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BSE-PES/Data/diatomics/LIF/DZ-FC/lif_lif-19.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 16:44:35 2019
Host name : nazare064.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIF/DZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 1.900
*******************************************************************
*********** 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 0.51242410 Isotope 1
3 : 0.00000000 0.00000000 -1.38757590 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 -1.3875759041
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.5124240959
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 : 1.005437 0.000000
Max interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr)
between atoms 2 and 1, "F " and "Li ".
Min YX interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F Li 1.005437
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 5.179675 0.000000 1.000000 0.000000
IC 5.179675 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 97569.64 MHz ( 3.254573 cm-1)
@ Nuclear repulsion energy : 14.210526315789 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 0.44908915 1.14147069 3.80753638
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 28697 ( 26.5% )
HERMIT - Megabytes written: 0.330
Total CPU time used in HERMIT: 0.09 seconds
Total wall time used in HERMIT: 0.04 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
-26.383668 -2.703704 -1.484247 -0.632788 -0.179869
-0.104924
Huckel EWMO eigenvalues for symmetry : 2
-0.742387 -0.117613
Huckel EWMO eigenvalues for symmetry : 3
-0.742387 -0.117613
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 16:44:35 2019
Host name : nazare064.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 12
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 30 | 16 6 6 2
@ Number of basis functions 30 | 16 6 6 2
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 6 | 4 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 12 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -106.459179628 1.55D+00 -1.06D+02 4 1 1 0
Virial theorem: -V/T = 1.959167
@ MULPOP Li 0.60; F -0.60;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -106.556742997 5.58D-01 -9.76D-02 4 1 1 0
Virial theorem: -V/T = 1.985279
@ MULPOP Li 0.55; F -0.55;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -106.574197562 1.58D-01 -1.75D-02 4 1 1 0
Virial theorem: -V/T = 1.976614
@ MULPOP Li 0.62; F -0.62;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -106.577788744 5.02D-02 -3.59D-03 4 1 1 0
Virial theorem: -V/T = 1.978707
@ MULPOP Li 0.61; F -0.61;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -106.578402437 1.17D-02 -6.14D-04 4 1 1 0
Virial theorem: -V/T = 1.978570
@ MULPOP Li 0.61; F -0.61;
-----------------------------------------------------------------------------
@ 6 -106.578443412 2.59D-03 -4.10D-05 4 1 1 0
Virial theorem: -V/T = 1.978546
@ MULPOP Li 0.61; F -0.61;
-----------------------------------------------------------------------------
@ 7 -106.578444582 5.81D-04 -1.17D-06 4 1 1 0
Virial theorem: -V/T = 1.978580
@ MULPOP Li 0.61; F -0.61;
-----------------------------------------------------------------------------
@ 8 -106.578444633 7.76D-05 -5.13D-08 4 1 1 0
Virial theorem: -V/T = 1.978576
@ MULPOP Li 0.61; F -0.61;
-----------------------------------------------------------------------------
@ 9 -106.578444634 8.19D-06 -1.38D-09 4 1 1 0
Virial theorem: -V/T = 1.978576
@ MULPOP Li 0.61; F -0.61;
-----------------------------------------------------------------------------
@ 10 -106.578444634 1.85D-06 -9.24D-12 4 1 1 0
Virial theorem: -V/T = 1.978576
@ MULPOP Li 0.61; F -0.61;
-----------------------------------------------------------------------------
@ 11 -106.578444634 4.60D-07 -5.40D-13 4 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -106.578444634236 4.60D-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 -26.11269704 -2.48231661 -1.39637902 -0.49279104 0.01257616
0.08218569 0.15468715 0.33320606 0.37918470 0.50201558
0.78741574 1.96267350 2.46793980 4.08082202 4.14948960
8.30716800
2 B1 -0.55634647 0.05442431 0.23906974 0.44756626 1.84375228
4.02037571
3 B2 -0.55634647 0.05442431 0.23906974 0.44756626 1.84375228
4.02037571
4 A2 0.37918470 4.08082202
E(LUMO) : 0.01257616 au (symmetry 1)
- E(HOMO) : -0.49279104 au (symmetry 1)
------------------------------------------
gap : 0.50536720 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.035 0.009
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -106.578444634236
@ Nuclear repulsion: 14.210526315789
@ Electronic energy: -120.788970950025
@ Final gradient norm: 0.000000459545
Date and time (Linux) : Wed Oct 9 16:44:35 2019
Host name : nazare064.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 0.0007 0.9360 0.3845 -0.4780 0.1368 -0.2158 0.1880
2 Li :s 0.0018 -0.0116 0.0853 -0.3396 0.0427 -0.2952 0.8087
3 Li :s -0.0002 -0.0032 0.0108 -0.0893 -0.9416 0.6479 -1.4624
4 Li :pz 0.0006 0.0002 -0.0568 0.0931 0.0741 -0.3867 -0.7723
5 Li :pz -0.0002 -0.0001 0.0164 -0.0774 0.5219 1.0253 0.3883
6 Li :dxx -0.0003 0.0024 -0.0261 0.0940 0.0251 0.0748 0.1772
7 Li :dyy -0.0003 0.0024 -0.0261 0.0940 0.0251 0.0748 0.1772
8 Li :dzz -0.0002 0.0034 -0.0340 0.0646 0.0112 -0.0443 0.2497
9 F :s 1.0008 -0.0043 0.0069 0.0083 -0.0067 -0.0089 -0.0190
10 F :s 0.0058 0.1838 -0.9448 0.0355 0.0112 -0.0974 -0.0509
11 F :s -0.0032 -0.0409 -0.0331 -0.0063 0.0803 0.1124 0.2342
12 F :pz -0.0005 -0.1160 0.0329 -1.0298 0.0508 -0.1090 0.0319
13 F :pz 0.0005 0.0362 0.0157 -0.0300 -0.0270 -0.0190 -0.1671
16 F :dzz -0.0006 0.0085 -0.0059 0.0125 0.0012 -0.0030 -0.0034
Orbital 8 9 10 11 12 13 14
1 Li :s 0.4020 0.0000 0.4509 -1.6100 0.9086 -1.4225 0.0000
2 Li :s 0.7929 0.0000 1.0037 -5.3192 1.6996 -2.9233 -0.0000
3 Li :s -0.6915 0.0000 -0.5719 -0.0967 -0.0937 0.4178 0.0000
4 Li :pz 0.7956 0.0000 1.3514 -0.5304 -0.3833 -0.9943 -0.0000
5 Li :pz -0.4563 -0.0000 -0.4652 0.2235 0.0276 0.3331 0.0000
6 Li :dxx 0.2530 -0.4996 -0.2422 1.3438 -0.2842 0.5209 0.0371
7 Li :dyy 0.2530 0.4996 -0.2422 1.3438 -0.2842 0.5209 -0.0371
8 Li :dzz -0.3371 -0.0000 0.6780 1.2332 -0.7143 0.2919 0.0000
9 F :s -0.0085 0.0000 0.0598 -0.0185 -0.0910 -0.7516 0.0000
10 F :s -0.2021 -0.0000 -0.1146 0.0597 -0.4026 -3.0260 0.0000
11 F :s -0.1119 -0.0000 -1.2607 0.7903 0.6246 4.9640 -0.0000
12 F :pz 0.1728 -0.0000 -0.1320 -0.1015 -1.3522 0.1662 -0.0000
13 F :pz 0.0921 0.0000 -0.1850 -0.2952 2.2124 -0.5236 0.0000
14 F :dxx 0.0003 -0.0055 0.0199 -0.0066 -0.0419 -0.1272 -0.5010
15 F :dyy 0.0003 0.0055 0.0199 -0.0066 -0.0419 -0.1272 0.5010
16 F :dzz -0.0062 0.0000 0.0196 0.0045 0.0174 -0.1891 -0.0000
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 Li :px -0.1629 0.1456 1.2331 0.7601 -0.6626 0.1262
2 Li :px 0.0384 -1.0785 -0.6956 -0.2832 0.2128 -0.0653
3 Li :dxz -0.0308 0.0926 -0.3422 1.1319 -0.4743 0.0188
4 F :px -0.8938 0.0916 -0.2227 -0.2868 -1.4193 0.0697
5 F :px -0.0489 -0.0266 -0.0910 -0.4798 2.1492 -0.1079
6 F :dxz 0.0206 -0.0011 -0.0026 0.0077 0.0180 1.0022
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 Li :py -0.1629 0.1456 1.2331 0.7601 -0.6626 0.1262
2 Li :py 0.0384 -1.0785 -0.6956 -0.2832 0.2128 -0.0653
3 Li :dyz -0.0308 0.0926 -0.3422 1.1319 -0.4743 0.0188
4 F :py -0.8938 0.0916 -0.2227 -0.2868 -1.4193 0.0697
5 F :py -0.0489 -0.0266 -0.0910 -0.4798 2.1492 -0.1079
6 F :dyz 0.0206 -0.0011 -0.0026 0.0077 0.0180 1.0022
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2
1 Li :dxy -0.9992 -0.0741
2 F :dxy -0.0110 1.0019
Total CPU time used in SIRIUS : 0.06 seconds
Total wall time used in SIRIUS : 0.02 seconds
Date and time (Linux) : Wed Oct 9 16:44:35 2019
Host name : nazare064.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.1127
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -2.4823
In total frozen-core per symmetry-class: 2 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 34
Number of t2 amplitudes : 1300
Total number of amplitudes in ccsd : 1334
Iter. 1: Coupled cluster MP2 energy : -106.7784535350023560
Iter. 1: Coupled cluster CC2 energy : -106.7782065051516298
Iter. 2: Coupled cluster CC2 energy : -106.7811866411046253
Iter. 3: Coupled cluster CC2 energy : -106.7822267622275376
Iter. 4: Coupled cluster CC2 energy : -106.7823628361463051
Iter. 5: Coupled cluster CC2 energy : -106.7823817946719913
Iter. 6: Coupled cluster CC2 energy : -106.7824202140158718
Iter. 7: Coupled cluster CC2 energy : -106.7824300211426163
Iter. 8: Coupled cluster CC2 energy : -106.7824274893002183
Iter. 9: Coupled cluster CC2 energy : -106.7824271046359570
Iter. 10: Coupled cluster CC2 energy : -106.7824272073790439
Iter. 11: Coupled cluster CC2 energy : -106.7824269277101763
Iter. 12: Coupled cluster CC2 energy : -106.7824268567670316
Iter. 13: Coupled cluster CC2 energy : -106.7824268611459928
CC2 energy converged to within 0.10D-07 is -106.782426861146
Final 2-norm of the CC vector function: 1.51891049D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.5784446342
Total MP2 energy: -106.7784535350
Total CC2 energy: -106.7824268611
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1334
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 30
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1741341133 4.7384302622
2 0.2650686302 7.2128843381
3 0.3258631164 8.8671864604
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.608292747805308
@@ 1 2 -106.517358230955949
@@ 1 3 -106.456563744737437
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8845 %
Double Excitation Contribution : 8.1155 %
||T1||/||T2|| : 3.3648
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.862565 |
| 1 1 | 2 2 | 14 | | -0.287338 |
| 1 1 | 3 2 | 15 | | -0.282133 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 13 13 | 91 | -0.062424 |
| 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.093391 |
| 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.074535 |
| 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | 0.062706 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | 0.085916 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.078471 |
| 2 1 2 1 | 4 1 1 2 | 28 13 | 391 | 0.057465 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | 0.085916 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.078471 |
| 3 1 3 1 | 4 1 1 2 | 33 13 | 541 | 0.057465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.191713
Printed all double excitations greater than 0.056975
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2129 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4140 %
Double Excitation Contribution : 7.5860 %
||T1||/||T2|| : 3.4903
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.242197 |
| 1 1 | 2 2 | 14 | | 0.894701 |
| 1 1 | 3 2 | 15 | | -0.192602 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 2 2 | 14 14 | 105 | 0.088944 |
| 1 1 1 1 | 4 2 2 2 | 16 14 | 134 | -0.067687 |
| 1 1 1 1 | 8 2 2 2 | 20 14 | 204 | 0.065130 |
| 2 1 2 1 | 2 2 1 2 | 26 14 | 339 | 0.077724 |
| 2 1 2 1 | 3 2 1 2 | 27 14 | 365 | 0.083747 |
| 2 1 2 1 | 4 2 1 2 | 28 14 | 392 | 0.060142 |
| 3 1 3 1 | 2 2 1 2 | 31 14 | 479 | 0.077724 |
| 3 1 3 1 | 3 2 1 2 | 32 14 | 510 | 0.083748 |
| 3 1 3 1 | 4 2 1 2 | 33 14 | 542 | 0.060142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.192264
Printed all double excitations greater than 0.055085
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4250 %
Double Excitation Contribution : 8.5750 %
||T1||/||T2|| : 3.2652
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.323233 |
| 1 1 | 3 2 | 15 | | 0.890235 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | -0.069043 |
| 1 1 1 1 | 3 2 2 2 | 15 14 | 119 | 0.087717 |
| 1 1 1 1 | 4 3 2 2 | 16 15 | 135 | -0.081111 |
| 1 1 1 1 | 8 3 2 2 | 20 15 | 205 | 0.066467 |
| 2 1 2 1 | 2 3 1 2 | 26 15 | 340 | 0.089105 |
| 2 1 2 1 | 3 3 1 2 | 27 15 | 366 | 0.081839 |
| 2 1 2 1 | 4 3 1 2 | 28 15 | 393 | 0.059710 |
| 3 1 3 1 | 2 3 1 2 | 31 15 | 480 | 0.089104 |
| 3 1 3 1 | 3 3 1 2 | 32 15 | 511 | 0.081840 |
| 3 1 3 1 | 4 3 1 2 | 33 15 | 543 | 0.059710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.191233
Printed all double excitations greater than 0.058566
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2634
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 30
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1742158549 4.7406545643
2 0.2624832641 7.1425329490
3 0.3248571045 8.8398114833
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.608211006204016
@@ 1 2 -106.519943597011505
@@ 1 3 -106.457569756666828
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7407 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1717 %
Double Excitation Contribution (+/-): 0.9798 % / 1.8485 %
||T1||/||T2|| : 5.8614
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.880510 |
| 1 1 | 2 2 | 14 | | -0.314693 |
| 1 1 | 3 2 | 15 | | -0.286813 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.037618 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | 0.037670 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | 0.044275 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | 0.036208 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.040055 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | 0.037670 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | 0.044275 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | 0.036208 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.040055 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.197151
Printed all double excitations greater than 0.033635
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0963 %
Double Excitation Contribution (+/-): 1.0077 % / 1.8961 %
||T1||/||T2|| : 5.7826
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.260863 |
| 1 1 | 2 2 | 14 | | 0.907627 |
| 1 1 | 3 2 | 15 | | -0.209826 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.043533 |
| 1 1 1 1 | 4 2 2 2 | 16 14 | (-) 134 | -0.039645 |
| 1 1 1 1 | 8 2 2 2 | 20 14 | (-) 204 | 0.034566 |
| 2 1 2 1 | 2 2 1 2 | 26 14 | (+) 339 | 0.035909 |
| 2 1 2 1 | 2 2 1 2 | 26 14 | (-) 339 | 0.039495 |
| 2 1 2 1 | 3 2 1 2 | 27 14 | (+) 365 | 0.037247 |
| 2 1 2 1 | 3 2 1 2 | 27 14 | (-) 365 | 0.042374 |
| 3 1 3 1 | 2 2 1 2 | 31 14 | (+) 479 | 0.035909 |
| 3 1 3 1 | 2 2 1 2 | 31 14 | (-) 479 | 0.039495 |
| 3 1 3 1 | 3 2 1 2 | 32 14 | (+) 510 | 0.037247 |
| 3 1 3 1 | 3 2 1 2 | 32 14 | (-) 510 | 0.042374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.197075
Printed all double excitations greater than 0.034081
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6867 %
Double Excitation Contribution (+/-): 1.1358 % / 2.1774 %
||T1||/||T2|| : 5.4020
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.334891 |
| 1 1 | 3 2 | 15 | | 0.909175 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 2 2 | 15 14 | (-) 119 | -0.040690 |
| 1 1 1 1 | 4 3 2 2 | 16 15 | (-) 135 | -0.037757 |
| 2 1 2 1 | 2 3 1 2 | 26 15 | (+) 340 | 0.040086 |
| 2 1 2 1 | 2 3 1 2 | 26 15 | (-) 340 | 0.045589 |
| 2 1 2 1 | 3 3 1 2 | 27 15 | (+) 366 | 0.038237 |
| 2 1 2 1 | 3 3 1 2 | 27 15 | (-) 366 | 0.041650 |
| 3 1 3 1 | 2 3 1 2 | 31 15 | (+) 480 | 0.040086 |
| 3 1 3 1 | 2 3 1 2 | 31 15 | (-) 480 | 0.045589 |
| 3 1 3 1 | 3 3 1 2 | 32 15 | (+) 511 | 0.038237 |
| 3 1 3 1 | 3 3 1 2 | 32 15 | (-) 511 | 0.041650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.196659
Printed all double excitations greater than 0.036405
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1176
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 12
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2517274092 6.8498512477
2 0.2835463800 7.7156894877
3 0.3644598227 9.9174562644
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.530699451955812
@@ 2 2 -106.498880481137974
@@ 2 3 -106.417967038454378
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8499 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8145 %
Double Excitation Contribution : 8.1855 %
||T1||/||T2|| : 3.3491
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.918058 |
| 2 1 | 2 2 | 7 | | -0.258682 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.089984 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.088532 |
| 2 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.061486 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.087718 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.087023 |
| 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | -0.067699 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.093812 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.077921 |
| 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | 0.067792 |
| 1 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.061422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.191640
Printed all double excitations greater than 0.057221
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7157 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7716 %
Double Excitation Contribution : 7.2284 %
||T1||/||T2|| : 3.5825
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | 0.867160 |
| 1 2 | 2 1 | 12 | | -0.302808 |
| 1 2 | 3 1 | 13 | | -0.267616 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | 0.100164 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | 0.083395 |
