||/||T2|| : 6.1591
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 | 14 | | 0.285819 |
| 2 3 | 2 1 | 15 | | 0.627543 |
| 3 2 | 1 1 | 9 | | 0.285819 |
| 3 2 | 2 1 | 10 | | 0.627543 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 1 8 1 3 | 14 32 | (-) 1728 | -0.032158 |
| 2 1 3 1 | 2 8 1 3 | 15 32 | (-) 1729 | -0.036505 |
| 4 2 1 2 | 1 1 2 1 | 3 49 | (-) 2023 | -0.032158 |
| 4 2 1 2 | 2 1 2 1 | 4 49 | (-) 2024 | -0.036505 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.197415
Printed all double excitations greater than 0.032053
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= 0.433255
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.329794 8.974163
2 0.334039 9.089671
3 0.433267 11.789785
Converged root to diff. -0.000012 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.668947802887502
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9742 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5619 %
Double Excitation Contribution (+/-): 0.5515 % / 1.8866 %
||T1||/||T2|| : 6.3258
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 | 14 | | 0.630634 |
| 2 3 | 2 1 | 15 | | -0.276424 |
| 3 2 | 1 1 | 9 | | 0.630634 |
| 3 2 | 2 1 | 10 | | -0.276424 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | -0.034114 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.038294 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | -0.032709 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.032709 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | -0.034114 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.038294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.197547
Printed all double excitations greater than 0.031229
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4299 %
Double Excitation Contribution (+/-): 0.5876 % / 1.9826 %
||T1||/||T2|| : 6.1570
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 | 14 | | -0.639929 |
| 2 3 | 2 1 | 15 | | 0.260332 |
| 3 2 | 1 1 | 9 | | 0.639929 |
| 3 2 | 2 1 | 10 | | -0.260332 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | -0.035383 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.039328 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | 0.033344 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.033344 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | 0.035383 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.039328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.197413
Printed all double excitations greater than 0.032063
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.7898 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4316 %
Double Excitation Contribution (+/-): 0.6647 % / 1.9037 %
||T1||/||T2|| : 6.1591
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 | 14 | | 0.285837 |
| 2 3 | 2 1 | 15 | | 0.627535 |
| 3 2 | 1 1 | 9 | | 0.285837 |
| 3 2 | 2 1 | 10 | | 0.627535 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 1 8 1 3 | 14 32 | (-) 1728 | -0.032157 |
| 2 1 3 1 | 2 8 1 3 | 15 32 | (-) 1729 | -0.036504 |
| 4 2 1 2 | 1 1 2 1 | 3 49 | (-) 2023 | -0.032157 |
| 4 2 1 2 | 2 1 2 1 | 4 49 | (-) 2024 | -0.036504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.197415
Printed all double excitations greater than 0.032053
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= 0.334039
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.329792 8.974104
2 0.334063 9.090318
Converged root to diff. -0.000024 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.768151388885229
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9741 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6424 %
Double Excitation Contribution (+/-): 0.5314 % / 1.8262 %
||T1||/||T2|| : 6.4355
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 | 14 | | 0.630898 |
| 2 3 | 2 1 | 15 | | -0.276510 |
| 3 2 | 1 1 | 9 | | 0.630898 |
| 3 2 | 2 1 | 10 | | -0.276510 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | -0.033388 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.037788 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | -0.032155 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.032155 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | -0.033388 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.037788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.197628
Printed all double excitations greater than 0.030709
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5125 %
Double Excitation Contribution (+/-): 0.5658 % / 1.9217 %
||T1||/||T2|| : 6.2611
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 | 14 | | -0.640287 |
