loos/BSE-PES
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
fc0df485ff
BSE-PES/Data/diatomics/BF/DZ/bf_bf-26.out

8281 lines
334 KiB
Plaintext
Raw Normal View History

data
2020-01-30 22:41:00 +01:00
************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 15:32:58 2019
Host name : nazare079.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/BF/DZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=5.0 Atoms=1
B 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 2.600
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 5.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 5 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
Atomic type no. 2
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
9 : 0.00000000 0.00000000 0.95389468 Isotope 1
5 : 0.00000000 0.00000000 -1.64610532 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
B 11.009305
F 18.998403
Total mass: 30.007708 amu
Natural abundance: 80.100 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVDZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
B 1 5.0000 27 15 [9s4p1d|3s2p1d]
F 1 9.0000 27 15 [9s4p1d|3s2p1d]
----------------------------------------------------------------------
total: 2 14.0000 54 30
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
B : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.6461053207
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.9538946793
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 B z 3
2 F z 6
Symmetry B1 ( 2)
3 B x 1
4 F x 4
Symmetry B2 ( 3)
5 B y 2
6 F y 5
Interatomic separations (in Angstrom):
--------------------------------------
B F
------ ------
B : 0.000000
F : 1.375861 0.000000
Max interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr)
between atoms 2 and 1, "F " and "B ".
Min YX interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F B 1.375861
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 13.194506 0.000000 1.000000 0.000000
IC 13.194506 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 38302.23 MHz ( 1.277625 cm-1)
@ Nuclear repulsion energy : 17.307692307692 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 16 6 6 2
Symmetry A1 ( 1)
1 B s 1
2 B s 2
3 B s 3
4 B pz 6
5 B pz 9
6 B dxx 10
7 B dyy 13
8 B dzz 15
9 F s 16
10 F s 17
11 F s 18
12 F pz 21
13 F pz 24
14 F dxx 25
15 F dyy 28
16 F dzz 30
Symmetry B1 ( 2)
17 B px 4
18 B px 7
19 B dxz 12
20 F px 19
21 F px 22
22 F dxz 27
Symmetry B2 ( 3)
23 B py 5
24 B py 8
25 B dyz 14
26 F py 20
27 F py 23
28 F dyz 29
Symmetry A2 ( 4)
29 B dxy 11
30 F dxy 26
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z 0.35452551 0.90111391 3.00579245
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: 0.08 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
-26.384203 -7.700657 -1.704983 -0.801002 -0.404147
-0.190108
Huckel EWMO eigenvalues for symmetry : 2
-0.761039 -0.278861
Huckel EWMO eigenvalues for symmetry : 3
-0.761039 -0.278861
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 15:32:58 2019
Host name : nazare079.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 30 | 16 6 6 2
@ Number of basis functions 30 | 16 6 6 2
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 5 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -123.975762683 1.33D+00 -1.24D+02 5 1 1 0
Virial theorem: -V/T = 1.996871
@ MULPOP B 0.39; F -0.39;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -124.088383406 3.50D-01 -1.13D-01 5 1 1 0
Virial theorem: -V/T = 2.004958
@ MULPOP B 0.21; F -0.21;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -124.097987973 1.61D-01 -9.60D-03 5 1 1 0
Virial theorem: -V/T = 2.000528
@ MULPOP B 0.25; F -0.25;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -124.099807279 4.92D-02 -1.82D-03 5 1 1 0
Virial theorem: -V/T = 2.002620
@ MULPOP B 0.23; F -0.23;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -124.100080129 1.39D-02 -2.73D-04 5 1 1 0
Virial theorem: -V/T = 2.002161
@ MULPOP B 0.23; F -0.23;
5 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 6 -124.100112892 2.33D-03 -3.28D-05 5 1 1 0
Virial theorem: -V/T = 2.002165
@ MULPOP B 0.23; F -0.23;
-----------------------------------------------------------------------------
@ 7 -124.100113636 2.32D-04 -7.45D-07 5 1 1 0
Virial theorem: -V/T = 2.002178
@ MULPOP B 0.23; F -0.23;
-----------------------------------------------------------------------------
@ 8 -124.100113647 3.44D-05 -1.05D-08 5 1 1 0
Virial theorem: -V/T = 2.002176
@ MULPOP B 0.23; F -0.23;
-----------------------------------------------------------------------------
@ 9 -124.100113647 4.25D-06 -1.26D-10 5 1 1 0
Virial theorem: -V/T = 2.002176
@ MULPOP B 0.23; F -0.23;
-----------------------------------------------------------------------------
@ 10 -124.100113647 6.22D-07 -1.48D-12 5 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -124.100113647130 6.22D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 14
Orbital occupations : 5 1 1 0
Sym Hartree-Fock orbital energies
1 A1 -26.35458034 -7.74259335 -1.64510202 -0.80358750 -0.41722937
0.23392873 0.43954114 0.63308125 0.87695295 1.11714496
1.64890113 1.67910469 2.29220002 3.94293103 4.35999999
8.08685195
2 B1 -0.69972498 0.08605979 0.46561390 0.99089425 1.54890288
4.08539784
3 B2 -0.69972498 0.08605979 0.46561390 0.99089425 1.54890288
4.08539784
4 A2 0.87695295 3.94293103
E(LUMO) : 0.08605979 au (symmetry 2)
- E(HOMO) : -0.41722937 au (symmetry 1)
------------------------------------------
gap : 0.50328916 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.031 0.008
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -124.100113647130
@ Nuclear repulsion: 17.307692307692
@ Electronic energy: -141.407805954822
@ Final gradient norm: 0.000000622442
Date and time (Linux) : Wed Oct 9 15:32:58 2019
Host name : nazare079.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :s 0.0002 1.0007 -0.0148 -0.0023 0.0031 0.0801 0.5894
2 B :s 0.0007 0.0054 0.1585 -0.5050 -0.7915 0.1109 2.5788
3 B :s 0.0001 0.0002 -0.0687 0.2378 -0.1397 -0.7890 -3.4566
4 B :pz 0.0008 0.0077 0.1425 -0.3034 0.5031 -0.2371 -0.6115
5 B :pz 0.0000 -0.0040 -0.0636 0.1747 -0.1084 -1.0343 0.6642
6 B :dxx -0.0000 -0.0014 -0.0095 0.0102 -0.0078 0.0106 0.1779
7 B :dyy -0.0000 -0.0014 -0.0095 0.0102 -0.0078 0.0106 0.1779
8 B :dzz 0.0002 0.0006 0.0184 -0.0327 0.0302 0.0040 0.1946
9 F :s 1.0006 0.0003 -0.0038 0.0016 0.0007 -0.0337 0.0013
10 F :s 0.0037 0.0020 0.9414 0.2261 0.0816 0.2000 0.0434
11 F :s -0.0023 -0.0056 -0.0365 0.1043 0.0148 0.7254 0.0447
12 F :pz -0.0011 -0.0016 -0.0906 0.8394 -0.2640 -0.1543 0.0818
13 F :pz 0.0013 0.0034 0.0218 -0.0488 -0.0004 -0.1168 0.0259
14 F :dxx -0.0006 0.0002 -0.0012 0.0021 -0.0014 -0.0164 -0.0016
15 F :dyy -0.0006 0.0002 -0.0012 0.0021 -0.0014 -0.0164 -0.0016
16 F :dzz -0.0006 0.0003 0.0067 -0.0146 0.0031 -0.0114 -0.0028
Orbital 8 9 10 11 12 13 14
1 B :s 0.2638 -0.0000 0.3452 0.1973 0.1324 -0.2477 0.0000
2 B :s 1.3656 -0.0000 1.7625 -0.5136 1.9708 -0.7474 0.0000
3 B :s -1.4309 0.0000 -0.7038 -1.0392 0.0720 0.0448 -0.0000
4 B :pz 1.4727 -0.0000 1.5327 0.5659 -0.5313 -1.3750 0.0000
5 B :pz -1.4443 0.0000 -0.6138 -0.5291 0.0234 0.0730 0.0000
6 B :dxx 0.1509 -0.4993 -0.3766 0.5771 -0.4579 0.0067 -0.0378
7 B :dyy 0.1509 0.4993 -0.3766 0.5771 -0.4579 0.0067 0.0378
8 B :dzz -0.2160 -0.0000 0.6490 0.3255 -1.0654 -0.4868 -0.0000
9 F :s -0.0465 -0.0000 -0.0280 -0.0890 -0.0040 -0.7391 0.0000
10 F :s -0.2657 -0.0000 -0.4344 -0.3962 0.0649 -2.9041 0.0000
11 F :s 0.4977 0.0000 -0.8147 0.5034 0.7341 5.0541 -0.0000
12 F :pz 0.5567 -0.0000 -0.1462 -1.0525 -0.7856 0.1816 0.0000
13 F :pz -0.0770 -0.0000 1.2971 1.5990 0.4561 -1.1665 -0.0000
14 F :dxx -0.0203 -0.0101 -0.0179 -0.0267 -0.0117 -0.1089 0.5007
15 F :dyy -0.0203 0.0101 -0.0179 -0.0267 -0.0117 -0.1089 -0.5007
16 F :dzz 0.0105 0.0000 0.0118 -0.0164 0.0307 -0.2350 -0.0000
Orbital 15
1 B :s -0.2646
2 B :s -1.1794
3 B :s 0.6557
4 B :pz -1.1203
5 B :pz 0.4657
6 B :dxx 0.0754
7 B :dyy 0.0754
8 B :dzz -0.2673
9 F :s -0.2435
10 F :s -0.9715
11 F :s 1.7494
12 F :pz 0.1213
13 F :pz -0.7876
14 F :dxx -0.2994
15 F :dyy -0.2994
16 F :dzz 0.5985
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 B :px -0.1774 -0.6580 1.6850 0.0047 -0.1732 0.1924
2 B :px 0.0324 -0.4230 -1.7786 -0.1312 -0.2130 -0.0524
3 B :dxz -0.0453 -0.0022 0.0178 -1.0805 -0.4252 0.2839
4 F :px -0.9286 0.2881 -0.0669 0.3870 -1.3103 0.0998
5 F :px -0.0152 0.1098 0.0491 0.0791 1.9149 -0.2702
6 F :dxz 0.0151 0.0062 -0.0165 0.0285 0.0436 1.0211
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 B :py -0.1774 -0.6580 1.6850 0.0047 -0.1732 0.1924
2 B :py 0.0324 -0.4230 -1.7786 -0.1312 -0.2130 -0.0524
3 B :dyz -0.0453 -0.0022 0.0178 -1.0805 -0.4252 0.2839
4 F :py -0.9286 0.2881 -0.0669 0.3870 -1.3103 0.0998
5 F :py -0.0152 0.1098 0.0491 0.0791 1.9149 -0.2702
6 F :dyz 0.0151 0.0062 -0.0165 0.0285 0.0436 1.0211
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2
1 B :dxy -0.9987 -0.0756
2 F :dxy -0.0202 1.0013
Total CPU time used in SIRIUS : 0.06 seconds
Total wall time used in SIRIUS : 0.01 seconds
Date and time (Linux) : Wed Oct 9 15:32:58 2019
Host name : nazare079.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 65
Number of t2 amplitudes : 3837
Total number of amplitudes in ccsd : 3902
Iter. 1: Coupled cluster MP2 energy : -124.3625528944344154
Iter. 1: Coupled cluster CC2 energy : -124.3621111267565311
Iter. 2: Coupled cluster CC2 energy : -124.3668455938434647
Iter. 3: Coupled cluster CC2 energy : -124.3689998628666018
Iter. 4: Coupled cluster CC2 energy : -124.3690757066696051
Iter. 5: Coupled cluster CC2 energy : -124.3690636291172780
Iter. 6: Coupled cluster CC2 energy : -124.3690679163107689
Iter. 7: Coupled cluster CC2 energy : -124.3690694658673124
Iter. 8: Coupled cluster CC2 energy : -124.3690687271266029
Iter. 9: Coupled cluster CC2 energy : -124.3690686960796370
Iter. 10: Coupled cluster CC2 energy : -124.3690687562071986
Iter. 11: Coupled cluster CC2 energy : -124.3690687506791335
CC2 energy converged to within 0.10D-07 is -124.369068750679
Final 2-norm of the CC vector function: 4.04507398D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.1001136471
Total MP2 energy: -124.3625528944
Total CC2 energy: -124.3690687507
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3902
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 45
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 61
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3804603828 10.3528536535
2 0.3838037124 10.4438302781
3 0.4352000765 11.8423964891
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.988608367861161
@@ 1 2 -123.985265038323860
@@ 1 3 -123.933868674208171
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4042 %
Double Excitation Contribution : 5.5958 %
||T1||/||T2|| : 4.1074