| 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.055244 |
| 1 1 2 1 | 7 3 1 2 | 17 15 | 353 | -0.057883 |
| 1 1 2 1 | 8 3 1 2 | 18 15 | 354 | 0.066138 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | -0.061820 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | 0.082750 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | 0.072156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.192636
Printed all double excitations greater than 0.053772
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6601 %
Double Excitation Contribution : 7.3399 %
||T1||/||T2|| : 3.5530
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.247298 |
| 2 1 | 2 2 | 7 | | 0.922374 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 10 1 1 | 1 10 | 217 | -0.059289 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 218 | 0.074428 |
| 2 1 1 1 | 4 10 1 1 | 4 10 | 220 | -0.071572 |
| 2 1 1 1 | 3 10 2 1 | 8 10 | 224 | 0.063149 |
| 1 1 2 1 | 4 10 1 1 | 14 10 | 230 | 0.094087 |
| 1 1 2 1 | 5 10 1 1 | 15 10 | 231 | 0.077629 |
| 1 1 2 1 | 6 10 1 1 | 16 10 | 232 | 0.057349 |
| 1 1 2 1 | 9 10 1 1 | 19 10 | 235 | 0.083588 |
| 1 1 2 1 | 10 10 1 1 | 20 10 | 236 | 0.076158 |
| 1 1 2 1 | 11 10 1 1 | 21 10 | 237 | 0.056977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.192520
Printed all double excitations greater than 0.054185
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2328
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 12
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2506993960 6.8218775854
2 0.2819599168 7.6725196269
3 0.3614179157 9.8346817658
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.531727465158198
@@ 2 2 -106.500466944382552
@@ 2 3 -106.421008945398981
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9596 %
Double Excitation Contribution (+/-): 0.9761 % / 2.0643 %
||T1||/||T2|| : 5.6471
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.936529 |
| 2 1 | 2 2 | 7 | | -0.282888 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 1 1 | 4 9 | (+) 196 | 0.036568 |
| 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | -0.044924 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | 0.040690 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.044787 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | 0.040729 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | -0.044656 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.040322 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.044297 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.045575 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | 0.040080 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.196936
Printed all double excitations greater than 0.034874
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5801 %
Double Excitation Contribution (+/-): 0.7332 % / 1.6868 %
||T1||/||T2|| : 6.3501
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | 0.877758 |
| 1 2 | 2 1 | 12 | | -0.332433 |
| 1 2 | 3 1 | 13 | | -0.270657 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | -0.044660 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | -0.041524 |
| 1 1 2 1 | 8 3 1 2 | 18 15 | (-) 354 | -0.032004 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | (-) 356 | 0.031484 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (+) 371 | 0.035846 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | -0.041719 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | 0.033400 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | -0.036432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.197565
Printed all double excitations greater than 0.031112
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2905 %
Double Excitation Contribution (+/-): 0.8654 % / 1.8441 %
||T1||/||T2|| : 5.9923
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.272244 |
| 2 1 | 2 2 | 7 | | 0.940720 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 1 1 | 4 9 | (+) 196 | 0.033216 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.037766 |
| 2 1 1 1 | 4 10 1 1 | 4 10 | (-) 220 | 0.035243 |
| 1 1 2 1 | 4 10 1 1 | 14 10 | (-) 230 | -0.040613 |
| 1 1 2 1 | 5 10 1 1 | 15 10 | (+) 231 | 0.035961 |
| 1 1 2 1 | 5 10 1 1 | 15 10 | (-) 231 | -0.038874 |
| 1 1 2 1 | 9 10 1 1 | 19 10 | (+) 235 | 0.037986 |
| 1 1 2 1 | 9 10 1 1 | 19 10 | (-) 235 | -0.042378 |
| 1 1 2 1 | 10 10 1 1 | 20 10 | (+) 236 | 0.035014 |
| 1 1 2 1 | 10 10 1 1 | 20 10 | (-) 236 | -0.038657 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.197272
Printed all double excitations greater than 0.032921
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1176
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2517274092 6.8498512477
2 0.2835463800 7.7156894877
3 0.3644598227 9.9174562644
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.530699451955826
@@ 3 2 -106.498880481137959
@@ 3 3 -106.417967038454378
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8499 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8145 %
Double Excitation Contribution : 8.1855 %
||T1||/||T2|| : 3.3491
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.918058 |
| 3 1 | 2 2 | 7 | | -0.258682 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.087718 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.087023 |
| 3 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.061422 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.089984 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.088532 |
| 4 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.061486 |
| 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | -0.067699 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.093812 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.077921 |
| 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | 0.067792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.191640
Printed all double excitations greater than 0.057221
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7157 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7716 %
Double Excitation Contribution : 7.2284 %
||T1||/||T2|| : 3.5825
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | 0.867160 |
| 1 3 | 2 1 | 14 | | -0.302808 |
| 1 3 | 3 1 | 15 | | -0.267616 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | 0.082750 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | 0.072156 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | 0.100164 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | 0.083395 |
| 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.055244 |
| 1 1 3 1 | 1 6 1 2 | 13 18 | 421 | -0.057883 |
| 1 1 3 1 | 2 6 1 2 | 14 18 | 422 | 0.066138 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | -0.061820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.192636
Printed all double excitations greater than 0.053772
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6601 %
Double Excitation Contribution : 7.3399 %
||T1||/||T2|| : 3.5530
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.247298 |
| 3 1 | 2 2 | 7 | | 0.922374 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 10 1 1 | 1 10 | 217 | -0.059289 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 218 | 0.074428 |
| 3 1 1 1 | 4 10 1 1 | 4 10 | 220 | -0.071572 |
| 3 1 1 1 | 3 10 2 1 | 8 10 | 224 | 0.063149 |
| 1 1 3 1 | 2 10 1 1 | 14 10 | 230 | 0.083588 |
| 1 1 3 1 | 3 10 1 1 | 15 10 | 231 | 0.076158 |
| 1 1 3 1 | 4 10 1 1 | 16 10 | 232 | 0.056977 |
| 1 1 3 1 | 7 10 1 1 | 19 10 | 235 | 0.094087 |
| 1 1 3 1 | 8 10 1 1 | 20 10 | 236 | 0.077629 |
| 1 1 3 1 | 9 10 1 1 | 21 10 | 237 | 0.057349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.192520
Printed all double excitations greater than 0.054185
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2328
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2506993960 6.8218775854
2 0.2819599168 7.6725196269
3 0.3614179157 9.8346817658
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.531727465158198
@@ 3 2 -106.500466944382552
@@ 3 3 -106.421008945398981
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9596 %
Double Excitation Contribution (+/-): 0.9761 % / 2.0643 %
||T1||/||T2|| : 5.6471
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.936529 |
| 3 1 | 2 2 | 7 | | -0.282888 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | -0.044656 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.044297 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | 0.036568 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | -0.044924 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.040690 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.044787 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.045575 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | 0.040080 |
| 3 2 2 1 | 1 3 1 2 | 5 8 | (+) 919 | -0.040729 |
| 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | -0.040322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.196936
Printed all double excitations greater than 0.034874
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5801 %
Double Excitation Contribution (+/-): 0.7332 % / 1.6868 %
||T1||/||T2|| : 6.3501
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | 0.877758 |
| 1 3 | 2 1 | 14 | | -0.332433 |
| 1 3 | 3 1 | 15 | | -0.270657 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | -0.041719 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | -0.036432 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | -0.044660 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | -0.041524 |
| 1 1 3 1 | 2 6 1 2 | 14 18 | (-) 422 | -0.032004 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | (-) 424 | 0.031484 |
| 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | -0.033400 |
| 2 1 3 2 | 4 8 1 1 | 13 18 | (+) 1067 | -0.035846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.197565
Printed all double excitations greater than 0.031112
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2905 %
Double Excitation Contribution (+/-): 0.8654 % / 1.8441 %
||T1||/||T2|| : 5.9923
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.272244 |
| 3 1 | 2 2 | 7 | | 0.940720 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | 0.033216 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.037766 |
| 3 1 1 1 | 4 10 1 1 | 4 10 | (-) 220 | 0.035243 |
| 1 1 3 1 | 2 10 1 1 | 14 10 | (-) 230 | -0.042378 |
| 1 1 3 1 | 3 10 1 1 | 15 10 | (-) 231 | -0.038657 |
| 1 1 3 1 | 7 10 1 1 | 19 10 | (-) 235 | -0.040613 |
| 1 1 3 1 | 8 10 1 1 | 20 10 | (+) 236 | 0.035961 |
| 1 1 3 1 | 8 10 1 1 | 20 10 | (-) 236 | -0.038874 |
| 4 2 1 1 | 1 5 1 2 | 1 10 | (+) 943 | -0.037986 |
| 4 2 1 1 | 2 5 1 2 | 2 10 | (+) 944 | -0.035014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.197272
Printed all double excitations greater than 0.032921
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1066
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 11
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3582034080 9.7472105604
2 0.3596684743 9.7870770419
3 0.4727054404 12.8629693570
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.424223453144918
@@ 4 2 -106.422758386862924
@@ 4 3 -106.309721420741781
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7936 %
Double Excitation Contribution : 7.2064 %
||T1||/||T2|| : 3.5884
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | 0.652311 |
| 3 2 | 1 1 | 5 | | 0.652013 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | 0.068436 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.064905 |
| 2 1 3 1 | 1 11 1 1 | 10 11 | 726 | 0.054239 |
| 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | 0.060456 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.057557 |
| 2 1 3 1 | 3 11 1 2 | 12 23 | 896 | 0.054259 |
| 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | 0.060485 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.057585 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.068468 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.064936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9425
Printed all single excitations greater than 0.192659
Printed all double excitations greater than 0.053689
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0014 %
Double Excitation Contribution : 6.9986 %
||T1||/||T2|| : 3.6454
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | 0.653433 |
| 3 2 | 1 1 | 5 | | -0.653277 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.067524 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.064759 |
| 2 1 3 1 | 1 11 1 1 | 10 11 | 726 | -0.054444 |
| 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | -0.060237 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.057673 |
| 2 1 3 1 | 3 11 1 2 | 12 23 | 896 | 0.054457 |
| 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | 0.060257 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.057683 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.067547 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.064771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9440
Printed all single excitations greater than 0.192874
Printed all double excitations greater than 0.052910
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4611 %
Double Excitation Contribution : 6.5389 %
||T1||/||T2|| : 3.7806
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 11 | | 0.652412 |
| 3 2 | 2 1 | 6 | | 0.652510 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 15 | 773 | 0.056613 |
| 3 1 2 1 | 1 3 1 2 | 5 15 | 777 | 0.063986 |
| 2 1 3 1 | 5 2 1 2 | 14 14 | 772 | 0.069851 |
| 4 2 1 2 | 2 3 1 1 | 2 27 | 942 | 0.063977 |
| 3 2 2 2 | 3 3 1 1 | 7 27 | 947 | 0.069842 |
| 3 2 2 2 | 4 3 1 1 | 8 27 | 948 | 0.056605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9358
Printed all single excitations greater than 0.193351
Printed all double excitations greater than 0.051142
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2118
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 11
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3559543044 9.6860093380
2 0.3592359093 9.7753063510
3 0.4678668704 12.7313051707
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.426472556752273
@@ 4 2 -106.423190951808493
@@ 4 3 -106.314559990703131
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4443 %
Double Excitation Contribution (+/-): 0.8145 % / 1.7412 %
||T1||/||T2|| : 6.1749
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | 0.660686 |
| 2 3 | 2 1 | 11 | | -0.208663 |
| 3 2 | 1 1 | 5 | | 0.660366 |
| 3 2 | 2 1 | 6 | | -0.208555 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | -0.033716 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.032523 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | -0.033736 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.032536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.197428
Printed all double excitations greater than 0.031973
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3147 %
Double Excitation Contribution (+/-): 0.8492 % / 1.8360 %
||T1||/||T2|| : 6.0200
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | -0.667168 |
| 3 2 | 1 1 | 5 | | 0.667497 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | -0.034852 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.033216 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | 0.034837 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.033201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9462
Printed all single excitations greater than 0.197296
Printed all double excitations greater than 0.032774
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7313 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7313 %
Double Excitation Contribution (+/-): 0.7131 % / 1.5556 %
||T1||/||T2|| : 6.5634
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | 0.204212 |
| 2 3 | 2 1 | 11 | | 0.658130 |
| 3 2 | 1 1 | 5 | | 0.204274 |
| 3 2 | 2 1 | 6 | | 0.658318 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 5 2 2 1 | 10 2 | (-) 34 | 0.007102 |
| 3 2 1 1 | 2 5 1 2 | 2 10 | (-) 218 | -0.007100 |
| 1 2 3 1 | 8 2 1 1 | 20 2 | (-) 44 | -0.006291 |
| 1 2 3 1 | 12 2 1 1 | 24 2 | (-) 48 | 0.007025 |
| 3 1 1 2 | 2 2 1 1 | 2 12 | (-) 266 | -0.007024 |
| 3 1 1 2 | 2 12 1 1 | 2 22 | (-) 506 | -0.006289 |
| 4 1 1 1 | 2 12 1 1 | 2 12 | (+) 732 | 0.006750 |
| 4 1 1 1 | 2 12 1 1 | 2 12 | (-) 732 | -0.007071 |
| 4 1 1 1 | 1 1 1 2 | 1 13 | (-) 745 | -0.006968 |
| 4 1 1 1 | 1 2 1 2 | 1 14 | (+) 759 | -0.015186 |
| 4 1 1 1 | 1 2 1 2 | 1 14 | (-) 759 | 0.017024 |
| 4 1 1 1 | 2 2 1 2 | 2 14 | (+) 760 | 0.019360 |
| 4 1 1 1 | 2 2 1 2 | 2 14 | (-) 760 | -0.021274 |
| 4 1 1 1 | 2 2 2 2 | 4 14 | (+) 762 | -0.018272 |
| 4 1 1 1 | 2 2 2 2 | 4 14 | (-) 762 | 0.020101 |
| 4 1 1 1 | 1 3 1 2 | 1 15 | (-) 773 | -0.028108 |
| 4 1 1 1 | 2 3 1 2 | 2 15 | (-) 774 | -0.019326 |
| 4 1 1 1 | 2 3 2 2 | 4 15 | (-) 776 | 0.015058 |
| 4 1 1 1 | 2 12 2 2 | 4 24 | (+) 902 | 0.006747 |
| 4 1 1 1 | 2 12 2 2 | 4 24 | (-) 902 | -0.007068 |
| 3 1 2 1 | 5 11 1 1 | 9 11 | (+) 725 | -0.007189 |
| 3 1 2 1 | 5 11 1 1 | 9 11 | (-) 725 | 0.007387 |
| 3 1 2 1 | 3 12 1 1 | 7 12 | (-) 737 | 0.007016 |
| 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | -0.013358 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.012475 |