| 2 3 | 2 1 | 15 | | 0.260255 |
| 3 2 | 1 1 | 9 | | 0.640286 |
| 3 2 | 2 1 | 10 | | -0.260255 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | -0.034656 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.038816 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | 0.032794 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.032794 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | 0.034656 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.038816 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.197497
Printed all double excitations greater than 0.031543
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.329792
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.329789 8.974009
Converged root to diff. 0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.772425660759239
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9740 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6453 %
Double Excitation Contribution (+/-): 0.5306 % / 1.8241 %
||T1||/||T2|| : 6.4396
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 | 14 | | 0.630911 |
| 2 3 | 2 1 | 15 | | -0.276513 |
| 3 2 | 1 1 | 9 | | 0.630911 |
| 3 2 | 2 1 | 10 | | -0.276513 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | -0.033355 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.037766 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | -0.032136 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.032136 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | -0.033355 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.037766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.197631
Printed all double excitations greater than 0.030690
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -106.8871411515
Total MP2 energy: -107.0987626923
Total CC2 energy: -107.1023140966
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2154131 | 5.86169 | 47277.719 | 92.44 |
| ^1A1 | 2 | 0.3054303 | 8.31118 | 67034.200 | 92.87 |
| ^1A1 | 3 | 0.3060439 | 8.32788 | 67168.874 | 93.44 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2146890 | 5.84198 | 47118.779 | 96.93 |
| ^3A1 | 2 | 0.2986193 | 8.12584 | 65539.355 | 97.79 |
| ^3A1 | 3 | 0.3029178 | 8.24281 | 66482.763 | 97.16 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2346683 | 6.38565 | 51503.740 | 92.68 |
| ^1B1 | 2 | 0.2883194 | 7.84557 | 63278.804 | 92.57 |
| ^1B1 | 3 | 0.3253986 | 8.85455 | 71416.735 | 93.21 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2338967 | 6.36465 | 51334.402 | 97.43 |
| ^3B1 | 2 | 0.2870718 | 7.81162 | 63004.984 | 97.11 |
| ^3B1 | 3 | 0.3220910 | 8.76454 | 70690.808 | 97.56 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2346683 | 6.38565 | 51503.740 | 92.68 |
| ^1B2 | 2 | 0.2883194 | 7.84557 | 63278.804 | 92.57 |
| ^1B2 | 3 | 0.3253986 | 8.85455 | 71416.735 | 93.21 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2338967 | 6.36465 | 51334.402 | 97.43 |
| ^3B2 | 2 | 0.2870718 | 7.81162 | 63004.984 | 97.11 |
| ^3B2 | 3 | 0.3220910 | 8.76454 | 70690.808 | 97.56 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3060447 | 8.32790 | 67169.052 | 92.89 |
| ^1A2 | 2 | 0.3075101 | 8.36778 | 67490.675 | 93.18 |
| ^1A2 | 3 | 0.4107386 | 11.17677 | 90146.711 | 93.19 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3038834 | 8.26909 | 66694.688 | 97.64 |
| ^3A2 | 2 | 0.3069673 | 8.35300 | 67371.532 | 97.50 |
| ^3A2 | 3 | 0.4078072 | 11.09700 | 89503.324 | 97.66 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.8869009553
2 ^1A1 -106.7968838073
3 ^1A1 -106.7962701868
1 ^3A1 -106.8876251418
2 ^3A1 -106.8036948209
3 ^3A1 -106.7993963357
1 ^1B1 -106.8676457899
2 ^1B1 -106.8139946468
3 ^1B1 -106.7769155066
1 ^3B1 -106.8684173477
2 ^3B1 -106.8152422636
3 ^3B1 -106.7802230727
1 ^1B2 -106.8676457899
2 ^1B2 -106.8139946468
3 ^1B2 -106.7769155066
1 ^3B2 -106.8684173477
2 ^3B2 -106.8152422636
3 ^3B2 -106.7802230727
1 ^1A2 -106.7962693728
2 ^1A2 -106.7948039543
3 ^1A2 -106.6915754577
1 ^3A2 -106.7984307372
2 ^3A2 -106.7953468057
3 ^3A2 -106.6945069419
Total SCF energy: -106.8871411515
Total RSTAR energy: -107.1023140966
Total CCSD energy: -107.0988248369
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2548850 | 6.93577 | 55940.797 | 95.47 |
| ^1A1 | 2 | 0.3315765 | 9.02266 | 72772.631 | 95.55 |
| ^1A1 | 3 | 0.3425748 | 9.32193 | 75186.469 | 95.63 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2531298 | 6.88801 | 55555.575 | 98.36 |
| ^3A1 | 2 | 0.3201326 | 8.71125 | 70260.985 | 98.74 |