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.673617 |
| 3 3 | 1 1 | 61 | | -0.673617 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 4 | 56 36 | 1576 | 0.052479 |
| 3 1 3 1 | 1 3 1 4 | 61 36 | 1866 | -0.052479 |
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.092503 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.092503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.194324
Printed all double excitations greater than 0.047311
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3363 %
Double Excitation Contribution : 4.6637 %
||T1||/||T2|| : 4.5213
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.759697 |
| 2 2 | 1 1 | 56 | | 0.416426 |
| 3 3 | 1 1 | 61 | | 0.416426 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.060278 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.044906 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.044906 |
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.058295 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.097120 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.058295 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.195281
Printed all double excitations greater than 0.043191
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.8424 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4646 %
Double Excitation Contribution : 6.5354 %
||T1||/||T2|| : 3.7817
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | -0.539322 |
| 2 2 | 1 1 | 56 | | 0.547504 |
| 3 3 | 1 1 | 61 | | 0.547504 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.080527 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.134155 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.080527 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.193354
Printed all double excitations greater than 0.051129
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 7739
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 45
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 61
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3355977378 9.1320789825
2 0.3591443723 9.7728155028
3 0.3709071358 10.0928965793
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.033471012907128
@@ 1 2 -124.009924378330112
@@ 1 3 -123.998161614849735
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4081 %
Double Excitation Contribution (+/-): 0.2023 % / 0.3896 %
||T1||/||T2|| : 12.9594
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.934082 |
| 1 1 | 3 5 | 47 | | -0.250739 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.024055 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.015689 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.015689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.199407
Printed all double excitations greater than 0.015387
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1011 %
Double Excitation Contribution (+/-): 0.9931 % / 0.9057 %
||T1||/||T2|| : 7.1877
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.669639 |
| 3 3 | 1 1 | 61 | | 0.669639 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.066844 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9494
Printed all single excitations greater than 0.198092
Printed all double excitations greater than 0.027560
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8729 %
Double Excitation Contribution (+/-): 0.5767 % / 1.5503 %
||T1||/||T2|| : 6.7833
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | -0.684643 |
| 3 3 | 1 1 | 61 | | 0.684643 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.077154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.197862
Printed all double excitations greater than 0.029169
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2366389311 6.4392728724
2 0.4980047588 13.5513988292
3 0.5464123201 14.8686355788
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.132429819609769
@@ 2 2 -123.871063991913232
@@ 2 3 -123.822656430597902
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3279 %
Double Excitation Contribution : 2.6721 %
||T1||/||T2|| : 6.0352
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.959144 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.041647 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.035335 |
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.052907 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.047262 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.046481 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.044680 |
| 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.046481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.197310
Printed all double excitations greater than 0.032693
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4655 %
Double Excitation Contribution : 6.5345 %
||T1||/||T2|| : 3.7820
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.922067 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 5 3 | 23 27 | 1011 | 0.075712 |
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.101379 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.092184 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.066200 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9376
Printed all single excitations greater than 0.193355
Printed all double excitations greater than 0.051125
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0612 %
Double Excitation Contribution : 3.9388 %
||T1||/||T2|| : 4.9384
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 | 26 | | 0.578469 |
| 2 1 | 2 5 | 22 | | 0.768405 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.103866 |
| 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.071759 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.058708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.196022
Printed all double excitations greater than 0.039693
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1202651837 3.2725821206
2 0.4646890731 12.6448329064
3 0.5256507995 14.3036858660
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.248803566985444
@@ 2 2 -123.904379677576244
@@ 2 3 -123.843417951158585
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7102 %
Double Excitation Contribution (+/-): 0.0653 % / 0.2244 %
||T1||/||T2|| : 18.5506
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.961925 |
| 2 1 | 2 5 | 22 | | -0.259883 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.016588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9966
Printed all single excitations greater than 0.199710
Printed all double excitations greater than 0.010766
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9069 %
Double Excitation Contribution (+/-): 0.6479 % / 1.4452 %
||T1||/||T2|| : 6.8394
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.946509 |
| 2 1 | 2 4 | 17 | | -0.219798 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 5 3 | 23 27 | (-) 1011 | -0.034908 |
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.048159 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | -0.044574 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.048826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.197896
Printed all double excitations greater than 0.028935
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0603 %
Double Excitation Contribution (+/-): 0.2451 % / 0.6946 %
||T1||/||T2|| : 10.2672
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 | 26 | | 0.600248 |
| 2 1 | 2 5 | 22 | | 0.754756 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 1 2 5 | 9 45 | (-) 1681 | 0.033489 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | (+) 1686 | -0.025305 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | (-) 1686 | 0.029600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.199058
Printed all double excitations greater than 0.019388
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2366389311 6.4392728724
2 0.4980047588 13.5513988292
3 0.5464123201 14.8686355788
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.132429819609769
@@ 3 2 -123.871063991913232
@@ 3 3 -123.822656430597917
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3279 %
Double Excitation Contribution : 2.6721 %
||T1||/||T2|| : 6.0352
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.959144 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.035335 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.041647 |
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.052907 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.047262 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.046481 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.044680 |
| 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.046481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.197310
Printed all double excitations greater than 0.032693
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4655 %
Double Excitation Contribution : 6.5345 %
||T1||/||T2|| : 3.7820
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.922067 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 5 3 | 23 27 | 1011 | 0.075712 |
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.092184 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.101379 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.066200 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9376
Printed all single excitations greater than 0.193355
Printed all double excitations greater than 0.051125
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0612 %
Double Excitation Contribution : 3.9388 %
||T1||/||T2|| : 4.9384
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 | 28 | | 0.578469 |
| 3 1 | 2 5 | 22 | | 0.768405 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.103866 |
| 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.058708 |
| 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.071759 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.196022
Printed all double excitations greater than 0.039693
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1202651837 3.2725821206
2 0.4646890731 12.6448329064
3 0.5256507995 14.3036858660
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.248803566985444
@@ 3 2 -123.904379677576244
@@ 3 3 -123.843417951158600
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7102 %
Double Excitation Contribution (+/-): 0.0653 % / 0.2244 %
||T1||/||T2|| : 18.5506
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.961925 |
| 3 1 | 2 5 | 22 | | -0.259883 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.016588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9966
Printed all single excitations greater than 0.199710
Printed all double excitations greater than 0.010766
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9069 %
Double Excitation Contribution (+/-): 0.6479 % / 1.4452 %
||T1||/||T2|| : 6.8394
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.946509 |