| 3 1 2 1 | 2 1 1 2 | 6 13 | (+) 750 | 0.007806 |
| 3 1 2 1 | 2 1 1 2 | 6 13 | (-) 750 | -0.008156 |
| 3 1 2 1 | 4 1 1 2 | 8 13 | (+) 752 | 0.009175 |
| 3 1 2 1 | 4 1 1 2 | 8 13 | (-) 752 | -0.010510 |
| 3 1 2 1 | 2 2 1 2 | 6 14 | (+) 764 | 0.011016 |
| 3 1 2 1 | 2 2 1 2 | 6 14 | (-) 764 | -0.011322 |
| 3 1 2 1 | 4 2 1 2 | 8 14 | (+) 766 | 0.016355 |
| 3 1 2 1 | 4 2 1 2 | 8 14 | (-) 766 | -0.017257 |
| 3 1 2 1 | 1 3 1 2 | 5 15 | (-) 777 | -0.026374 |
| 3 1 2 1 | 2 3 1 2 | 6 15 | (+) 778 | 0.022530 |
| 3 1 2 1 | 2 3 1 2 | 6 15 | (-) 778 | -0.024525 |
| 3 1 2 1 | 3 3 1 2 | 7 15 | (+) 779 | 0.017833 |
| 3 1 2 1 | 3 3 1 2 | 7 15 | (-) 779 | -0.017446 |
| 3 1 2 1 | 5 12 1 2 | 9 24 | (-) 907 | 0.006162 |
| 2 1 3 1 | 1 11 1 1 | 10 11 | (+) 726 | 0.011091 |
| 2 1 3 1 | 1 11 1 1 | 10 11 | (-) 726 | -0.011952 |
| 2 1 3 1 | 3 11 1 1 | 12 11 | (+) 728 | -0.007972 |
| 2 1 3 1 | 3 11 1 1 | 12 11 | (-) 728 | 0.008929 |
| 2 1 3 1 | 1 12 1 1 | 10 12 | (-) 740 | -0.007546 |
| 2 1 3 1 | 3 12 1 1 | 12 12 | (-) 742 | 0.006159 |
| 2 1 3 1 | 4 12 1 1 | 13 12 | (+) 743 | 0.022679 |
| 2 1 3 1 | 4 12 1 1 | 13 12 | (-) 743 | -0.011613 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | (+) 744 | 0.010416 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | -0.011159 |
| 2 1 3 1 | 2 1 1 2 | 11 13 | (+) 755 | 0.008447 |
| 2 1 3 1 | 2 1 1 2 | 11 13 | (-) 755 | -0.009017 |
| 2 1 3 1 | 4 2 1 2 | 13 14 | (-) 771 | 0.016945 |
| 2 1 3 1 | 5 2 1 2 | 14 14 | (-) 772 | -0.029351 |
| 2 1 3 1 | 2 11 1 2 | 11 23 | (+) 895 | -0.007176 |
| 2 1 3 1 | 2 11 1 2 | 11 23 | (-) 895 | 0.007372 |
| 2 1 3 1 | 3 11 1 2 | 12 23 | (+) 896 | 0.011092 |
| 2 1 3 1 | 3 11 1 2 | 12 23 | (-) 896 | -0.011954 |
| 2 1 3 1 | 5 11 1 2 | 14 23 | (+) 898 | -0.007969 |
| 2 1 3 1 | 5 11 1 2 | 14 23 | (-) 898 | 0.008925 |
| 2 1 3 1 | 1 12 1 2 | 10 24 | (-) 908 | -0.011610 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | -0.011154 |
| 2 1 3 1 | 3 12 1 2 | 12 24 | (-) 910 | -0.006966 |
| 2 1 3 1 | 5 12 1 2 | 14 24 | (-) 912 | 0.007019 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | -0.013356 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.012469 |
| 4 2 1 2 | 1 1 2 1 | 3 25 | (-) 915 | -0.007544 |
| 4 2 1 2 | 1 2 2 1 | 3 26 | (+) 929 | -0.015181 |
| 4 2 1 2 | 1 2 2 1 | 3 26 | (-) 929 | 0.017018 |
| 4 2 1 2 | 2 2 2 1 | 4 26 | (+) 930 | 0.019354 |
| 4 2 1 2 | 2 2 2 1 | 4 26 | (-) 930 | -0.021267 |
| 4 2 1 2 | 1 3 1 1 | 1 27 | (+) 941 | -0.022672 |
| 4 2 1 2 | 1 3 1 1 | 1 27 | (-) 941 | 0.015053 |
| 4 2 1 2 | 2 3 1 1 | 2 27 | (-) 942 | -0.026366 |
| 4 2 1 2 | 1 3 2 1 | 3 27 | (-) 943 | -0.024519 |
| 4 2 1 2 | 2 3 2 1 | 4 27 | (-) 944 | -0.017440 |
| 3 2 2 2 | 4 1 1 1 | 8 25 | (+) 920 | 0.007804 |
| 3 2 2 2 | 4 1 1 1 | 8 25 | (-) 920 | -0.008154 |
| 3 2 2 2 | 2 2 1 1 | 6 26 | (+) 932 | -0.018266 |
| 3 2 2 2 | 2 2 1 1 | 6 26 | (-) 932 | 0.020095 |
| 3 2 2 2 | 4 2 1 1 | 8 26 | (+) 934 | 0.011013 |
| 3 2 2 2 | 4 2 1 1 | 8 26 | (-) 934 | -0.011319 |
| 3 2 2 2 | 2 3 1 1 | 6 27 | (-) 946 | 0.016940 |
| 3 2 2 2 | 3 3 1 1 | 7 27 | (-) 947 | -0.029341 |
| 3 2 2 2 | 4 3 1 1 | 8 27 | (-) 948 | -0.028101 |
| 3 2 2 2 | 5 3 1 1 | 9 27 | (-) 949 | -0.019319 |
| 3 2 2 2 | 3 5 1 1 | 7 29 | (+) 975 | -0.010411 |
| 3 2 2 2 | 4 5 1 1 | 8 29 | (+) 976 | -0.022524 |
| 2 2 3 2 | 1 1 1 1 | 10 25 | (+) 922 | 0.009172 |
| 2 2 3 2 | 1 1 1 1 | 10 25 | (-) 922 | -0.010507 |
| 2 2 3 2 | 4 1 1 1 | 13 25 | (+) 925 | 0.008445 |
| 2 2 3 2 | 4 1 1 1 | 13 25 | (-) 925 | -0.009015 |
| 2 2 3 2 | 1 2 1 1 | 10 26 | (+) 936 | 0.016349 |
| 2 2 3 2 | 1 2 1 1 | 10 26 | (-) 936 | -0.017251 |
| 2 3 3 3 | 5 2 1 1 | 14 31 | (+) 1010 | -0.017826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.197718
Printed all double excitations greater than 0.006025
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 34
Number of t2 amplitudes : 1300
Total number of amplitudes in ccsd : 1334
Iter. 1: Coupled cluster RSTAR energy : -106.7824268611459928
Iter. 1: Coupled cluster CCSD energy : -106.7762004453198728
Iter. 2: Coupled cluster CCSD energy : -106.7781564544646216
Iter. 3: Coupled cluster CCSD energy : -106.7793542782797687
Iter. 4: Coupled cluster CCSD energy : -106.7792282988771149
Iter. 5: Coupled cluster CCSD energy : -106.7791662453697370
Iter. 6: Coupled cluster CCSD energy : -106.7791423401734221
Iter. 7: Coupled cluster CCSD energy : -106.7791328671268474
Iter. 8: Coupled cluster CCSD energy : -106.7791378082052915
Iter. 9: Coupled cluster CCSD energy : -106.7791400123228271
Iter. 10: Coupled cluster CCSD energy : -106.7791403296406116
Iter. 11: Coupled cluster CCSD energy : -106.7791407460166226
Iter. 12: Coupled cluster CCSD energy : -106.7791408560940170
Iter. 13: Coupled cluster CCSD energy : -106.7791408314405146
Iter. 14: Coupled cluster CCSD energy : -106.7791408051847526
Iter. 15: Coupled cluster CCSD energy : -106.7791407984310297
CCSD energy converged to within 0.10D-07 is -106.779140798431
Final 2-norm of the CC vector function: 1.58405995D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.5784446342
Total RSTAR energy: -106.7824268611
Total CCSD energy: -106.7791407984
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1334
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2129278751 5.7940622193
2 0.3058085124 8.3214729245
3 0.3719556450 10.1214279649
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.566212923296703
@@ 1 2 -106.473332286070388
@@ 1 3 -106.407185153441930
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2952 %
Double Excitation Contribution : 4.7048 %
||T1||/||T2|| : 4.5005
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.851568 |
| 1 1 | 2 2 | 14 | | -0.336204 |
| 1 1 | 3 2 | 15 | | -0.302254 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.050506 |
| 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | 0.057624 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | 0.056704 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.059205 |
| 2 1 2 1 | 4 1 1 2 | 28 13 | 391 | 0.050945 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | 0.056704 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.059205 |
| 3 1 3 1 | 4 1 1 2 | 33 13 | 541 | 0.050945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.195238
Printed all double excitations greater than 0.043381
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3215 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5239 %
Double Excitation Contribution : 4.4761 %
||T1||/||T2|| : 4.6196
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.283624 |
| 1 1 | 2 2 | 14 | | 0.877763 |
| 1 1 | 3 2 | 15 | | -0.250622 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 2 2 | 14 14 | 105 | 0.046104 |
| 1 1 1 1 | 6 2 2 2 | 18 14 | 167 | 0.047587 |
| 1 1 1 1 | 8 2 2 2 | 20 14 | 204 | 0.060964 |
| 2 1 2 1 | 2 2 1 2 | 26 14 | 339 | 0.051132 |
| 2 1 2 1 | 3 2 1 2 | 27 14 | 365 | 0.061118 |
| 2 1 2 1 | 4 2 1 2 | 28 14 | 392 | 0.052505 |
| 3 1 3 1 | 2 2 1 2 | 31 14 | 479 | 0.051132 |
| 3 1 3 1 | 3 2 1 2 | 32 14 | 510 | 0.061118 |
| 3 1 3 1 | 4 2 1 2 | 33 14 | 542 | 0.052505 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.195473
Printed all double excitations greater than 0.042314
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1214 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3635 %
Double Excitation Contribution : 4.6365 %
||T1||/||T2|| : 4.5352
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.375167 |
| 1 1 | 3 2 | 15 | | 0.885984 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 2 2 | 15 14 | 119 | 0.045013 |
| 1 1 1 1 | 4 3 2 2 | 16 15 | 135 | -0.047982 |
| 1 1 1 1 | 8 3 2 2 | 20 15 | 205 | 0.061025 |
| 2 1 2 1 | 2 3 1 2 | 26 15 | 340 | 0.059273 |
| 2 1 2 1 | 3 3 1 2 | 27 15 | 366 | 0.061669 |
| 2 1 2 1 | 4 3 1 2 | 28 15 | 393 | 0.052971 |
| 3 1 3 1 | 2 3 1 2 | 31 15 | 480 | 0.059273 |
| 3 1 3 1 | 3 3 1 2 | 32 15 | 511 | 0.061670 |
| 3 1 3 1 | 4 3 1 2 | 33 15 | 543 | 0.052971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.195308
Printed all double excitations greater than 0.043065
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2634
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2074369193 5.6446457091
2 0.2989403204 8.1345799132
3 0.3686376849 10.0311416778
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.571703879180504
@@ 1 2 -106.480200478069378
@@ 1 3 -106.410503113542475
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3821 %
Double Excitation Contribution (+/-): 0.4704 % / 1.1475 %
||T1||/||T2|| : 7.7979
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.853402 |
| 1 1 | 2 2 | 14 | | -0.377055 |
| 1 1 | 3 2 | 15 | | -0.302108 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 2 2 | 20 13 | (-) 203 | 0.028491 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | 0.029537 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.030122 |
| 2 1 2 1 | 4 1 1 2 | 28 13 | (-) 391 | 0.025707 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | 0.029537 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.030122 |
| 3 1 3 1 | 4 1 1 2 | 33 13 | (-) 541 | 0.025707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.198375
Printed all double excitations greater than 0.025439
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4238 %
Double Excitation Contribution (+/-): 0.4774 % / 1.0988 %
||T1||/||T2|| : 7.9021
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.305287 |
| 1 1 | 2 2 | 14 | | 0.870988 |
| 1 1 | 3 2 | 15 | | -0.294100 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 2 2 2 | 20 14 | (-) 204 | 0.030153 |
| 2 1 2 1 | 2 2 1 2 | 26 14 | (-) 339 | 0.025864 |
| 2 1 2 1 | 3 2 1 2 | 27 14 | (-) 365 | 0.031051 |
| 2 1 2 1 | 4 2 1 2 | 28 14 | (-) 392 | 0.026237 |
| 3 1 3 1 | 2 2 1 2 | 31 14 | (-) 479 | 0.025864 |
| 3 1 3 1 | 3 2 1 2 | 32 14 | (-) 510 | 0.031051 |
| 3 1 3 1 | 4 2 1 2 | 33 14 | (-) 542 | 0.026237 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.198418
Printed all double excitations greater than 0.025110
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3854 %
Double Excitation Contribution (+/-): 0.5149 % / 1.0997 %
||T1||/||T2|| : 7.8061
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.372386 |
| 1 1 | 3 2 | 15 | | 0.808635 |
| 2 2 | 1 1 | 25 | | 0.235694 |
| 3 3 | 1 1 | 30 | | 0.235881 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 3 2 2 | 20 15 | (-) 205 | 0.027219 |
| 2 1 2 1 | 2 3 1 2 | 26 15 | (-) 340 | 0.027676 |
| 2 1 2 1 | 3 3 1 2 | 27 15 | (-) 366 | 0.028055 |
| 3 1 3 1 | 2 3 1 2 | 31 15 | (-) 480 | 0.027676 |
| 3 1 3 1 | 3 3 1 2 | 32 15 | (-) 511 | 0.028055 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9527
Printed all single excitations greater than 0.198379
Printed all double excitations greater than 0.025413
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1176
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2903304038 7.9002921655
2 0.3094045771 8.4193268233
3 0.3968523077 10.7989006193
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.488810394637113
@@ 2 2 -106.469736221348086
@@ 2 3 -106.382288490734680
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3666 %
Double Excitation Contribution : 4.6334 %
||T1||/||T2|| : 4.5368
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.897123 |
| 2 1 | 2 2 | 7 | | -0.352862 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.060017 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.065114 |
| 2 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.053611 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.057314 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.063136 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.046367 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.045651 |
| 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | 0.060405 |
| 1 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.052944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.195312
Printed all double excitations greater than 0.043050
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3352 %
Double Excitation Contribution : 4.6648 %
||T1||/||T2|| : 4.5207
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | 0.852755 |
| 1 2 | 2 1 | 12 | | -0.351470 |
| 1 2 | 3 1 | 13 | | -0.280674 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | 0.074140 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | 0.073445 |
| 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.056567 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | 0.057450 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | 0.056549 |
| 1 1 2 1 | 3 4 1 2 | 13 16 | 373 | 0.043735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.195279
Printed all double excitations greater than 0.043196
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4280 %
Double Excitation Contribution : 4.5720 %
||T1||/||T2|| : 4.5686
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.360180 |
| 2 1 | 2 2 | 7 | | 0.891194 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 10 1 1 | 4 10 | 220 | -0.047094 |
| 2 1 1 1 | 3 10 2 1 | 8 10 | 224 | 0.057573 |
| 1 1 2 1 | 4 10 1 1 | 14 10 | 230 | 0.070075 |
| 1 1 2 1 | 5 10 1 1 | 15 10 | 231 | 0.062861 |
| 1 1 2 1 | 6 10 1 1 | 16 10 | 232 | 0.051499 |
| 1 1 2 1 | 9 10 1 1 | 19 10 | 235 | 0.059067 |
| 1 1 2 1 | 10 10 1 1 | 20 10 | 236 | 0.059885 |
| 1 1 2 1 | 11 10 1 1 | 21 10 | 237 | 0.050120 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.195375
Printed all double excitations greater than 0.042764
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2328
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2877870613 7.8310842960
2 0.3047830233 8.2935679474
3 0.3931126210 10.6971385691
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.491353737120633
@@ 2 2 -106.474357775140206
@@ 2 3 -106.386028177383395
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4200 %
Double Excitation Contribution (+/-): 0.4377 % / 1.1422 %
||T1||/||T2|| : 7.8926
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.900459 |
| 2 1 | 2 2 | 7 | | -0.381277 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | -0.028598 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | 0.025239 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.032015 |
| 2 1 1 1 | 1 9 2 1 | 6 9 | (-) 198 | -0.026672 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | -0.028900 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.026199 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.031793 |
| 1 1 2 1 | 12 8 1 1 | 22 8 | (-) 190 | -0.030457 |
| 1 1 2 1 | 1 9 1 1 | 11 9 | (-) 203 | -0.026601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.198414
Printed all double excitations greater than 0.025139
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5621 %
Double Excitation Contribution (+/-): 0.3442 % / 1.0937 %
||T1||/||T2|| : 8.2794
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | 0.850743 |
| 1 2 | 2 1 | 12 | | -0.385331 |
| 1 2 | 3 1 | 13 | | -0.282085 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | -0.033556 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | -0.035324 |
| 2 1 1 1 | 3 4 2 2 | 8 16 | (-) 368 | -0.027713 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | -0.029163 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | -0.028537 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.198557
Printed all double excitations greater than 0.023982
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4245 %
Double Excitation Contribution (+/-): 0.4429 % / 1.1326 %
||T1||/||T2|| : 7.9039
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.394094 |
| 2 1 | 2 2 | 7 | | 0.899843 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 10 2 1 | 8 10 | (-) 224 | -0.029119 |
| 1 1 2 1 | 4 10 1 1 | 14 10 | (-) 230 | -0.027176 |
| 1 1 2 1 | 5 10 1 1 | 15 10 | (-) 231 | -0.030543 |
| 1 1 2 1 | 6 10 1 1 | 16 10 | (-) 232 | -0.025462 |
| 1 1 2 1 | 9 10 1 1 | 19 10 | (+) 235 | 0.025108 |
| 1 1 2 1 | 9 10 1 1 | 19 10 | (-) 235 | -0.030144 |
| 1 1 2 1 | 10 10 1 1 | 20 10 | (-) 236 | -0.030461 |
| 1 1 2 1 | 11 10 1 1 | 21 10 | (-) 237 | -0.025419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.198418
Printed all double excitations greater than 0.025104
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1176
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2903304038 7.9002921655
2 0.3094045771 8.4193268233
3 0.3968523077 10.7989006193
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.488810394637113
@@ 3 2 -106.469736221348086
@@ 3 3 -106.382288490734680
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3666 %
Double Excitation Contribution : 4.6334 %
||T1||/||T2|| : 4.5368
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.897123 |
| 3 1 | 2 2 | 7 | | -0.352862 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.057314 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.063136 |
| 3 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.052944 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.060017 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.065114 |
| 4 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.053611 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.046367 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.045651 |
| 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | 0.060405 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.195312