| ^3A1 | 3 | 0.3389250 | 9.22262 | 74385.438 | 98.46 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2635052 | 7.17034 | 57832.707 | 95.27 |
| ^1B1 | 2 | 0.3247340 | 8.83646 | 71270.884 | 95.52 |
| ^1B1 | 3 | 0.3522733 | 9.58584 | 77315.050 | 95.53 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2604541 | 7.08732 | 57163.071 | 98.49 |
| ^3B1 | 2 | 0.3222121 | 8.76784 | 70717.380 | 98.47 |
| ^3B1 | 3 | 0.3480648 | 9.47132 | 76391.388 | 98.56 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2635052 | 7.17034 | 57832.707 | 95.27 |
| ^1B2 | 2 | 0.3247340 | 8.83646 | 71270.884 | 95.52 |
| ^1B2 | 3 | 0.3522733 | 9.58584 | 77315.050 | 95.53 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2604541 | 7.08732 | 57163.071 | 98.49 |
| ^3B2 | 2 | 0.3222121 | 8.76784 | 70717.380 | 98.47 |
| ^3B2 | 3 | 0.3480648 | 9.47132 | 76391.388 | 98.56 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3315766 | 9.02266 | 72772.653 | 95.25 |
| ^1A2 | 2 | 0.3330365 | 9.06239 | 73093.072 | 95.53 |
| ^1A2 | 3 | 0.4351062 | 11.83984 | 95494.771 | 95.31 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3275347 | 8.91267 | 71885.552 | 98.62 |
| ^3A2 | 2 | 0.3323562 | 9.04387 | 72943.751 | 98.54 |
| ^3A2 | 3 | 0.4316469 | 11.74571 | 94735.548 | 98.56 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.8439398112
2 ^1A1 -106.7672483309
3 ^1A1 -106.7562500754
1 ^3A1 -106.8456950088
2 ^3A1 -106.7786922299
3 ^3A1 -106.7598998409
1 ^1B1 -106.8353196336
2 ^1B1 -106.7740907934
3 ^1B1 -106.7465515461
1 ^3B1 -106.8383707191
2 ^3B1 -106.7766127444
3 ^3B1 -106.7507600579
1 ^1B2 -106.8353196336
2 ^1B2 -106.7740907934
3 ^1B2 -106.7465515461
1 ^3B2 -106.8383707191
2 ^3B2 -106.7766127444
3 ^3B2 -106.7507600579
1 ^1A2 -106.7672482274
2 ^1A2 -106.7657882936
3 ^1A2 -106.6637186431
1 ^3A2 -106.7712901590
2 ^3A2 -106.7664686513
3 ^3A2 -106.6671779154
Total SCF energy: -106.8871411515
Total RSTAR energy: -107.0988248369
Total CC3 energy: -107.1022144353
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2523426 | 6.86659 | 55382.796 | 91.51 |
| ^1A1 | 2 | 0.3329776 | 9.06078 | 73080.136 | 92.95 |
| ^1A1 | 3 | 0.3424530 | 9.31862 | 75159.743 | 92.12 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2510008 | 6.83008 | 55088.310 | 96.55 |
| ^3A1 | 2 | 0.3232856 | 8.79705 | 70952.995 | 97.84 |
| ^3A1 | 3 | 0.3395218 | 9.23886 | 74516.426 | 96.86 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2636418 | 7.17406 | 57862.683 | 92.01 |
| ^1B1 | 2 | 0.3238327 | 8.81194 | 71073.068 | 91.88 |
| ^1B1 | 3 | 0.3544290 | 9.64450 | 77788.167 | 92.55 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2616256 | 7.11919 | 57420.182 | 97.26 |
| ^3B1 | 2 | 0.3219284 | 8.76012 | 70655.111 | 96.99 |
| ^3B1 | 3 | 0.3506545 | 9.54179 | 76959.767 | 97.45 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2636418 | 7.17406 | 57862.683 | 92.01 |
| ^1B2 | 2 | 0.3238327 | 8.81194 | 71073.068 | 91.88 |
| ^1B2 | 3 | 0.3544290 | 9.64450 | 77788.167 | 92.55 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2616256 | 7.11919 | 57420.182 | 97.26 |
| ^3B2 | 2 | 0.3219284 | 8.76012 | 70655.111 | 96.99 |
| ^3B2 | 3 | 0.3506545 | 9.54179 | 76959.767 | 97.45 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3329783 | 9.06080 | 73080.279 | 92.38 |
| ^1A2 | 2 | 0.3345835 | 9.10448 | 73432.589 | 92.62 |
| ^1A2 | 3 | 0.4361595 | 11.86850 | 95725.944 | 92.35 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3297888 | 8.97401 | 72380.269 | 97.65 |
| ^3A2 | 2 | 0.3340630 | 9.09032 | 73318.363 | 97.51 |
| ^3A2 | 3 | 0.4332666 | 11.78978 | 95091.034 | 97.43 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.8498718475
2 ^1A1 -106.7692368307
3 ^1A1 -106.7597614461
1 ^3A1 -106.8512136228
2 ^3A1 -106.7789287995
3 ^3A1 -106.7626926138
1 ^1B1 -106.8385726492
2 ^1B1 -106.7783817063
3 ^1B1 -106.7477854638
1 ^3B1 -106.8405888335
2 ^3B1 -106.7802860590
3 ^3B1 -106.7515599311
1 ^1B2 -106.8385726492
2 ^1B2 -106.7783817063
3 ^1B2 -106.7477854638
1 ^3B2 -106.8405888335
2 ^3B2 -106.7802860590
3 ^3B2 -106.7515599311
1 ^1A2 -106.7692361802
2 ^1A2 -106.7676309370
3 ^1A2 -106.6660549371
1 ^3A2 -106.7724256608
2 ^3A2 -106.7681513889
3 ^3A2 -106.6689478029
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1023.518 138.329
Date and time (Linux) : Wed Oct 9 16:43:17 2019
Host name : nazare070.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 17 minutes 4 seconds
Total wall time used in DALTON: 2 minutes 18 seconds
Date and time (Linux) : Wed Oct 9 16:43:17 2019
Host name : nazare070.cluster
Reference in New Issue Copy Permalink