| 3 1 | 2 4 | 17 | | -0.219798 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 5 3 | 23 27 | (-) 1011 | -0.034908 |
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.048826 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.048159 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | 0.044574 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.197896
Printed all double excitations greater than 0.028935
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0603 %
Double Excitation Contribution (+/-): 0.2451 % / 0.6946 %
||T1||/||T2|| : 10.2672
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 | 28 | | 0.600248 |
| 3 1 | 2 5 | 22 | | 0.754756 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 4 5 5 | 25 48 | (-) 1811 | 0.029600 |
| 1 1 3 1 | 3 4 1 5 | 30 48 | (-) 1816 | 0.033489 |
| 2 1 3 2 | 1 5 1 1 | 16 30 | (+) 3066 | 0.025305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.199058
Printed all double excitations greater than 0.019388
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2764
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no.801
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3804606512 10.3528609556
2 0.3809762398 10.3668908359
3 0.7548518711 20.5405642862
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.988608099515076
@@ 4 2 -123.988092510885593
@@ 4 3 -123.614216879576901
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7111 %
Double Excitation Contribution : 7.2889 %
||T1||/||T2|| : 3.5665
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.667549 |
| 3 2 | 1 1 | 11 | | 0.667549 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.095508 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.087828 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.087828 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.095508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.192573
Printed all double excitations greater than 0.053996
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3866 %
Double Excitation Contribution : 6.6134 %
||T1||/||T2|| : 3.7578
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.669759 |
| 3 2 | 1 1 | 11 | | -0.669759 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 2 3 4 | 6 35 | 2130 | -0.052111 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.084128 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.084128 |
| 3 1 2 1 | 1 7 1 5 | 11 51 | 2455 | 0.052111 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.084128 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.084128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.193274
Printed all double excitations greater than 0.051433
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9371 %
Double Excitation Contribution : 8.0629 %
||T1||/||T2|| : 3.3768
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 17 | | 0.664629 |
| 3 2 | 2 1 | 12 | | 0.664629 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 1 5 1 4 | 11 38 | 2195 | 0.059127 |
| 3 1 2 1 | 1 6 1 4 | 11 39 | 2215 | -0.095458 |
| 2 1 3 1 | 1 6 1 4 | 16 39 | 2220 | -0.088339 |
| 2 1 3 1 | 1 10 1 5 | 16 54 | 2520 | 0.059127 |
| 2 1 3 1 | 1 11 1 5 | 16 55 | 2540 | -0.088339 |
| 4 2 1 2 | 1 1 1 1 | 1 56 | 2545 | -0.095458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.191768
Printed all double excitations greater than 0.056790
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5508
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3709104427 10.0929865638
2 0.3796164452 10.3298889437
3 0.7560167778 20.5722630090
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.998158307979324
@@ 4 2 -123.989452305443535
@@ 4 3 -123.613051972912345
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8731 %
Double Excitation Contribution (+/-): 0.5767 % / 1.5502 %
||T1||/||T2|| : 6.7835
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.684644 |
| 3 2 | 1 1 | 11 | | 0.684644 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.040542 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.036607 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.036607 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.040542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.197862
Printed all double excitations greater than 0.029168
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3299 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6350 %
Double Excitation Contribution (+/-): 0.5998 % / 1.7652 %
||T1||/||T2|| : 6.4253
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | -0.684926 |
| 3 2 | 1 1 | 11 | | 0.684926 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.046908 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.039011 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.039011 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.046908 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.197621
Printed all double excitations greater than 0.030757
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1531 %
Double Excitation Contribution (+/-): 0.8282 % / 2.0187 %
||T1||/||T2|| : 5.8417
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 17 | | 0.683121 |
| 3 2 | 2 1 | 12 | | 0.683121 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 3 1 4 | 12 36 | (+) 2156 | 0.036148 |
| 3 1 2 1 | 1 6 1 4 | 11 39 | (-) 2215 | 0.047930 |
| 2 1 3 1 | 1 6 1 4 | 16 39 | (-) 2220 | 0.044268 |
| 2 1 3 1 | 1 11 1 5 | 16 55 | (+) 2540 | -0.036148 |
| 2 1 3 1 | 1 11 1 5 | 16 55 | (-) 2540 | 0.044268 |
| 4 2 1 2 | 1 1 1 1 | 1 56 | (-) 2545 | 0.047930 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.197133
Printed all double excitations greater than 0.033746
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 65
Number of t2 amplitudes : 3837
Total number of amplitudes in ccsd : 3902
Iter. 1: Coupled cluster RSTAR energy : -124.3690687506791335
Iter. 1: Coupled cluster CCSD energy : -124.3678982648444276
Iter. 2: Coupled cluster CCSD energy : -124.3762001395264605
Iter. 3: Coupled cluster CCSD energy : -124.3784300333793453
Iter. 4: Coupled cluster CCSD energy : -124.3781144101552769
Iter. 5: Coupled cluster CCSD energy : -124.3781116982484320
Iter. 6: Coupled cluster CCSD energy : -124.3780615836490995
Iter. 7: Coupled cluster CCSD energy : -124.3780552913199102
Iter. 8: Coupled cluster CCSD energy : -124.3780539288286491
Iter. 9: Coupled cluster CCSD energy : -124.3780542484896188
Iter. 10: Coupled cluster CCSD energy : -124.3780539368337372
Iter. 11: Coupled cluster CCSD energy : -124.3780539743167566
Iter. 12: Coupled cluster CCSD energy : -124.3780539571341279
Iter. 13: Coupled cluster CCSD energy : -124.3780539527247839
CCSD energy converged to within 0.10D-07 is -124.378053952725
Final 2-norm of the CC vector function: 1.87933997D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.1001136471
Total RSTAR energy: -124.3690687507
Total CCSD energy: -124.3780539527
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3902
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3831721680 10.4266450815
2 0.3942962537 10.7293468529
3 0.4506928767 12.2639770288
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.994881784742375
@@ 1 2 -123.983757698989862
@@ 1 3 -123.927361076016780
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4266 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.7461 %
Double Excitation Contribution : 13.2539 %
||T1||/||T2|| : 2.5583
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.643175 |
| 3 3 | 1 1 | 61 | | -0.643175 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.171200 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | -0.091392 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.171200 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.091392 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9501
Printed all single excitations greater than 0.186275
Printed all double excitations greater than 0.072812
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7221 %
Double Excitation Contribution : 5.2779 %
||T1||/||T2|| : 4.2364
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.881204 |
| 2 2 | 1 1 | 56 | | 0.273174 |
| 3 3 | 1 1 | 61 | | 0.273174 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.054164 |
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.099476 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | 0.065895 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.055369 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.055369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.194651
Printed all double excitations greater than 0.045947
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.9081 %
Double Excitation Contribution : 76.0919 %
||T1||/||T2|| : 0.5605
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 4 5 | 48 | | 0.227667 |
| 2 2 | 1 1 | 56 | | 0.299628 |
| 3 3 | 1 1 | 61 | | -0.299628 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.534448 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.280442 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.534448 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.280442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.097792
Printed all double excitations greater than 0.174461
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 7739
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3437349463 9.3535036903
2 0.3653219951 9.9409171678
3 0.3798096235 10.3351455917
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.034319006420304
@@ 1 2 -124.012731957669786
@@ 1 3 -123.998244329223397
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0636 %
Double Excitation Contribution (+/-): 0.2080 % / 0.7283 %
||T1||/||T2|| : 10.2856
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.946735 |
| 1 1 | 3 5 | 47 | | -0.253160 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.033892 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | 0.025855 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.020057 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.020057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.199061
Printed all double excitations greater than 0.019353
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0332 %
Double Excitation Contribution (+/-): 0.7949 % / 1.1719 %
||T1||/||T2|| : 7.0600
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.676663 |
| 3 3 | 1 1 | 61 | | 0.676663 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.030508 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.030508 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.047468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.198023
Printed all double excitations greater than 0.028049
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9163 %
Double Excitation Contribution (+/-): 0.5381 % / 1.5457 %
||T1||/||T2|| : 6.8550