Printed all double excitations greater than 0.043050
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3352 %
Double Excitation Contribution : 4.6648 %
||T1||/||T2|| : 4.5207
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | 0.852755 |
| 1 3 | 2 1 | 14 | | -0.351470 |
| 1 3 | 3 1 | 15 | | -0.280674 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | 0.057450 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | 0.056549 |
| 3 1 1 1 | 4 7 1 2 | 4 19 | 436 | 0.043735 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | 0.074140 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | 0.073445 |
| 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.056567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.195279
Printed all double excitations greater than 0.043196
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4280 %
Double Excitation Contribution : 4.5720 %
||T1||/||T2|| : 4.5686
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.360180 |
| 3 1 | 2 2 | 7 | | 0.891194 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 10 1 1 | 4 10 | 220 | -0.047094 |
| 3 1 1 1 | 3 10 2 1 | 8 10 | 224 | 0.057573 |
| 1 1 3 1 | 2 10 1 1 | 14 10 | 230 | 0.059067 |
| 1 1 3 1 | 3 10 1 1 | 15 10 | 231 | 0.059885 |
| 1 1 3 1 | 4 10 1 1 | 16 10 | 232 | 0.050120 |
| 1 1 3 1 | 7 10 1 1 | 19 10 | 235 | 0.070075 |
| 1 1 3 1 | 8 10 1 1 | 20 10 | 236 | 0.062861 |
| 1 1 3 1 | 9 10 1 1 | 21 10 | 237 | 0.051499 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.195375
Printed all double excitations greater than 0.042764
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2328
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2877870613 7.8310842960
2 0.3047830233 8.2935679474
3 0.3931126210 10.6971385691
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.491353737120633
@@ 3 2 -106.474357775140206
@@ 3 3 -106.386028177383380
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4200 %
Double Excitation Contribution (+/-): 0.4377 % / 1.1422 %
||T1||/||T2|| : 7.8926
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.900459 |
| 3 1 | 2 2 | 7 | | -0.381277 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | -0.028900 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.031793 |
| 3 1 1 1 | 1 9 2 1 | 6 9 | (-) 198 | -0.026601 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | -0.028598 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.025239 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.032015 |
| 4 1 2 1 | 1 9 1 1 | 11 9 | (-) 203 | -0.026672 |
| 1 1 3 1 | 10 8 1 1 | 22 8 | (-) 190 | -0.030457 |
| 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | -0.026199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.198414
Printed all double excitations greater than 0.025139
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5621 %
Double Excitation Contribution (+/-): 0.3442 % / 1.0937 %
||T1||/||T2|| : 8.2794
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | 0.850743 |
| 1 3 | 2 1 | 14 | | -0.385331 |
| 1 3 | 3 1 | 15 | | -0.282085 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | -0.029163 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | -0.028537 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | -0.033556 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | -0.035324 |
| 3 1 1 1 | 4 7 2 2 | 9 19 | (-) 441 | -0.027713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.198557
Printed all double excitations greater than 0.023982
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4245 %
Double Excitation Contribution (+/-): 0.4429 % / 1.1326 %
||T1||/||T2|| : 7.9039
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.394094 |
| 3 1 | 2 2 | 7 | | 0.899843 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 10 2 1 | 8 10 | (-) 224 | -0.029119 |
| 1 1 3 1 | 2 10 1 1 | 14 10 | (-) 230 | -0.030144 |
| 1 1 3 1 | 3 10 1 1 | 15 10 | (-) 231 | -0.030461 |
| 1 1 3 1 | 4 10 1 1 | 16 10 | (-) 232 | -0.025419 |
| 1 1 3 1 | 7 10 1 1 | 19 10 | (-) 235 | -0.027176 |
| 1 1 3 1 | 8 10 1 1 | 20 10 | (-) 236 | -0.030543 |
| 1 1 3 1 | 9 10 1 1 | 21 10 | (-) 237 | -0.025462 |
| 4 2 1 1 | 1 5 1 2 | 1 10 | (+) 943 | -0.025108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.198418
Printed all double excitations greater than 0.025104
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1066
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3856745438 10.4947381903
2 0.3872538456 10.5377131791
3 0.4947894206 13.4639050281
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.393466254667857
@@ 4 2 -106.391886952840508
@@ 4 3 -106.284351377790443
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4542 %
Double Excitation Contribution : 4.5458 %
||T1||/||T2|| : 4.5824
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | 0.641949 |
| 2 3 | 2 1 | 11 | | -0.238533 |
| 3 2 | 1 1 | 5 | | 0.641941 |
| 3 2 | 2 1 | 6 | | -0.238530 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | 0.051450 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.054738 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.044287 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.044288 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.051451 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.054739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.195401
Printed all double excitations greater than 0.042642
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6850 %
Double Excitation Contribution : 4.3150 %
||T1||/||T2|| : 4.7091
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | 0.642954 |
| 2 3 | 2 1 | 11 | | -0.238230 |
| 3 2 | 1 1 | 5 | | -0.642927 |
| 3 2 | 2 1 | 6 | | 0.238220 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.050042 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.054142 |
| 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | -0.042315 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.044137 |
| 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | 0.042316 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.044139 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.050043 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.054145 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.195637
Printed all double excitations greater than 0.041545
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4639 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4842 %
Double Excitation Contribution : 4.5158 %
||T1||/||T2|| : 4.5983
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | 0.246128 |
| 2 3 | 2 1 | 11 | | 0.638809 |
| 3 2 | 1 1 | 5 | | 0.246089 |
| 3 2 | 2 1 | 6 | | 0.638710 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 15 | 773 | 0.052941 |
| 3 1 2 1 | 1 3 1 2 | 5 15 | 777 | 0.050551 |
| 3 1 2 1 | 2 3 1 2 | 6 15 | 778 | 0.042561 |
| 2 1 3 1 | 5 2 1 2 | 14 14 | 772 | 0.057125 |
| 4 2 1 2 | 2 3 1 1 | 2 27 | 942 | 0.050558 |
| 4 2 1 2 | 1 3 2 1 | 3 27 | 943 | 0.042567 |
| 3 2 2 2 | 3 3 1 1 | 7 27 | 947 | 0.057133 |
| 3 2 2 2 | 4 3 1 1 | 8 27 | 948 | 0.052948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.195432
Printed all double excitations greater than 0.042501
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2118
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3815189799 10.3816595443
2 0.3865792580 10.5193567174
3 0.4893363225 13.3155186793
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.397621818575089
@@ 4 2 -106.392561540416835
@@ 4 3 -106.289804475936819
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6223 %
Double Excitation Contribution (+/-): 0.3256 % / 1.0521 %
||T1||/||T2|| : 8.4607
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | 0.639019 |
| 2 3 | 2 1 | 11 | | -0.267849 |
| 3 2 | 1 1 | 5 | | 0.639018 |
| 3 2 | 2 1 | 6 | | -0.267849 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | -0.024742 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.026851 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | -0.024742 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.026851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.198618
Printed all double excitations greater than 0.023475
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5425 %
Double Excitation Contribution (+/-): 0.3407 % / 1.1168 %
||T1||/||T2|| : 8.2227
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | -0.650648 |
| 2 3 | 2 1 | 11 | | 0.245672 |
| 3 2 | 1 1 | 5 | | 0.650643 |
| 3 2 | 2 1 | 6 | | -0.245670 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | -0.025947 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.027678 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | 0.025947 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.027678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.198537
Printed all double excitations greater than 0.024145
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6221 %
Double Excitation Contribution (+/-): 0.3263 % / 1.0516 %
||T1||/||T2|| : 8.4603
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | 0.279779 |
| 2 3 | 2 1 | 11 | | 0.633656 |
| 3 2 | 1 1 | 5 | | 0.279780 |
| 3 2 | 2 1 | 6 | | 0.633658 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 15 | (-) 773 | -0.025634 |
| 2 1 3 1 | 5 2 1 2 | 14 14 | (-) 772 | -0.023541 |
| 3 2 2 2 | 3 3 1 1 | 7 27 | (-) 947 | -0.023541 |
| 3 2 2 2 | 4 3 1 1 | 8 27 | (-) 948 | -0.025634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.198617
Printed all double excitations greater than 0.023476
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 34
Number of t2 amplitudes : 1300
Total number of amplitudes in ccsd : 1334
Iter. 1: Coupled cluster RSTAR energy : -106.7791407984310297
Iter. 1: Coupled cluster CC3 energy : -106.7830338648605704
Iter. 2: Coupled cluster CC3 energy : -106.7825302674636987
Iter. 3: Coupled cluster CC3 energy : -106.7826308613947504
Iter. 4: Coupled cluster CC3 energy : -106.7826688421147168
Iter. 5: Coupled cluster CC3 energy : -106.7826777868828003
Iter. 6: Coupled cluster CC3 energy : -106.7826761017849151
Iter. 7: Coupled cluster CC3 energy : -106.7826757611862121
Iter. 8: Coupled cluster CC3 energy : -106.7826759125175897
Iter. 9: Coupled cluster CC3 energy : -106.7826758664841122
Iter. 10: Coupled cluster CC3 energy : -106.7826759239015644
Iter. 11: Coupled cluster CC3 energy : -106.7826759212674261
CC3 energy converged to within 0.10D-07 is -106.782675921267
Final 2-norm of the CC vector function: 5.03536470D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.5784446342
Total RSTAR energy: -106.7791407984
Total CC3 energy: -106.7826759213
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1334
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.371956
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2093100671 5.6956166557
2 0.3040038830 8.2723664616
3 0.3687079420 10.0330534713
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.573365854135531
@@ 1 2 -106.478672038270275
@@ 1 3 -106.413967979259198
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5398 %
Double Excitation Contribution : 9.4602 %
||T1||/||T2|| : 3.0936
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.833832 |
| 1 1 | 2 2 | 14 | | -0.317065 |
| 1 1 | 3 2 | 15 | | -0.299579 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.101506 |
| 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.065628 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | 0.095771 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.087110 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | 0.095771 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.087110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.190305
Printed all double excitations greater than 0.061515
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5989 %
Double Excitation Contribution : 8.4011 %
||T1||/||T2|| : 3.3020
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.263931 |
| 1 1 | 2 2 | 14 | | 0.865116 |
| 1 1 | 3 2 | 15 | | -0.240970 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 2 2 | 14 14 | 105 | 0.084861 |
| 1 1 1 1 | 6 2 2 2 | 18 14 | 167 | 0.067484 |
| 1 1 1 1 | 8 2 2 2 | 20 14 | 204 | 0.062386 |
| 2 1 2 1 | 2 2 1 2 | 26 14 | 339 | 0.085146 |
| 2 1 2 1 | 3 2 1 2 | 27 14 | 365 | 0.087899 |
| 3 1 3 1 | 2 2 1 2 | 31 14 | 479 | 0.085146 |
| 3 1 3 1 | 3 2 1 2 | 32 14 | 510 | 0.087899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.191415
Printed all double excitations greater than 0.057969
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9516 %
Double Excitation Contribution : 9.0484 %
||T1||/||T2|| : 3.1704
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.364879 |
| 1 1 | 3 2 | 15 | | 0.866150 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 2 2 | 15 14 | 119 | 0.084013 |
| 1 1 1 1 | 4 3 2 2 | 16 15 | 135 | -0.072139 |
| 1 1 1 1 | 8 3 2 2 | 20 15 | 205 | 0.062069 |
| 2 1 2 1 | 2 3 1 2 | 26 15 | 340 | 0.096032 |
| 2 1 2 1 | 3 3 1 2 | 27 15 | 366 | 0.088219 |
| 3 1 3 1 | 2 3 1 2 | 31 15 | 480 | 0.096032 |
| 3 1 3 1 | 3 3 1 2 | 32 15 | 511 | 0.088219 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.190737
Printed all double excitations greater than 0.060161
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= 0.368708
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209326 5.696046
2 0.304016 8.272702
3 0.368723 10.033468
Converged root to diff. -0.000015 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.413952739295070
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6960 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5547 %
Double Excitation Contribution : 9.4453 %
||T1||/||T2|| : 3.0963
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.833890 |
| 1 1 | 2 2 | 14 | | -0.317129 |
| 1 1 | 3 2 | 15 | | -0.299590 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.101352 |
| 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.065577 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | 0.095672 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.087050 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | 0.095672 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.087050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.190320
Printed all double excitations greater than 0.061466
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6097 %
Double Excitation Contribution : 8.3903 %
||T1||/||T2|| : 3.3043
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.263971 |
| 1 1 | 2 2 | 14 | | 0.865160 |
| 1 1 | 3 2 | 15 | | -0.241005 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 2 2 | 14 14 | 105 | 0.084760 |
| 1 1 1 1 | 6 2 2 2 | 18 14 | 167 | 0.067452 |
| 1 1 1 1 | 8 2 2 2 | 20 14 | 204 | 0.062381 |
| 2 1 2 1 | 2 2 1 2 | 26 14 | 339 | 0.085074 |
| 2 1 2 1 | 3 2 1 2 | 27 14 | 365 | 0.087846 |
| 3 1 3 1 | 2 2 1 2 | 31 14 | 479 | 0.085074 |
| 3 1 3 1 | 3 2 1 2 | 32 14 | 510 | 0.087846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.191426
Printed all double excitations greater than 0.057932
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9638 %
Double Excitation Contribution : 9.0362 %
||T1||/||T2|| : 3.1728
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.364920 |
| 1 1 | 3 2 | 15 | | 0.866202 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 2 2 | 15 14 | 119 | 0.083920 |
| 1 1 1 1 | 4 3 2 2 | 16 15 | 135 | -0.072077 |
| 1 1 1 1 | 8 3 2 2 | 20 15 | 205 | 0.062064 |
| 2 1 2 1 | 2 3 1 2 | 26 15 | 340 | 0.095959 |
| 2 1 2 1 | 3 3 1 2 | 27 15 | 366 | 0.088169 |
| 3 1 3 1 | 2 3 1 2 | 31 15 | 480 | 0.095959 |
| 3 1 3 1 | 3 3 1 2 | 32 15 | 511 | 0.088169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.190750
Printed all double excitations greater than 0.060121
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= 0.304016
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209635 5.704469
2 0.304216 8.278128
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= 0.304216
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209635 5.704459
2 0.304216 8.278134
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.478460069509580
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7045 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8319 %
Double Excitation Contribution : 9.1681 %
||T1||/||T2|| : 3.1476
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.834966 |
| 1 1 | 2 2 | 14 | | -0.318210 |
| 1 1 | 3 2 | 15 | | -0.299793 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.098375 |
| 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.064707 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | 0.093809 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.085926 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | 0.093809 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.085926 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.190612
Printed all double excitations greater than 0.060558
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8164 %
Double Excitation Contribution : 8.1836 %
||T1||/||T2|| : 3.3496
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.264986 |
| 1 1 | 2 2 | 14 | | 0.865862 |
| 1 1 | 3 2 | 15 | | -0.241482 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 2 2 | 14 14 | 105 | 0.082709 |
| 1 1 1 1 | 6 2 2 2 | 18 14 | 167 | 0.066667 |
| 1 1 1 1 | 8 2 2 2 | 20 14 | 204 | 0.062441 |