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | -0.683745 |
| 3 3 | 1 1 | 61 | | 0.683745 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | -0.030261 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.030261 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.058136 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.197905
Printed all double excitations greater than 0.028870
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2374676584 6.4618236898
2 0.5036886748 13.7060660531
3 0.5376203928 14.6293950663
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.140586294336742
@@ 2 2 -123.874365277889723
@@ 2 3 -123.840433559973661
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9119 %
Double Excitation Contribution : 5.0881 %
||T1||/||T2|| : 4.3190
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.946739 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.102733 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.085995 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.064774 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.058828 |
| 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.064774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.194845
Printed all double excitations greater than 0.045114
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1091 %
Double Excitation Contribution : 10.8909 %
||T1||/||T2|| : 2.8604
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.882560 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.083508 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.090286 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | 0.068061 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.154937 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.082420 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.072496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9136
Printed all single excitations greater than 0.188795
Printed all double excitations greater than 0.066003
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.6838 %
Double Excitation Contribution : 12.3162 %
||T1||/||T2|| : 2.6682
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 | 26 | | 0.297174 |
| 2 1 | 2 5 | 22 | | 0.855243 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.116736 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.266995 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.114916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.187279
Printed all double excitations greater than 0.070189
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1286468087 3.5006577403
2 0.4725109377 12.8576766689
3 0.5279184203 14.3653909668
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.249407143975574
@@ 2 2 -123.905543015034681
@@ 2 3 -123.850135532406412
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5002 %
Double Excitation Contribution (+/-): 0.0664 % / 0.4335 %
||T1||/||T2|| : 14.1092
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.960817 |
| 2 1 | 2 5 | 22 | | -0.260408 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.022387 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.023462 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.020324 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.014173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.199500
Printed all double excitations greater than 0.014140
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8577 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6020 %
Double Excitation Contribution (+/-): 0.5344 % / 1.8636 %
||T1||/||T2|| : 6.3798
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.944796 |
| 2 1 | 2 4 | 17 | | -0.226802 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.035527 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.032903 |
| 2 1 1 1 | 4 3 1 4 | 4 36 | (+) 1334 | -0.035937 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | (-) 1020 | -0.038756 |
| 1 1 2 1 | 9 5 1 3 | 34 27 | (-) 1022 | 0.034687 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.038613 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.032488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.197587
Printed all double excitations greater than 0.030971
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3654 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6216 %
Double Excitation Contribution (+/-): 0.3012 % / 2.0772 %
||T1||/||T2|| : 6.4067
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 | 26 | | 0.909608 |
| 2 1 | 2 5 | 22 | | 0.309702 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.062377 |
| 2 1 1 1 | 4 1 2 5 | 9 45 | (-) 1681 | 0.043906 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | (-) 1686 | 0.035508 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.043158 |
| 1 1 2 1 | 11 11 1 4 | 36 44 | (-) 1670 | -0.035486 |
| 4 3 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.032108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.197607
Printed all double excitations greater than 0.030844
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2374676584 6.4618236898
2 0.5036886748 13.7060660531
3 0.5376203928 14.6293950663
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.140586294336742
@@ 3 2 -123.874365277889723
@@ 3 3 -123.840433559973675
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9119 %
Double Excitation Contribution : 5.0881 %
||T1||/||T2|| : 4.3190
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.946739 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.102733 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.085995 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.064774 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.058828 |
| 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.064774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.194845
Printed all double excitations greater than 0.045114
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1091 %
Double Excitation Contribution : 10.8909 %
||T1||/||T2|| : 2.8604
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.882560 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.083508 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.090286 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.082420 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | 0.068061 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.154937 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.072496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9136
Printed all single excitations greater than 0.188795
Printed all double excitations greater than 0.066003
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.6838 %
Double Excitation Contribution : 12.3162 %
||T1||/||T2|| : 2.6682
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 | 28 | | 0.297174 |
| 3 1 | 2 5 | 22 | | 0.855243 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.116736 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.266995 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.114916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.187279
Printed all double excitations greater than 0.070189
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1286468087 3.5006577403
2 0.4725109377 12.8576766689
3 0.5279184203 14.3653909668
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.249407143975574
@@ 3 2 -123.905543015034681
@@ 3 3 -123.850135532406398
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5002 %
Double Excitation Contribution (+/-): 0.0664 % / 0.4335 %
||T1||/||T2|| : 14.1092
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.960817 |
| 3 1 | 2 5 | 22 | | -0.260408 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.022387 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.023462 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.020324 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.014173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.199500
Printed all double excitations greater than 0.014140
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8577 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6020 %
Double Excitation Contribution (+/-): 0.5344 % / 1.8636 %
||T1||/||T2|| : 6.3798
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.944796 |
| 3 1 | 2 4 | 17 | | -0.226802 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.032903 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.035527 |
| 3 1 1 1 | 4 3 1 4 | 4 36 | (+) 1334 | -0.035937 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.038613 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | (-) 1020 | -0.038756 |
| 1 1 3 1 | 7 5 1 3 | 34 27 | (-) 1022 | 0.034687 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.032488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.197587
Printed all double excitations greater than 0.030971
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3654 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6216 %
Double Excitation Contribution (+/-): 0.3012 % / 2.0772 %
||T1||/||T2|| : 6.4067
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 | 28 | | 0.909608 |
| 3 1 | 2 5 | 22 | | 0.309702 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.062377 |
| 3 1 1 1 | 4 4 3 5 | 14 48 | (-) 1800 | -0.035486 |
| 3 1 1 1 | 5 4 5 5 | 25 48 | (-) 1811 | 0.035508 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | -0.043158 |
| 1 1 3 1 | 3 4 1 5 | 30 48 | (-) 1816 | 0.043906 |
| 3 1 2 2 | 1 5 1 1 | 11 30 | (-) 3061 | 0.032108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.197607
Printed all double excitations greater than 0.030844
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2764
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3831714518 10.4266255934
2 0.3918571410 10.6629752183
3 0.4506934284 12.2639920406
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.994882500919090
@@ 4 2 -123.986196811756770
@@ 4 3 -123.927360524342731
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4266 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.1156 %
Double Excitation Contribution : 18.8844 %
||T1||/||T2|| : 2.0725
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.621948 |
| 3 2 | 1 1 | 11 | | 0.621948 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.331095 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.088379 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.088379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9481
Printed all single excitations greater than 0.180128
Printed all double excitations greater than 0.086912
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6394 %
Double Excitation Contribution : 6.3606 %
||T1||/||T2|| : 3.8369
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.669847 |