| 2 1 2 1 | 2 2 1 2 | 26 14 | 339 | 0.083486 |
| 2 1 2 1 | 3 2 1 2 | 27 14 | 365 | 0.086826 |
| 3 1 3 1 | 2 2 1 2 | 31 14 | 479 | 0.083486 |
| 3 1 3 1 | 3 2 1 2 | 32 14 | 510 | 0.086826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.191642
Printed all double excitations greater than 0.057214
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.209635
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.210015 5.714801
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.210015
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.210015 5.714791
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 -106.572661205108673
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7148 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1812 %
Double Excitation Contribution : 8.8188 %
||T1||/||T2|| : 3.2155
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.836320 |
| 1 1 | 2 2 | 14 | | -0.319316 |
| 1 1 | 3 2 | 15 | | -0.300242 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.094599 |
| 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.063491 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | 0.091394 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.084445 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | 0.091394 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.084445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.190978
Printed all double excitations greater than 0.059393
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2634
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.368638
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2066575910 5.6234391085
2 0.2991768177 8.1410153322
3 0.3665344393 9.9739094535
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.576018330273087
@@ 1 2 -106.483499103603464
@@ 1 3 -106.416141481985605
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6645 %
Double Excitation Contribution (+/-): 1.0888 % / 2.2467 %
||T1||/||T2|| : 5.3834
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.852304 |
| 1 1 | 2 2 | 14 | | -0.356638 |
| 1 1 | 3 2 | 15 | | -0.304695 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.038022 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | 0.042101 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | 0.049528 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | 0.037666 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.044437 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | 0.042101 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | 0.049528 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | 0.037666 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.044437 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.196636
Printed all double excitations greater than 0.036527
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8235 %
Double Excitation Contribution (+/-): 1.0555 % / 2.1210 %
||T1||/||T2|| : 5.5210
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.281957 |
| 1 1 | 2 2 | 14 | | 0.876110 |
| 1 1 | 3 2 | 15 | | -0.274267 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.042276 |
| 1 1 1 1 | 4 2 2 2 | 16 14 | (-) 134 | -0.038585 |
| 2 1 2 1 | 2 2 1 2 | 26 14 | (+) 339 | 0.038445 |
| 2 1 2 1 | 2 2 1 2 | 26 14 | (-) 339 | 0.043064 |
| 2 1 2 1 | 3 2 1 2 | 27 14 | (+) 365 | 0.037095 |
| 2 1 2 1 | 3 2 1 2 | 27 14 | (-) 365 | 0.044709 |
| 3 1 3 1 | 2 2 1 2 | 31 14 | (+) 479 | 0.038445 |
| 3 1 3 1 | 2 2 1 2 | 31 14 | (-) 479 | 0.043064 |
| 3 1 3 1 | 3 2 1 2 | 32 14 | (+) 510 | 0.037095 |
| 3 1 3 1 | 3 2 1 2 | 32 14 | (-) 510 | 0.044709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.196798
Printed all double excitations greater than 0.035646
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9739 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5363 %
Double Excitation Contribution (+/-): 1.1846 % / 2.2791 %
||T1||/||T2|| : 5.2793
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.380368 |
| 1 1 | 3 2 | 15 | | 0.856979 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 2 2 | 15 14 | (-) 119 | -0.038895 |
| 2 1 2 1 | 2 3 1 2 | 26 15 | (+) 340 | 0.041395 |
| 2 1 2 1 | 2 3 1 2 | 26 15 | (-) 340 | 0.047891 |
| 2 1 2 1 | 3 3 1 2 | 27 15 | (+) 366 | 0.037675 |
| 2 1 2 1 | 3 3 1 2 | 27 15 | (-) 366 | 0.043378 |
| 3 1 3 1 | 2 3 1 2 | 31 15 | (+) 480 | 0.041395 |
| 3 1 3 1 | 2 3 1 2 | 31 15 | (-) 480 | 0.047891 |
| 3 1 3 1 | 3 3 1 2 | 32 15 | (+) 511 | 0.037675 |
| 3 1 3 1 | 3 3 1 2 | 32 15 | (-) 511 | 0.043378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9462
Printed all single excitations greater than 0.196506
Printed all double excitations greater than 0.037222
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= 0.366534
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.206637 5.622872
2 0.299182 8.141147
3 0.366546 9.974233
Converged root to diff. -0.000012 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.416129594772670
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6649 %
Double Excitation Contribution (+/-): 1.0886 % / 2.2465 %
||T1||/||T2|| : 5.3837
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.852279 |
| 1 1 | 2 2 | 14 | | -0.356699 |
| 1 1 | 3 2 | 15 | | -0.304694 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.038017 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | 0.042094 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | 0.049521 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | 0.037661 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.044432 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | 0.042094 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | 0.049521 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | 0.037661 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.044432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.196637
Printed all double excitations greater than 0.036525
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8263 %
Double Excitation Contribution (+/-): 1.0545 % / 2.1192 %
||T1||/||T2|| : 5.5235
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.281997 |
| 1 1 | 2 2 | 14 | | 0.876099 |
| 1 1 | 3 2 | 15 | | -0.274324 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.042232 |
| 1 1 1 1 | 4 2 2 2 | 16 14 | (-) 134 | -0.038563 |
| 2 1 2 1 | 2 2 1 2 | 26 14 | (+) 339 | 0.038422 |
| 2 1 2 1 | 2 2 1 2 | 26 14 | (-) 339 | 0.043040 |
| 2 1 2 1 | 3 2 1 2 | 27 14 | (+) 365 | 0.037077 |
| 2 1 2 1 | 3 2 1 2 | 27 14 | (-) 365 | 0.044692 |
| 3 1 3 1 | 2 2 1 2 | 31 14 | (+) 479 | 0.038422 |
| 3 1 3 1 | 2 2 1 2 | 31 14 | (-) 479 | 0.043040 |
| 3 1 3 1 | 3 2 1 2 | 32 14 | (+) 510 | 0.037077 |
| 3 1 3 1 | 3 2 1 2 | 32 14 | (-) 510 | 0.044692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.196801
Printed all double excitations greater than 0.035630
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9742 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5396 %
Double Excitation Contribution (+/-): 1.1834 % / 2.2770 %
||T1||/||T2|| : 5.2819
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.380399 |
| 1 1 | 3 2 | 15 | | 0.856981 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 2 2 | 15 14 | (-) 119 | -0.038866 |
| 2 1 2 1 | 2 3 1 2 | 26 15 | (+) 340 | 0.041373 |
| 2 1 2 1 | 2 3 1 2 | 26 15 | (-) 340 | 0.047864 |
| 2 1 2 1 | 3 3 1 2 | 27 15 | (+) 366 | 0.037657 |
| 2 1 2 1 | 3 3 1 2 | 27 15 | (-) 366 | 0.043358 |
| 3 1 3 1 | 2 3 1 2 | 31 15 | (+) 480 | 0.041374 |
| 3 1 3 1 | 2 3 1 2 | 31 15 | (-) 480 | 0.047864 |
| 3 1 3 1 | 3 3 1 2 | 32 15 | (+) 511 | 0.037657 |
| 3 1 3 1 | 3 3 1 2 | 32 15 | (-) 511 | 0.043358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9462
Printed all single excitations greater than 0.196509
Printed all double excitations greater than 0.037204
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= 0.299182
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.206809 5.627555
2 0.299299 8.144330
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= 0.299299
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.206810 5.627588
2 0.299300 8.144361
Converged root to diff. -0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.483376147875504
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7675 %
Double Excitation Contribution (+/-): 1.0497 % / 2.1828 %
||T1||/||T2|| : 5.4714
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.852429 |
| 1 1 | 2 2 | 14 | | -0.357775 |
| 1 1 | 3 2 | 15 | | -0.304554 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.037295 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | 0.041086 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | 0.048529 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | 0.037043 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.043812 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | 0.041086 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | 0.048529 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | 0.037043 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.043812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.196741
Printed all double excitations greater than 0.035958
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9181 %
Double Excitation Contribution (+/-): 1.0204 % / 2.0615 %
||T1||/||T2|| : 5.6078
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.283370 |
| 1 1 | 2 2 | 14 | | 0.875908 |
| 1 1 | 3 2 | 15 | | -0.275129 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.040858 |
| 1 1 1 1 | 4 2 2 2 | 16 14 | (-) 134 | -0.037904 |
| 2 1 2 1 | 2 2 1 2 | 26 14 | (+) 339 | 0.037587 |
| 2 1 2 1 | 2 2 1 2 | 26 14 | (-) 339 | 0.042222 |
| 2 1 2 1 | 3 2 1 2 | 27 14 | (+) 365 | 0.036549 |
| 2 1 2 1 | 3 2 1 2 | 27 14 | (-) 365 | 0.044158 |
| 3 1 3 1 | 2 2 1 2 | 31 14 | (+) 479 | 0.037587 |
| 3 1 3 1 | 2 2 1 2 | 31 14 | (-) 479 | 0.042222 |
| 3 1 3 1 | 3 2 1 2 | 32 14 | (+) 510 | 0.036549 |
| 3 1 3 1 | 3 2 1 2 | 32 14 | (-) 510 | 0.044158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.196894
Printed all double excitations greater than 0.035111
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.206810
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.206996 5.632639
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.206996
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.206997 5.632687
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 -106.575678458305447
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8868 %
Double Excitation Contribution (+/-): 1.0041 % / 2.1091 %
||T1||/||T2|| : 5.5786
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.852519 |
| 1 1 | 2 2 | 14 | | -0.358953 |
| 1 1 | 3 2 | 15 | | -0.304624 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.036433 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | 0.039885 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | 0.047351 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | 0.036289 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.043070 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | 0.039885 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | 0.047351 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | 0.036289 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.043070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.196862
Printed all double excitations greater than 0.035289
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1176
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.396852
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2887071548 7.8561213121
2 0.3092948200 8.4163401806
3 0.3956061915 10.7649920723
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.493968766515238
@@ 2 2 -106.473381101290201
@@ 2 3 -106.387069729784400
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1272 %
Double Excitation Contribution : 8.8728 %
||T1||/||T2|| : 3.2047
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.880892 |
| 2 1 | 2 2 | 7 | | -0.340825 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.097765 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.093271 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.095462 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.091434 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.087651 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.071012 |
| 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | 0.061966 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.190921
Printed all double excitations greater than 0.059574
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9199 %
Double Excitation Contribution : 8.0801 %
||T1||/||T2|| : 3.3729
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | 0.840936 |
| 1 2 | 2 1 | 12 | | -0.339008 |
| 1 2 | 3 1 | 13 | | -0.279479 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | 0.102801 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | 0.093624 |
| 1 1 2 1 | 8 3 1 2 | 18 15 | 354 | 0.069184 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | 0.087691 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | 0.077638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.191750
Printed all double excitations greater than 0.056851
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6976 %
Double Excitation Contribution : 8.3024 %
||T1||/||T2|| : 3.3234
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.341145 |
| 2 1 | 2 2 | 7 | | 0.884378 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | 218 | 0.073880 |
| 2 1 1 1 | 4 10 1 1 | 4 10 | 220 | -0.068980 |
| 2 1 1 1 | 3 10 2 1 | 8 10 | 224 | 0.059356 |
| 1 1 2 1 | 4 10 1 1 | 14 10 | 230 | 0.101506 |
| 1 1 2 1 | 5 10 1 1 | 15 10 | 231 | 0.085788 |
| 1 1 2 1 | 9 10 1 1 | 19 10 | 235 | 0.090923 |
| 1 1 2 1 | 10 10 1 1 | 20 10 | 236 | 0.082934 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.191518
Printed all double excitations greater than 0.057628
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= 0.395606
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.288712 7.856260
2 0.309296 8.416366
3 0.395608 10.765035
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.387068165568863
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1317 %
Double Excitation Contribution : 8.8683 %
||T1||/||T2|| : 3.2056
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.880912 |
| 2 1 | 2 2 | 7 | | -0.340841 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.097733 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.093251 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.095429 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.091410 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.087607 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.070986 |
| 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | 0.061965 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.190926
Printed all double excitations greater than 0.059559
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9199 %
Double Excitation Contribution : 8.0801 %
||T1||/||T2|| : 3.3729
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | 0.840934 |
| 1 2 | 2 1 | 12 | | -0.339008 |
| 1 2 | 3 1 | 13 | | -0.279479 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | 0.102801 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | 0.093624 |
| 1 1 2 1 | 8 3 1 2 | 18 15 | 354 | 0.069184 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | 0.087691 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | 0.077638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.191750
Printed all double excitations greater than 0.056851
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7018 %
Double Excitation Contribution : 8.2982 %
||T1||/||T2|| : 3.3243
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.341169 |
| 2 1 | 2 2 | 7 | | 0.884391 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | 218 | 0.073851 |
| 2 1 1 1 | 4 10 1 1 | 4 10 | 220 | -0.068955 |
| 2 1 1 1 | 3 10 2 1 | 8 10 | 224 | 0.059355 |
| 1 1 2 1 | 4 10 1 1 | 14 10 | 230 | 0.101475 |
| 1 1 2 1 | 5 10 1 1 | 15 10 | 231 | 0.085770 |
| 1 1 2 1 | 9 10 1 1 | 19 10 | 235 | 0.090897 |
| 1 1 2 1 | 10 10 1 1 | 20 10 | 236 | 0.082920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.191522
Printed all double excitations greater than 0.057613
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= 0.309296
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.288968 7.863207
2 0.309421 8.419776
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= 0.309421
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.288967 7.863203
2 0.309421 8.419775
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.473254874093556
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4328 %
Double Excitation Contribution : 8.5672 %
||T1||/||T2|| : 3.2669
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.882117 |
| 2 1 | 2 2 | 7 | | -0.341633 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.095472 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.091836 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.093100 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.089961 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.084633 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.069587 |
| 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | 0.062053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.191241
Printed all double excitations greater than 0.058540
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4198 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1529 %
Double Excitation Contribution : 7.8471 %
||T1||/||T2|| : 3.4269
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | 0.841830 |
| 1 2 | 2 1 | 12 | | -0.339570 |
| 1 2 | 3 1 | 13 | | -0.279758 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | 0.101262 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | 0.092662 |
| 1 1 2 1 | 8 3 1 2 | 18 15 | 354 | 0.066568 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | 0.085930 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | 0.076568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.191993
Printed all double excitations greater than 0.056025
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.288967
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.289020 7.864642
Converged root to diff. -0.000053 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.493655645761024
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8646 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4972 %
Double Excitation Contribution : 8.5028 %
||T1||/||T2|| : 3.2804
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.882449 |
| 2 1 | 2 2 | 7 | | -0.341726 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.094978 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.091524 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.092598 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.089649 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.084015 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.069275 |
| 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | 0.062072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.191308
Printed all double excitations greater than 0.058319
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2328
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.393113
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2867823793 7.8037455091
2 0.3062003590 8.3321356152
3 0.3922234758 10.6729436951
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.495893541917880
@@ 2 2 -106.476475562221083
@@ 2 3 -106.390452445506043
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7982 %
Double Excitation Contribution (+/-): 0.9452 % / 2.2566 %
||T1||/||T2|| : 5.4984
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.896169 |
| 2 1 | 2 2 | 7 | | -0.371441 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | -0.047879 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | 0.039090 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.046542 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | 0.043863 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | -0.048425 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.040357 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.046424 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.044001 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | 0.036291 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.196772
Printed all double excitations greater than 0.035787
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3204 %
Double Excitation Contribution (+/-): 0.7262 % / 1.9534 %
||T1||/||T2|| : 6.0266
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | 0.850266 |
| 1 2 | 2 1 | 12 | | -0.371506 |
| 1 2 | 3 1 | 13 | | -0.283564 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | -0.047901 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | -0.045780 |
| 1 1 2 1 | 8 3 1 2 | 18 15 | (-) 354 | -0.033595 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (+) 371 | 0.038129 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | -0.044617 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | 0.033552 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | -0.039329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.197302
Printed all double excitations greater than 0.032739
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9325 %
Double Excitation Contribution (+/-): 0.9422 % / 2.1253 %
||T1||/||T2|| : 5.6214
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.373899 |
| 2 1 | 2 2 | 7 | | 0.899827 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 1 1 | 4 9 | (+) 196 | 0.041804 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.038030 |
| 1 1 2 1 | 4 10 1 1 | 14 10 | (-) 230 | -0.042700 |
| 1 1 2 1 | 5 10 1 1 | 15 10 | (-) 231 | -0.041976 |
| 1 1 2 1 | 9 10 1 1 | 19 10 | (+) 235 | 0.041146 |
| 1 1 2 1 | 9 10 1 1 | 19 10 | (-) 235 | -0.046268 |
| 1 1 2 1 | 10 10 1 1 | 20 10 | (+) 236 | 0.035885 |
| 1 1 2 1 | 10 10 1 1 | 20 10 | (-) 236 | -0.042183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.196909
Printed all double excitations greater than 0.035029
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= 0.392223
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.286774 7.803508
2 0.306193 8.331942
3 0.392216 10.672730
Converged root to diff. 0.000008 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.390460297849529
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7982 %
Double Excitation Contribution (+/-): 0.9452 % / 2.2566 %
||T1||/||T2|| : 5.4984
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.896176 |
| 2 1 | 2 2 | 7 | | -0.371427 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | -0.047880 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | 0.039090 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.046542 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | 0.043864 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | -0.048425 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.040358 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.046424 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.044002 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | 0.036292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.196772
Printed all double excitations greater than 0.035787
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3319 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3204 %
Double Excitation Contribution (+/-): 0.7262 % / 1.9534 %
||T1||/||T2|| : 6.0266
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | 0.850267 |
| 1 2 | 2 1 | 12 | | -0.371506 |
| 1 2 | 3 1 | 13 | | -0.283565 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | -0.047901 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | -0.045780 |
| 1 1 2 1 | 8 3 1 2 | 18 15 | (-) 354 | -0.033595 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (+) 371 | 0.038129 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | -0.044617 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | 0.033552 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | -0.039329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.197302
Printed all double excitations greater than 0.032739
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9325 %
Double Excitation Contribution (+/-): 0.9422 % / 2.1253 %
||T1||/||T2|| : 5.6214
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.373881 |
| 2 1 | 2 2 | 7 | | 0.899834 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 1 1 | 4 9 | (+) 196 | 0.041803 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.038030 |
| 1 1 2 1 | 4 10 1 1 | 14 10 | (-) 230 | -0.042701 |
| 1 1 2 1 | 5 10 1 1 | 15 10 | (-) 231 | -0.041977 |
| 1 1 2 1 | 9 10 1 1 | 19 10 | (+) 235 | 0.041146 |
| 1 1 2 1 | 9 10 1 1 | 19 10 | (-) 235 | -0.046269 |
| 1 1 2 1 | 10 10 1 1 | 20 10 | (+) 236 | 0.035886 |
| 1 1 2 1 | 10 10 1 1 | 20 10 | (-) 236 | -0.042183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.196909
Printed all double excitations greater than 0.035029
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= 0.306193
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.287000 7.809665
2 0.306250 8.333489
Converged root to diff. -0.000057 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.476425820353484
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9185 %
Double Excitation Contribution (+/-): 0.9077 % / 2.1738 %
||T1||/||T2|| : 5.6082
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.896509 |
| 2 1 | 2 2 | 7 | | -0.372081 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | -0.046683 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | 0.038327 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.045775 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | 0.042604 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | -0.047214 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.039578 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.045652 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.042404 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | 0.035547 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.196894
Printed all double excitations greater than 0.035108
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4106 %
Double Excitation Contribution (+/-): 0.6971 % / 1.8923 %
||T1||/||T2|| : 6.1335
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | 0.850442 |
| 1 2 | 2 1 | 12 | | -0.372088 |
| 1 2 | 3 1 | 13 | | -0.283736 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | -0.047093 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | -0.045262 |
| 1 1 2 1 | 8 3 1 2 | 18 15 | (-) 354 | -0.032251 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (+) 371 | 0.037202 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | -0.043735 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | 0.032987 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | -0.038784 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.197394
Printed all double excitations greater than 0.032183
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.287000
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.287043 7.810829
Converged root to diff. -0.000043 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.495633238599751
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9425 %
Double Excitation Contribution (+/-): 0.9002 % / 2.1574 %
||T1||/||T2|| : 5.6308
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.896631 |
| 2 1 | 2 2 | 7 | | -0.372129 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | -0.046441 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | 0.038173 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.045623 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | 0.042345 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | -0.046965 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.039421 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.045495 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.042095 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | 0.035400 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.196919
Printed all double excitations greater than 0.034972
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1176
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.396852
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2887071548 7.8561213121
2 0.3092948200 8.4163401806
3 0.3956061915 10.7649920723
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.493968766515238
@@ 3 2 -106.473381101290201
@@ 3 3 -106.387069729784400
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1272 %
Double Excitation Contribution : 8.8728 %
||T1||/||T2|| : 3.2047
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.880892 |
| 3 1 | 2 2 | 7 | | -0.340825 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.095462 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.091434 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.097765 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.093271 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.087651 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.071012 |
| 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | 0.061966 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.190921
Printed all double excitations greater than 0.059574
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9199 %
Double Excitation Contribution : 8.0801 %
||T1||/||T2|| : 3.3729
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | 0.840936 |
| 1 3 | 2 1 | 14 | | -0.339008 |
| 1 3 | 3 1 | 15 | | -0.279479 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | 0.087691 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | 0.077638 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | 0.102801 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | 0.093624 |
| 1 1 3 1 | 2 6 1 2 | 14 18 | 422 | 0.069184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.191750
Printed all double excitations greater than 0.056851
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6976 %
Double Excitation Contribution : 8.3024 %
||T1||/||T2|| : 3.3234
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.341145 |
| 3 1 | 2 2 | 7 | | 0.884378 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | 218 | 0.073880 |
| 3 1 1 1 | 4 10 1 1 | 4 10 | 220 | -0.068980 |
| 3 1 1 1 | 3 10 2 1 | 8 10 | 224 | 0.059356 |
| 1 1 3 1 | 2 10 1 1 | 14 10 | 230 | 0.090923 |
| 1 1 3 1 | 3 10 1 1 | 15 10 | 231 | 0.082934 |
| 1 1 3 1 | 7 10 1 1 | 19 10 | 235 | 0.101506 |
| 1 1 3 1 | 8 10 1 1 | 20 10 | 236 | 0.085788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.191518
Printed all double excitations greater than 0.057628
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= 0.395606
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.288712 7.856260
2 0.309296 8.416366
3 0.395608 10.765035
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.387068165568863
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1317 %
Double Excitation Contribution : 8.8683 %
||T1||/||T2|| : 3.2056
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.880912 |
| 3 1 | 2 2 | 7 | | -0.340841 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.095429 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.091410 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.097733 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.093251 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.087607 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.070986 |
| 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | 0.061965 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.190926
Printed all double excitations greater than 0.059559
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9199 %
Double Excitation Contribution : 8.0801 %
||T1||/||T2|| : 3.3729
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | 0.840934 |
| 1 3 | 2 1 | 14 | | -0.339008 |
| 1 3 | 3 1 | 15 | | -0.279479 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | 0.087691 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | 0.077638 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | 0.102801 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | 0.093624 |
| 1 1 3 1 | 2 6 1 2 | 14 18 | 422 | 0.069184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.191750
Printed all double excitations greater than 0.056851
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7018 %
Double Excitation Contribution : 8.2982 %
||T1||/||T2|| : 3.3243
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.341169 |
| 3 1 | 2 2 | 7 | | 0.884391 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | 218 | 0.073851 |
| 3 1 1 1 | 4 10 1 1 | 4 10 | 220 | -0.068955 |
| 3 1 1 1 | 3 10 2 1 | 8 10 | 224 | 0.059355 |
| 1 1 3 1 | 2 10 1 1 | 14 10 | 230 | 0.090897 |
| 1 1 3 1 | 3 10 1 1 | 15 10 | 231 | 0.082920 |
| 1 1 3 1 | 7 10 1 1 | 19 10 | 235 | 0.101475 |
| 1 1 3 1 | 8 10 1 1 | 20 10 | 236 | 0.085770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.191522
Printed all double excitations greater than 0.057613
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= 0.309296
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.288968 7.863207
2 0.309421 8.419776
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= 0.309421
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.288967 7.863203
2 0.309421 8.419775
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.473254874093556
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4328 %
Double Excitation Contribution : 8.5672 %
||T1||/||T2|| : 3.2669
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.882117 |
| 3 1 | 2 2 | 7 | | -0.341633 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.093100 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.089961 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.095472 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.091836 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.084633 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.069587 |
| 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | 0.062053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.191241
Printed all double excitations greater than 0.058540
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4198 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1529 %
Double Excitation Contribution : 7.8471 %
||T1||/||T2|| : 3.4269
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | 0.841830 |
| 1 3 | 2 1 | 14 | | -0.339570 |