| 3 2 | 1 1 | 11 | | -0.669847 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.066400 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | -0.053646 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.066400 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.066400 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | 0.053646 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.066400 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.193535
Printed all double excitations greater than 0.050440
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.1850 %
Double Excitation Contribution : 84.8150 %
||T1||/||T2|| : 0.4231
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.238785 |
| 3 2 | 1 1 | 11 | | 0.238785 |
| 4 1 | 1 5 | 9 | | 0.181452 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.851881 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.223510 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.223510 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.077936
Printed all double excitations greater than 0.184190
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5508
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3777071914 10.2779355043
2 0.3798081751 10.3351061796
3 0.4286683557 11.6646593249
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.000346761317061
@@ 4 2 -123.998245777592956
@@ 4 3 -123.949385597051702
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4339 %
Double Excitation Contribution (+/-): 0.6614 % / 8.9047 %
||T1||/||T2|| : 3.0747
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | -0.658277 |
| 3 2 | 1 1 | 11 | | 0.658277 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.249136 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.069399 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.069399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.190193
Printed all double excitations greater than 0.061858
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9162 %
Double Excitation Contribution (+/-): 0.5380 % / 1.5458 %
||T1||/||T2|| : 6.8549
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.683748 |
| 3 2 | 1 1 | 11 | | 0.683748 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.032055 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | 0.030262 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | 0.030262 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.032055 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.197905
Printed all double excitations greater than 0.028871
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.6647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 54.9083 %
Double Excitation Contribution (+/-): 0.9836 % / 44.1081 %
||T1||/||T2|| : 1.1035
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | -0.512949 |
| 3 2 | 1 1 | 11 | | 0.512949 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.604860 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.167895 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.167895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.148200
Printed all double excitations greater than 0.134301
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 65
Number of t2 amplitudes : 3837
Total number of amplitudes in ccsd : 3902
Iter. 1: Coupled cluster RSTAR energy : -124.3780539527247839
Iter. 1: Coupled cluster CC3 energy : -124.3859745813451241
Iter. 2: Coupled cluster CC3 energy : -124.3854125026177968
Iter. 3: Coupled cluster CC3 energy : -124.3859932576142029
Iter. 4: Coupled cluster CC3 energy : -124.3861201370088878
Iter. 5: Coupled cluster CC3 energy : -124.3861237249718812
Iter. 6: Coupled cluster CC3 energy : -124.3861197620689012
Iter. 7: Coupled cluster CC3 energy : -124.3861201015773759
Iter. 8: Coupled cluster CC3 energy : -124.3861199339451389
Iter. 9: Coupled cluster CC3 energy : -124.3861199403607856
CC3 energy converged to within 0.10D-07 is -124.386119940361
Final 2-norm of the CC vector function: 1.57219177D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.1001136471
Total RSTAR energy: -124.3780539527
Total CC3 energy: -124.3861199404
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3902
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.450693
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3752890932 10.2121357041
2 0.3845298725 10.4635900995
3 0.4227980805 11.5049210119
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.010830847190277
@@ 1 2 -124.001590067909561
@@ 1 3 -123.963321859854915
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.2738 %
Double Excitation Contribution : 23.7262 %
||T1||/||T2|| : 1.7930
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.600074 |
| 3 3 | 1 1 | 61 | | -0.600074 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.251914 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | -0.129602 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.251914 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.129602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9385
Printed all single excitations greater than 0.174670
Printed all double excitations greater than 0.097419
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7641 %
Double Excitation Contribution : 7.2359 %
||T1||/||T2|| : 3.5805
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.877710 |
| 2 2 | 1 1 | 56 | | 0.261819 |
| 3 3 | 1 1 | 61 | | 0.261819 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.058219 |
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.101273 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | 0.067278 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.075266 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.075266 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.073237 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.192628
Printed all double excitations greater than 0.053799
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.5049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 37.4564 %
Double Excitation Contribution : 62.5436 %
||T1||/||T2|| : 0.7739
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 4 5 | 48 | | 0.178874 |
| 2 2 | 1 1 | 56 | | 0.404170 |
| 3 3 | 1 1 | 61 | | -0.404170 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.472823 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.238422 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.472823 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.238422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.122403
Printed all double excitations greater than 0.158169
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= 0.422798
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.375461 10.216823
2 0.384726 10.468940
3 0.423090 11.512859
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= 0.423090
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.375461 10.216803
2 0.384725 10.468902
3 0.423087 11.512786
Converged root to diff. 0.000003 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -123.963032822527452
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.4486 %
Double Excitation Contribution : 23.5514 %
||T1||/||T2|| : 1.8017
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.600807 |
| 3 3 | 1 1 | 61 | | -0.600807 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.250740 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | -0.129068 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.250740 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.129068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9386
Printed all single excitations greater than 0.174870
Printed all double excitations greater than 0.097060
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4689 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7958 %
Double Excitation Contribution : 7.2042 %
||T1||/||T2|| : 3.5890
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.877718 |
| 2 2 | 1 1 | 56 | | 0.262092 |
| 3 3 | 1 1 | 61 | | 0.262092 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.058176 |
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.101271 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | 0.067271 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.074971 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.074971 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.072622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.192661
Printed all double excitations greater than 0.053681
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.5128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 37.2852 %
Double Excitation Contribution : 62.7148 %
||T1||/||T2|| : 0.7711
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 4 5 | 48 | | 0.179455 |
| 2 2 | 1 1 | 56 | | 0.403051 |
| 3 3 | 1 1 | 61 | | -0.403051 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.473756 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.239040 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.473756 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.239040 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.122123
Printed all double excitations greater than 0.158385
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= 0.384725
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.375687 10.222974
2 0.384983 10.475933
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= 0.384983
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.375687 10.222965
2 0.384982 10.475901
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.001137666430196
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2230 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.6816 %
Double Excitation Contribution : 23.3184 %
||T1||/||T2|| : 1.8134
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.601786 |
| 3 3 | 1 1 | 61 | | -0.601786 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.249172 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | -0.128352 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.249172 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.128352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9388
Printed all single excitations greater than 0.175136
Printed all double excitations greater than 0.096578
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8373 %
Double Excitation Contribution : 7.1627 %
||T1||/||T2|| : 3.6002
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.877779 |
| 2 2 | 1 1 | 56 | | 0.262370 |
| 3 3 | 1 1 | 61 | | 0.262370 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.058142 |
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.101273 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | 0.067284 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.074561 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.074561 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.071797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.192704