| 1 3 | 3 1 | 15 | | -0.279758 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | 0.085930 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | 0.076568 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | 0.101262 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | 0.092662 |
| 1 1 3 1 | 2 6 1 2 | 14 18 | 422 | 0.066568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.191993
Printed all double excitations greater than 0.056025
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.288967
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.289020 7.864642
Converged root to diff. -0.000053 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.493655645761024
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8646 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4972 %
Double Excitation Contribution : 8.5028 %
||T1||/||T2|| : 3.2804
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.882449 |
| 3 1 | 2 2 | 7 | | -0.341726 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.092598 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.089649 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.094978 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.091524 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.084015 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.069275 |
| 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | 0.062072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.191308
Printed all double excitations greater than 0.058319
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2328
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.393113
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2867823793 7.8037455091
2 0.3062003590 8.3321356152
3 0.3922234758 10.6729436951
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.495893541917880
@@ 3 2 -106.476475562221083
@@ 3 3 -106.390452445506043
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7982 %
Double Excitation Contribution (+/-): 0.9452 % / 2.2566 %
||T1||/||T2|| : 5.4984
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.896169 |
| 3 1 | 2 2 | 7 | | -0.371441 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | -0.048425 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.046424 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | -0.047879 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.039090 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.046542 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.044001 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | 0.036291 |
| 3 2 2 1 | 1 3 1 2 | 5 8 | (+) 919 | -0.043863 |
| 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | -0.040357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.196772
Printed all double excitations greater than 0.035787
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3204 %
Double Excitation Contribution (+/-): 0.7262 % / 1.9534 %
||T1||/||T2|| : 6.0266
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | 0.850266 |
| 1 3 | 2 1 | 14 | | -0.371506 |
| 1 3 | 3 1 | 15 | | -0.283564 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | -0.044617 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | -0.039329 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | -0.047901 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | -0.045780 |
| 1 1 3 1 | 2 6 1 2 | 14 18 | (-) 422 | -0.033595 |
| 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | -0.033552 |
| 2 1 3 2 | 4 8 1 1 | 13 18 | (+) 1067 | -0.038129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.197302
Printed all double excitations greater than 0.032739
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9325 %
Double Excitation Contribution (+/-): 0.9422 % / 2.1253 %
||T1||/||T2|| : 5.6214
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.373899 |
| 3 1 | 2 2 | 7 | | 0.899827 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | 0.041804 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.038030 |
| 1 1 3 1 | 2 10 1 1 | 14 10 | (-) 230 | -0.046268 |
| 1 1 3 1 | 3 10 1 1 | 15 10 | (-) 231 | -0.042183 |
| 1 1 3 1 | 7 10 1 1 | 19 10 | (-) 235 | -0.042700 |
| 1 1 3 1 | 8 10 1 1 | 20 10 | (-) 236 | -0.041976 |
| 4 2 1 1 | 1 5 1 2 | 1 10 | (+) 943 | -0.041146 |
| 4 2 1 1 | 2 5 1 2 | 2 10 | (+) 944 | -0.035885 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.196909
Printed all double excitations greater than 0.035029
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= 0.392223
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.286774 7.803508
2 0.306193 8.331942
3 0.392216 10.672730
Converged root to diff. 0.000008 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.390460297849529
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7982 %
Double Excitation Contribution (+/-): 0.9452 % / 2.2566 %
||T1||/||T2|| : 5.4984
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.896176 |
| 3 1 | 2 2 | 7 | | -0.371427 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | -0.048425 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.046424 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | -0.047880 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.039090 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.046542 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.044002 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | 0.036292 |
| 3 2 2 1 | 1 3 1 2 | 5 8 | (+) 919 | -0.043864 |
| 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | -0.040358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.196772
Printed all double excitations greater than 0.035787
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3319 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3204 %
Double Excitation Contribution (+/-): 0.7262 % / 1.9534 %
||T1||/||T2|| : 6.0266
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | 0.850267 |
| 1 3 | 2 1 | 14 | | -0.371506 |
| 1 3 | 3 1 | 15 | | -0.283565 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | -0.044617 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | -0.039329 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | -0.047901 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | -0.045780 |
| 1 1 3 1 | 2 6 1 2 | 14 18 | (-) 422 | -0.033595 |
| 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | -0.033552 |
| 2 1 3 2 | 4 8 1 1 | 13 18 | (+) 1067 | -0.038129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.197302
Printed all double excitations greater than 0.032739
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9325 %
Double Excitation Contribution (+/-): 0.9422 % / 2.1253 %
||T1||/||T2|| : 5.6214
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.373881 |
| 3 1 | 2 2 | 7 | | 0.899834 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | 0.041803 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.038030 |
| 1 1 3 1 | 2 10 1 1 | 14 10 | (-) 230 | -0.046269 |
| 1 1 3 1 | 3 10 1 1 | 15 10 | (-) 231 | -0.042183 |
| 1 1 3 1 | 7 10 1 1 | 19 10 | (-) 235 | -0.042701 |
| 1 1 3 1 | 8 10 1 1 | 20 10 | (-) 236 | -0.041977 |
| 4 2 1 1 | 1 5 1 2 | 1 10 | (+) 943 | -0.041146 |
| 4 2 1 1 | 2 5 1 2 | 2 10 | (+) 944 | -0.035886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.196909
Printed all double excitations greater than 0.035029
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= 0.306193
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.287000 7.809665
2 0.306250 8.333489
Converged root to diff. -0.000057 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.476425820353484
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9185 %
Double Excitation Contribution (+/-): 0.9077 % / 2.1738 %
||T1||/||T2|| : 5.6082
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.896509 |
| 3 1 | 2 2 | 7 | | -0.372081 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | -0.047214 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.045652 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | -0.046683 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.038327 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.045775 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.042404 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | 0.035547 |
| 3 2 2 1 | 1 3 1 2 | 5 8 | (+) 919 | -0.042604 |
| 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | -0.039578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.196894
Printed all double excitations greater than 0.035108
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4106 %
Double Excitation Contribution (+/-): 0.6971 % / 1.8923 %
||T1||/||T2|| : 6.1335
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | 0.850442 |
| 1 3 | 2 1 | 14 | | -0.372088 |
| 1 3 | 3 1 | 15 | | -0.283736 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | -0.043735 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | -0.038784 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | -0.047093 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | -0.045262 |
| 1 1 3 1 | 2 6 1 2 | 14 18 | (-) 422 | -0.032251 |
| 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | -0.032987 |
| 2 1 3 2 | 4 8 1 1 | 13 18 | (+) 1067 | -0.037202 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.197394
Printed all double excitations greater than 0.032183
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.287000
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.287043 7.810829
Converged root to diff. -0.000043 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.495633238599751
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9425 %
Double Excitation Contribution (+/-): 0.9002 % / 2.1574 %
||T1||/||T2|| : 5.6308
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.896631 |
| 3 1 | 2 2 | 7 | | -0.372129 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | -0.046965 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.045495 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | -0.046441 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.038173 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.045623 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.042095 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | 0.035400 |
| 3 2 2 1 | 1 3 1 2 | 5 8 | (+) 919 | -0.042345 |
| 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | -0.039421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.196919
Printed all double excitations greater than 0.034972
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1066
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.494789
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3859750940 10.5029165789
2 0.3877121949 10.5501854985
3 0.4951812998 13.4745686028
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.396700827246249
@@ 4 2 -106.394963726360146
@@ 4 3 -106.287494621456034
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1191 %
Double Excitation Contribution : 7.8809 %
||T1||/||T2|| : 3.4189
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | 0.630487 |
| 2 3 | 2 1 | 11 | | -0.234786 |
| 3 2 | 1 1 | 5 | | 0.630487 |
| 3 2 | 2 1 | 6 | | -0.234786 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | 0.071984 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.069760 |
| 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | 0.064397 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.060096 |
| 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | 0.064397 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.060096 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.071984 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.069760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.191957
Printed all double excitations greater than 0.056146
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3245 %
Double Excitation Contribution : 7.6755 %
||T1||/||T2|| : 3.4682
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | 0.631934 |
| 2 3 | 2 1 | 11 | | -0.233219 |
| 3 2 | 1 1 | 5 | | -0.631940 |
| 3 2 | 2 1 | 6 | | 0.233221 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.071131 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.069388 |
| 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | -0.064490 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.060192 |
| 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | 0.064489 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.060191 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.071130 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.069387 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.192171
Printed all double excitations greater than 0.055410
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5688 %
Double Excitation Contribution : 7.4312 %
||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 3 | 1 1 | 10 | | 0.238230 |
| 2 3 | 2 1 | 11 | | 0.630106 |
| 3 2 | 1 1 | 5 | | 0.238228 |
| 3 2 | 2 1 | 6 | | 0.630100 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 15 | 773 | 0.064790 |
| 3 1 2 1 | 1 3 1 2 | 5 15 | 777 | 0.067962 |
| 3 1 2 1 | 2 3 1 2 | 6 15 | 778 | 0.054851 |
| 2 1 3 1 | 5 2 1 2 | 14 14 | 772 | 0.072991 |
| 4 2 1 2 | 2 3 1 1 | 2 27 | 942 | 0.067963 |
| 4 2 1 2 | 1 3 2 1 | 3 27 | 943 | 0.054851 |
| 3 2 2 2 | 3 3 1 1 | 7 27 | 947 | 0.072991 |
| 3 2 2 2 | 4 3 1 1 | 8 27 | 948 | 0.064791 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.192425
Printed all double excitations greater than 0.054521
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= 0.495181
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.385975 10.502908
2 0.387712 10.550179
3 0.495181 13.474568
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 -106.287494658617149
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1191 %
Double Excitation Contribution : 7.8809 %
||T1||/||T2|| : 3.4189
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | 0.630487 |
| 2 3 | 2 1 | 11 | | -0.234786 |
| 3 2 | 1 1 | 5 | | 0.630487 |
| 3 2 | 2 1 | 6 | | -0.234786 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | 0.071984 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.069760 |
| 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | 0.064397 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.060096 |
| 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | 0.064397 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.060096 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.071984 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.069760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.191957
Printed all double excitations greater than 0.056146
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3245 %
Double Excitation Contribution : 7.6755 %
||T1||/||T2|| : 3.4682
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | 0.631934 |
| 2 3 | 2 1 | 11 | | -0.233219 |
| 3 2 | 1 1 | 5 | | -0.631940 |
| 3 2 | 2 1 | 6 | | 0.233221 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.071131 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.069388 |
| 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | -0.064490 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.060192 |
| 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | 0.064489 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.060191 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.071130 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.069387 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.192171
Printed all double excitations greater than 0.055410
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5688 %
Double Excitation Contribution : 7.4312 %
||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 3 | 1 1 | 10 | | 0.238231 |
| 2 3 | 2 1 | 11 | | 0.630106 |
| 3 2 | 1 1 | 5 | | 0.238228 |
| 3 2 | 2 1 | 6 | | 0.630100 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 15 | 773 | 0.064790 |
| 3 1 2 1 | 1 3 1 2 | 5 15 | 777 | 0.067962 |
| 3 1 2 1 | 2 3 1 2 | 6 15 | 778 | 0.054851 |
| 2 1 3 1 | 5 2 1 2 | 14 14 | 772 | 0.072991 |
| 4 2 1 2 | 2 3 1 1 | 2 27 | 942 | 0.067963 |
| 4 2 1 2 | 1 3 2 1 | 3 27 | 943 | 0.054851 |
| 3 2 2 2 | 3 3 1 1 | 7 27 | 947 | 0.072991 |
| 3 2 2 2 | 4 3 1 1 | 8 27 | 948 | 0.064791 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.192425
Printed all double excitations greater than 0.054521
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= 0.387712
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.386138 10.507350
2 0.387859 10.554189
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= 0.387859
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.386138 10.507349
2 0.387859 10.554189
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.394816616971426
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5073 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4119 %
Double Excitation Contribution : 7.5881 %
||T1||/||T2|| : 3.4898
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | 0.631474 |
| 2 3 | 2 1 | 11 | | -0.235162 |
| 3 2 | 1 1 | 5 | | 0.631474 |
| 3 2 | 2 1 | 6 | | -0.235162 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | 0.070533 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.068855 |
| 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | 0.062809 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.059115 |
| 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | 0.062809 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.059115 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.070533 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.068855 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.192262
Printed all double excitations greater than 0.055093
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5542 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6215 %
Double Excitation Contribution : 7.3785 %
||T1||/||T2|| : 3.5430
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | 0.632892 |
| 2 3 | 2 1 | 11 | | -0.233684 |
| 3 2 | 1 1 | 5 | | -0.632893 |
| 3 2 | 2 1 | 6 | | 0.233684 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.069639 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.068463 |
| 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | -0.062870 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.059191 |
| 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | 0.062870 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.059191 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.069639 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.068463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.192480
Printed all double excitations greater than 0.054327
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.386138
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.386144 10.507509
Converged root to diff. -0.000006 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.396532058532713
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4163 %
Double Excitation Contribution : 7.5837 %
||T1||/||T2|| : 3.4909
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | 0.631484 |
| 2 3 | 2 1 | 11 | | -0.235184 |
| 3 2 | 1 1 | 5 | | 0.631484 |
| 3 2 | 2 1 | 6 | | -0.235184 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | 0.070509 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.068838 |
| 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | 0.062782 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.059099 |
| 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | 0.062782 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.059099 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.070509 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.068838 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.192267
Printed all double excitations greater than 0.055077
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2118
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.489336
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3826697736 10.4129742346
2 0.3871390537 10.5345895316
3 0.4904037716 13.3445654478
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.400006147682760
@@ 4 2 -106.395536867614510
@@ 4 3 -106.292272149638961
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3429 %
Double Excitation Contribution (+/-): 0.7460 % / 1.9111 %
||T1||/||T2|| : 6.0527
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | 0.636336 |
| 2 3 | 2 1 | 11 | | -0.263209 |
| 3 2 | 1 1 | 5 | | 0.636336 |
| 3 2 | 2 1 | 6 | | -0.263209 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | -0.035627 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.034826 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | -0.035627 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.034826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.197325
Printed all double excitations greater than 0.032601
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2080 %
Double Excitation Contribution (+/-): 0.7867 % / 2.0052 %
||T1||/||T2|| : 5.9006
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | -0.646712 |
| 2 3 | 2 1 | 11 | | 0.243017 |
| 3 2 | 1 1 | 5 | | 0.646716 |
| 3 2 | 2 1 | 6 | | -0.243019 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | -0.036872 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.035782 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | 0.036872 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.035782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.197188
Printed all double excitations greater than 0.033418
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4555 %
Double Excitation Contribution (+/-): 0.7300 % / 1.8145 %
||T1||/||T2|| : 6.1887
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | 0.269068 |
| 2 3 | 2 1 | 11 | | 0.633305 |
| 3 2 | 1 1 | 5 | | 0.269074 |
| 3 2 | 2 1 | 6 | | 0.633321 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 15 | (-) 773 | -0.031913 |
| 2 1 3 1 | 5 2 1 2 | 14 14 | (-) 772 | -0.032759 |
| 3 2 2 2 | 3 3 1 1 | 7 27 | (-) 947 | -0.032758 |
| 3 2 2 2 | 4 3 1 1 | 8 27 | (-) 948 | -0.031912 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.197439
Printed all double excitations greater than 0.031903
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= 0.490404
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.382678 10.413197
2 0.387147 10.534814
3 0.490411 13.344765
Converged root to diff. -0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.292264811396009
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3429 %
Double Excitation Contribution (+/-): 0.7460 % / 1.9111 %
||T1||/||T2|| : 6.0527
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | 0.636332 |
| 2 3 | 2 1 | 11 | | -0.263219 |
| 3 2 | 1 1 | 5 | | 0.636332 |
| 3 2 | 2 1 | 6 | | -0.263219 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | -0.035627 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.034826 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | -0.035627 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.034826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.197325
Printed all double excitations greater than 0.032601
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2080 %
Double Excitation Contribution (+/-): 0.7867 % / 2.0052 %
||T1||/||T2|| : 5.9006
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | -0.646712 |
| 2 3 | 2 1 | 11 | | 0.243017 |
| 3 2 | 1 1 | 5 | | 0.646716 |
| 3 2 | 2 1 | 6 | | -0.243019 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | -0.036872 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.035782 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | 0.036872 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.035782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.197188
Printed all double excitations greater than 0.033418
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4555 %
Double Excitation Contribution (+/-): 0.7300 % / 1.8145 %
||T1||/||T2|| : 6.1887
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | 0.269080 |
| 2 3 | 2 1 | 11 | | 0.633300 |
| 3 2 | 1 1 | 5 | | 0.269087 |
| 3 2 | 2 1 | 6 | | 0.633316 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 15 | (-) 773 | -0.031913 |
| 2 1 3 1 | 5 2 1 2 | 14 14 | (-) 772 | -0.032759 |
| 3 2 2 2 | 3 3 1 1 | 7 27 | (-) 947 | -0.032758 |
| 3 2 2 2 | 4 3 1 1 | 8 27 | (-) 948 | -0.031912 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.197439
Printed all double excitations greater than 0.031903
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= 0.387147
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.382762 10.415474
2 0.387285 10.538551
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= 0.387285
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.382763 10.415500
2 0.387286 10.538578
Converged root to diff. -0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.395390298959413
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4603 %
Double Excitation Contribution (+/-): 0.7027 % / 1.8370 %
||T1||/||T2|| : 6.1948
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | 0.636574 |
| 2 3 | 2 1 | 11 | | -0.263630 |
| 3 2 | 1 1 | 5 | | 0.636573 |
| 3 2 | 2 1 | 6 | | -0.263630 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | -0.034877 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.034352 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | -0.034877 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.034352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.197444
Printed all double excitations greater than 0.031873
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5386 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3305 %
Double Excitation Contribution (+/-): 0.7409 % / 1.9286 %
||T1||/||T2|| : 6.0382
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | -0.647120 |
| 2 3 | 2 1 | 11 | | 0.243132 |
| 3 2 | 1 1 | 5 | | 0.647121 |
| 3 2 | 2 1 | 6 | | -0.243132 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | -0.036126 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.035304 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | 0.036126 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.035304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.197312
Printed all double excitations greater than 0.032677
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.382763
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.382779 10.415934
Converged root to diff. -0.000016 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.399897369432495
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4159 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4649 %
Double Excitation Contribution (+/-): 0.7011 % / 1.8340 %
||T1||/||T2|| : 6.2005
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | 0.636591 |
| 2 3 | 2 1 | 11 | | -0.263642 |
| 3 2 | 1 1 | 5 | | 0.636591 |
| 3 2 | 2 1 | 6 | | -0.263642 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | -0.034848 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.034331 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | -0.034848 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.034331 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.197449
Printed all double excitations greater than 0.031844
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -106.5784446342
Total MP2 energy: -106.7784535350
Total CC2 energy: -106.7824268611
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1741341 | 4.73843 | 38218.020 | 91.88 |
| ^1A1 | 2 | 0.2650686 | 7.21288 | 58175.839 | 92.41 |
| ^1A1 | 3 | 0.3258631 | 8.86719 | 71518.687 | 91.42 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1742159 | 4.74065 | 38235.960 | 97.17 |
| ^3A1 | 2 | 0.2624833 | 7.14253 | 57608.417 | 97.10 |
| ^3A1 | 3 | 0.3248571 | 8.83981 | 71297.893 | 96.69 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2517274 | 6.84985 | 55247.780 | 91.81 |
| ^1B1 | 2 | 0.2835464 | 7.71569 | 62231.237 | 92.77 |
| ^1B1 | 3 | 0.3644598 | 9.91746 | 79989.684 | 92.66 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2506994 | 6.82188 | 55022.157 | 96.96 |
| ^3B1 | 2 | 0.2819599 | 7.67252 | 61883.048 | 97.58 |
| ^3B1 | 3 | 0.3614179 | 9.83468 | 79322.063 | 97.29 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2517274 | 6.84985 | 55247.780 | 91.81 |
| ^1B2 | 2 | 0.2835464 | 7.71569 | 62231.237 | 92.77 |
| ^1B2 | 3 | 0.3644598 | 9.91746 | 79989.684 | 92.66 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2506994 | 6.82188 | 55022.157 | 96.96 |
| ^3B2 | 2 | 0.2819599 | 7.67252 | 61883.048 | 97.58 |
| ^3B2 | 3 | 0.3614179 | 9.83468 | 79322.063 | 97.29 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3582034 | 9.74721 | 78616.560 | 92.79 |
| ^1A2 | 2 | 0.3596685 | 9.78708 | 78938.105 | 93.00 |
| ^1A2 | 3 | 0.4727054 | 12.86297 | 103746.851 | 93.46 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3559543 | 9.68601 | 78122.939 | 97.44 |
| ^3A2 | 2 | 0.3592359 | 9.77531 | 78843.168 | 97.31 |
| ^3A2 | 3 | 0.4678669 | 12.73131 | 102684.908 | 97.73 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.6082927478
2 ^1A1 -106.5173582310
3 ^1A1 -106.4565637447
1 ^3A1 -106.6082110062
2 ^3A1 -106.5199435970
3 ^3A1 -106.4575697567
1 ^1B1 -106.5306994520
2 ^1B1 -106.4988804811
3 ^1B1 -106.4179670385
1 ^3B1 -106.5317274652
2 ^3B1 -106.5004669444
3 ^3B1 -106.4210089454
1 ^1B2 -106.5306994520
2 ^1B2 -106.4988804811
3 ^1B2 -106.4179670385
1 ^3B2 -106.5317274652
2 ^3B2 -106.5004669444
3 ^3B2 -106.4210089454
1 ^1A2 -106.4242234531
2 ^1A2 -106.4227583869
3 ^1A2 -106.3097214207
1 ^3A2 -106.4264725568
2 ^3A2 -106.4231909518
3 ^3A2 -106.3145599907
Total SCF energy: -106.5784446342
Total RSTAR energy: -106.7824268611
Total CCSD energy: -106.7791407984
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2129279 | 5.79406 | 46732.266 | 95.30 |
| ^1A1 | 2 | 0.3058085 | 8.32147 | 67117.210 | 95.52 |
| ^1A1 | 3 | 0.3719556 | 10.12143 | 81634.827 | 95.36 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2074369 | 5.64465 | 45527.141 | 98.38 |
| ^3A1 | 2 | 0.2989403 | 8.13458 | 65609.816 | 98.42 |
| ^3A1 | 3 | 0.3686377 | 10.03114 | 80906.619 | 98.39 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2903304 | 7.90029 | 63720.158 | 95.37 |
| ^1B1 | 2 | 0.3094046 | 8.41933 | 67906.455 | 95.34 |
| ^1B1 | 3 | 0.3968523 | 10.79890 | 87099.013 | 95.43 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2877871 | 7.83108 | 63161.959 | 98.42 |
| ^3B1 | 2 | 0.3047830 | 8.29357 | 66892.141 | 98.56 |
| ^3B1 | 3 | 0.3931126 | 10.69714 | 86278.247 | 98.42 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2903304 | 7.90029 | 63720.158 | 95.37 |
| ^1B2 | 2 | 0.3094046 | 8.41933 | 67906.455 | 95.34 |
| ^1B2 | 3 | 0.3968523 | 10.79890 | 87099.013 | 95.43 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2877871 | 7.83108 | 63161.959 | 98.42 |
| ^3B2 | 2 | 0.3047830 | 8.29357 | 66892.141 | 98.56 |
| ^3B2 | 3 | 0.3931126 | 10.69714 | 86278.247 | 98.42 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3856745 | 10.49474 | 84645.778 | 95.45 |
| ^1A2 | 2 | 0.3872538 | 10.53771 | 84992.394 | 95.69 |
| ^1A2 | 3 | 0.4947894 | 13.46391 | 108593.725 | 95.48 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3815190 | 10.38166 | 83733.737 | 98.62 |
| ^3A2 | 2 | 0.3865793 | 10.51936 | 84844.339 | 98.54 |
| ^3A2 | 3 | 0.4893363 | 13.31552 | 107396.908 | 98.62 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.5662129233
2 ^1A1 -106.4733322861
3 ^1A1 -106.4071851534
1 ^3A1 -106.5717038792
2 ^3A1 -106.4802004781
3 ^3A1 -106.4105031135
1 ^1B1 -106.4888103946
2 ^1B1 -106.4697362213
3 ^1B1 -106.3822884907
1 ^3B1 -106.4913537371
2 ^3B1 -106.4743577751
3 ^3B1 -106.3860281774
1 ^1B2 -106.4888103946
2 ^1B2 -106.4697362213
3 ^1B2 -106.3822884907
1 ^3B2 -106.4913537371
2 ^3B2 -106.4743577751
3 ^3B2 -106.3860281774
1 ^1A2 -106.3934662547
2 ^1A2 -106.3918869528
3 ^1A2 -106.2843513778
1 ^3A2 -106.3976218186
2 ^3A2 -106.3925615404
3 ^3A2 -106.2898044759
Total SCF energy: -106.5784446342
Total RSTAR energy: -106.7791407984
Total CC3 energy: -106.7826759213
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2100147 | 5.71479 | 46092.902 | 91.18 |
| ^1A1 | 2 | 0.3042159 | 8.27813 | 66767.661 | 91.82 |
| ^1A1 | 3 | 0.3687232 | 10.03347 | 80925.384 | 90.96 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2069975 | 5.63269 | 45430.691 | 96.89 |
| ^3A1 | 2 | 0.2992998 | 8.14436 | 65688.707 | 96.92 |
| ^3A1 | 3 | 0.3665463 | 9.97423 | 80447.619 | 96.54 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2890203 | 7.86464 | 63432.618 | 91.50 |
| ^1B1 | 2 | 0.3094210 | 8.41977 | 67910.070 | 92.15 |
| ^1B1 | 3 | 0.3956078 | 10.76503 | 86825.866 | 91.70 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2870427 | 7.81083 | 62998.586 | 96.94 |
| ^3B1 | 2 | 0.3062501 | 8.33349 | 67214.127 | 97.41 |
| ^3B1 | 3 | 0.3922156 | 10.67273 | 86081.379 | 96.93 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2890203 | 7.86464 | 63432.618 | 91.50 |
| ^1B2 | 2 | 0.3094210 | 8.41977 | 67910.070 | 92.15 |
| ^1B2 | 3 | 0.3956078 | 10.76503 | 86825.866 | 91.70 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2870427 | 7.81083 | 62998.586 | 96.94 |
| ^3B2 | 2 | 0.3062501 | 8.33349 | 67214.127 | 97.41 |
| ^3B2 | 3 | 0.3922156 | 10.67273 | 86081.379 | 96.93 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3861439 | 10.50751 | 84748.781 | 92.42 |
| ^1A2 | 2 | 0.3878593 | 10.55419 | 85125.277 | 92.62 |
| ^1A2 | 3 | 0.4951813 | 13.47457 | 108679.724 | 92.57 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3827786 | 10.41593 | 84010.181 | 97.46 |
| ^3A2 | 2 | 0.3872856 | 10.53858 | 84999.368 | 97.33 |
| ^3A2 | 3 | 0.4904111 | 13.34477 | 107632.797 | 97.46 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.5726612051
2 ^1A1 -106.4784600695
3 ^1A1 -106.4139527393
1 ^3A1 -106.5756784583
2 ^3A1 -106.4833761479
3 ^3A1 -106.4161295948
1 ^1B1 -106.4936556458
2 ^1B1 -106.4732548741
3 ^1B1 -106.3870681656
1 ^3B1 -106.4956332386
2 ^3B1 -106.4764258204
3 ^3B1 -106.3904602978
1 ^1B2 -106.4936556458
2 ^1B2 -106.4732548741
3 ^1B2 -106.3870681656
1 ^3B2 -106.4956332386
2 ^3B2 -106.4764258204
3 ^3B2 -106.3904602978
1 ^1A2 -106.3965320585
2 ^1A2 -106.3948166170
3 ^1A2 -106.2874946586
1 ^3A2 -106.3998973694
2 ^3A2 -106.3953902990
3 ^3A2 -106.2922648114
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 626.461 104.459
Date and time (Linux) : Wed Oct 9 16:46:20 2019
Host name : nazare064.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 10 minutes 27 seconds
Total wall time used in DALTON: 1 minute 45 seconds
Date and time (Linux) : Wed Oct 9 16:46:20 2019
Host name : nazare064.cluster
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