Printed all double excitations greater than 0.053526
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.375687
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.375735 10.224263
Converged root to diff. -0.000048 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.010385166910751
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.7031 %
Double Excitation Contribution : 23.2969 %
||T1||/||T2|| : 1.8145
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.601877 |
| 3 3 | 1 1 | 61 | | -0.601877 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.249085 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | -0.128328 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.249085 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.128328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9389
Printed all single excitations greater than 0.175161
Printed all double excitations greater than 0.096534
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 7739
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.379810
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3365981565 9.1593017610
2 0.3653546820 9.9418066257
3 0.3782292597 10.2921417063
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.049521783855695
@@ 1 2 -124.020765258326435
@@ 1 3 -124.007890680616754
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7580 %
Double Excitation Contribution (+/-): 0.2745 % / 0.9676 %
||T1||/||T2|| : 8.9171
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.954018 |
| 1 1 | 3 5 | 47 | | -0.248589 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.034845 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | 0.026672 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.024624 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.025826 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.024624 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.025826 |
| 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | -0.024556 |
| 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | -0.024556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.198754
Printed all double excitations greater than 0.022289
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9112 %
Double Excitation Contribution (+/-): 1.4952 % / 1.5935 %
||T1||/||T2|| : 5.6014
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.674581 |
| 3 3 | 1 1 | 61 | | 0.674581 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.036829 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.040369 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.036829 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.040369 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.078201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.196887
Printed all double excitations greater than 0.035150
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6774 %
Double Excitation Contribution (+/-): 0.7970 % / 2.5256 %
||T1||/||T2|| : 5.3941
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | -0.678222 |
| 3 3 | 1 1 | 61 | | 0.678222 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | -0.039100 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.038469 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.039100 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.038469 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.090209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.196649
Printed all double excitations greater than 0.036456
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= 0.378229
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.336604 9.159450
2 0.365346 9.941566
3 0.378221 10.291908
Converged root to diff. 0.000009 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -124.007899276513939
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7580 %
Double Excitation Contribution (+/-): 0.2745 % / 0.9675 %
||T1||/||T2|| : 8.9171
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.954013 |
| 1 1 | 3 5 | 47 | | -0.248588 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.034844 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | 0.026672 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.024626 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.025824 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.024626 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.025824 |
| 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | -0.024555 |
| 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | -0.024555 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.198754
Printed all double excitations greater than 0.022289
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9416 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9112 %
Double Excitation Contribution (+/-): 1.4952 % / 1.5935 %
||T1||/||T2|| : 5.6014
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.674579 |
| 3 3 | 1 1 | 61 | | 0.674579 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.036828 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.040370 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.036828 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.040370 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.078201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.196887
Printed all double excitations greater than 0.035150
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6774 %
Double Excitation Contribution (+/-): 0.7970 % / 2.5256 %
||T1||/||T2|| : 5.3941
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | -0.678222 |
| 3 3 | 1 1 | 61 | | 0.678222 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | -0.039100 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.038469 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.039100 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.038469 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.090209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.196649
Printed all double excitations greater than 0.036456
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= 0.365346
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.336648 9.160664
2 0.365365 9.942081
Converged root to diff. -0.000019 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.020755190021632
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7580 %
Double Excitation Contribution (+/-): 0.2745 % / 0.9675 %
||T1||/||T2|| : 8.9173
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.954001 |
| 1 1 | 3 5 | 47 | | -0.248585 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.034844 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | 0.026672 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.024628 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.025822 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.024628 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.025822 |
| 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | -0.024554 |
| 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | -0.024554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.198754
Printed all double excitations greater than 0.022289
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9421 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9204 %
Double Excitation Contribution (+/-): 1.4885 % / 1.5912 %
||T1||/||T2|| : 5.6099
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.674605 |
| 3 3 | 1 1 | 61 | | 0.674605 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.036771 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.040316 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.036771 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.040316 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.077916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.196896
Printed all double excitations greater than 0.035098
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.336648
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.336805 9.164927
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.336805
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.336804 9.164913
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.049315589544264
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7641 %
Double Excitation Contribution (+/-): 0.2726 % / 0.9633 %
||T1||/||T2|| : 8.9393
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.953992 |
| 1 1 | 3 5 | 47 | | -0.248679 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.034834 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | 0.026665 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.024513 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.025697 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.024513 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.025697 |
| 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | -0.024463 |
| 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | -0.024463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.198760
Printed all double excitations greater than 0.022234
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.537620
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2347997586 6.3892264429
2 0.4873649459 13.2618747946
3 0.5343512106 14.5404360940
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.151320181787725
@@ 2 2 -123.898754994413252
@@ 2 3 -123.851768729787238
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2152 %
Double Excitation Contribution : 5.7848 %
||T1||/||T2|| : 4.0357
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.945694 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.048476 |
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.110028 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.089933 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.064997 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.059382 |
| 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.064997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.194129
Printed all double excitations greater than 0.048103
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2619 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.7615 %
Double Excitation Contribution : 26.2385 %
||T1||/||T2|| : 1.6767
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.799769 |
| 2 1 | 2 5 | 22 | | 0.207307 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.319011 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.182233 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.168624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9198
Printed all single excitations greater than 0.171769
Printed all double excitations greater than 0.102447
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.5569 %
Double Excitation Contribution : 16.4431 %
||T1||/||T2|| : 2.2542
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 | 26 | | 0.285153 |
| 2 1 | 1 4 | 16 | | -0.195964 |
| 2 1 | 2 5 | 22 | | 0.832097 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.176043 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.275619 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.136783 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.182819
Printed all double excitations greater than 0.081100
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= 0.534351
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.234809 6.389469
2 0.487409 13.263064
3 0.534359 14.540658
Converged root to diff. -0.000008 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -123.851760558098917
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2153 %
Double Excitation Contribution : 5.7847 %
||T1||/||T2|| : 4.0357
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.945689 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.048467 |
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.110029 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.089932 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.064996 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.059382 |
| 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.064996 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.194129
Printed all double excitations greater than 0.048103
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.7754 %
Double Excitation Contribution : 26.2246 %
||T1||/||T2|| : 1.6773
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.799855 |
| 2 1 | 2 5 | 22 | | 0.207254 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.318934 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.182170 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.168596 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9198
Printed all single excitations greater than 0.171785
Printed all double excitations greater than 0.102420
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5407 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.5569 %
Double Excitation Contribution : 16.4431 %
||T1||/||T2|| : 2.2542
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 | 26 | | 0.285147 |
| 2 1 | 1 4 | 16 | | -0.195927 |
| 2 1 | 2 5 | 22 | | 0.832105 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.176036 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.275625 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.136782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.182819
Printed all double excitations greater than 0.081100
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= 0.487409
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.234950 6.393311
2 0.487979 13.278577
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= 0.487979
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.234948 6.393270
2 0.487972 13.278405
Converged root to diff. 0.000006 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -123.898147534761151
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2316 %
Double Excitation Contribution : 5.7684 %
||T1||/||T2|| : 4.0418
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.945727 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.048161 |
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.109917 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.089894 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.064988 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.059361 |
| 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.064988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.194146
Printed all double excitations greater than 0.048035
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.3613 %
Double Excitation Contribution : 25.6387 %
||T1||/||T2|| : 1.7030
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.803018 |
| 2 1 | 2 5 | 22 | | 0.207263 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.313977 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.178688 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.165574 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9196
Printed all single excitations greater than 0.172466
Printed all double excitations greater than 0.101269
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.234948
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.235610 6.411265
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.235610
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.235608 6.411228
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -124.150511649829980
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3050 %
Double Excitation Contribution : 5.6950 %
||T1||/||T2|| : 4.0693
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.945856 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.109347 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.089685 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.064977 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.059286 |
| 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.064977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.194221
Printed all double excitations greater than 0.047729
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.527918
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1283221066 3.4918221452
2 0.4606502374 12.5349305953
3 0.4900042261 13.3336932613
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.257797833766134
@@ 2 2 -123.925469702998228
@@ 2 3 -123.896115714244928
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4918 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3776 %
Double Excitation Contribution (+/-): 0.0867 % / 0.5357 %
||T1||/||T2|| : 12.6359
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.962099 |
| 2 1 | 2 5 | 22 | | -0.253621 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.025354 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.024399 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.021866 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.020221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.199377
Printed all double excitations greater than 0.015779
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.0506 %
Double Excitation Contribution (+/-): 3.5702 % / 10.3792 %
||T1||/||T2|| : 2.4837
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.893978 |
| 2 1 | 2 4 | 17 | | -0.216801 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.160531 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.175939 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.206754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.185527
Printed all double excitations greater than 0.074698
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 58.5788 %
Double Excitation Contribution (+/-): 10.6263 % / 30.7950 %
||T1||/||T2|| : 1.1892
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 | 26 | | 0.221793 |
| 2 1 | 1 4 | 16 | | 0.663340 |
| 2 1 | 2 4 | 17 | | -0.174485 |
| 2 1 | 2 5 | 22 | | -0.226952 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.168070 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | -0.296216 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.211245 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.412321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9496
Printed all single excitations greater than 0.153074
Printed all double excitations greater than 0.128719
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= 0.490004
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.128389 3.493634
2 0.461315 12.553010
3 0.491200 13.366231
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= 0.491200
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.128387 3.493591
2 0.461304 12.552732
3 0.491167 13.365343
Converged root to diff. 0.000033 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -123.894952615135765
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3796 %
Double Excitation Contribution (+/-): 0.0863 % / 0.5341 %
||T1||/||T2|| : 12.6560
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.962077 |
| 2 1 | 2 5 | 22 | | -0.253737 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.025337 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.024391 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.021857 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.020114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.199379
Printed all double excitations greater than 0.015754
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.0272 %
Double Excitation Contribution (+/-): 3.2951 % / 9.6777 %
||T1||/||T2|| : 2.5901
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.899036 |
| 2 1 | 2 4 | 17 | | -0.218158 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.152621 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.168819 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.197215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.186577
Printed all double excitations greater than 0.072036
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3653 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 56.5194 %
Double Excitation Contribution (+/-): 11.1470 % / 32.3336 %
||T1||/||T2|| : 1.1401
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 | 26 | | 0.229613 |
| 2 1 | 1 4 | 16 | | 0.643586 |
| 2 1 | 2 4 | 17 | | -0.169898 |
| 2 1 | 2 5 | 22 | | -0.233640 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.171207 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | -0.304268 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.218985 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.423741 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9486
Printed all single excitations greater than 0.150359
Printed all double excitations greater than 0.131880
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= 0.461304
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.128439 3.494997
2 0.461775 12.565546
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= 0.461775
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.128438 3.494983
2 0.461775 12.565544
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -123.924344681813793
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3812 %
Double Excitation Contribution (+/-): 0.0860 % / 0.5327 %
||T1||/||T2|| : 12.6731
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.962058 |
| 2 1 | 2 5 | 22 | | -0.253834 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.025317 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.024382 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.021846 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.020037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.199380
Printed all double excitations greater than 0.015733
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.7372 %
Double Excitation Contribution (+/-): 3.0960 % / 9.1668 %
||T1||/||T2|| : 2.6748
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.902662 |
| 2 1 | 2 4 | 17 | | -0.219129 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.146629 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.163474 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.189920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.187336
Printed all double excitations greater than 0.070037
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.128438
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.128917 3.508010
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.128917
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.128917 3.508000
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -124.257203317512904
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5080 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3965 %
Double Excitation Contribution (+/-): 0.0834 % / 0.5201 %
||T1||/||T2|| : 12.8330
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.961881 |
| 2 1 | 2 5 | 22 | | -0.254754 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.025115 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.024317 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.021745 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.019256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.199396
Printed all double excitations greater than 0.015538
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.537620
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2347997586 6.3892264429
2 0.4873649459 13.2618747946
3 0.5343512106 14.5404360940
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.151320181787710
@@ 3 2 -123.898754994413252
@@ 3 3 -123.851768729787253
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2152 %
Double Excitation Contribution : 5.7848 %
||T1||/||T2|| : 4.0357
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.945694 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.048476 |
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.110028 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.089933 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.064997 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.059382 |
| 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.064997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.194129
Printed all double excitations greater than 0.048103
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2619 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.7615 %
Double Excitation Contribution : 26.2385 %
||T1||/||T2|| : 1.6767
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.799769 |
| 3 1 | 2 5 | 22 | | 0.207307 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.182233 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.319011 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.168624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9198
Printed all single excitations greater than 0.171769
Printed all double excitations greater than 0.102447
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.5569 %
Double Excitation Contribution : 16.4431 %
||T1||/||T2|| : 2.2542
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 | 28 | | 0.285153 |
| 3 1 | 1 4 | 16 | | -0.195964 |
| 3 1 | 2 5 | 22 | | 0.832097 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.176043 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.275619 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.136783 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.182819
Printed all double excitations greater than 0.081100
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= 0.534351
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.234809 6.389469
2 0.487409 13.263064
3 0.534359 14.540658
Converged root to diff. -0.000008 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -123.851760558098917
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2153 %
Double Excitation Contribution : 5.7847 %
||T1||/||T2|| : 4.0357
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.945689 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.048467 |
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.110029 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.089932 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.064996 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.059382 |
| 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.064996 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.194129
Printed all double excitations greater than 0.048103
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.7754 %
Double Excitation Contribution : 26.2246 %
||T1||/||T2|| : 1.6773
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.799855 |
| 3 1 | 2 5 | 22 | | 0.207254 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.182170 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.318934 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.168596 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9198
Printed all single excitations greater than 0.171785
Printed all double excitations greater than 0.102420
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5407 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.5569 %
Double Excitation Contribution : 16.4431 %
||T1||/||T2|| : 2.2542
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 | 28 | | 0.285147 |
| 3 1 | 1 4 | 16 | | -0.195927 |
| 3 1 | 2 5 | 22 | | 0.832105 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.176036 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.275625 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.136782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.182819
Printed all double excitations greater than 0.081100
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= 0.487409
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.234950 6.393311
2 0.487979 13.278577
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= 0.487979
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.234948 6.393270
2 0.487972 13.278405
Converged root to diff. 0.000006 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -123.898147534761151
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2316 %
Double Excitation Contribution : 5.7684 %
||T1||/||T2|| : 4.0418
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.945727 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.048161 |
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.109917 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.089894 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.064988 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.059361 |
| 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.064988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.194146
Printed all double excitations greater than 0.048035
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.3613 %
Double Excitation Contribution : 25.6387 %
||T1||/||T2|| : 1.7030
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.803018 |
| 3 1 | 2 5 | 22 | | 0.207263 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.178688 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.313977 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.165574 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9196
Printed all single excitations greater than 0.172466
Printed all double excitations greater than 0.101269
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.234948
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.235610 6.411265
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.235610
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.235608 6.411228
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -124.150511649829980
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3050 %
Double Excitation Contribution : 5.6950 %
||T1||/||T2|| : 4.0693
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.945856 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.109347 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.089685 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.064977 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.059286 |
| 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.064977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.194221
Printed all double excitations greater than 0.047729
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.527918
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1283221066 3.4918221452
2 0.4606502374 12.5349305953
3 0.4900042261 13.3336932613
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.257797833766134
@@ 3 2 -123.925469702998228
@@ 3 3 -123.896115714244928
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4918 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3776 %
Double Excitation Contribution (+/-): 0.0867 % / 0.5357 %
||T1||/||T2|| : 12.6359
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.962099 |
| 3 1 | 2 5 | 22 | | -0.253621 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.025354 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.024399 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.021866 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.020221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.199377
Printed all double excitations greater than 0.015779
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.0506 %
Double Excitation Contribution (+/-): 3.5702 % / 10.3792 %
||T1||/||T2|| : 2.4837
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.893978 |
| 3 1 | 2 4 | 17 | | -0.216801 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.175939 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.160531 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.206754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.185527
Printed all double excitations greater than 0.074698
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 58.5788 %
Double Excitation Contribution (+/-): 10.6263 % / 30.7950 %
||T1||/||T2|| : 1.1892
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 | 28 | | 0.221793 |
| 3 1 | 1 4 | 16 | | 0.663340 |
| 3 1 | 2 4 | 17 | | -0.174485 |
| 3 1 | 2 5 | 22 | | -0.226952 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.211245 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | -0.168070 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | 0.296216 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.412321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9496
Printed all single excitations greater than 0.153074
Printed all double excitations greater than 0.128719
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= 0.490004
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.128389 3.493634
2 0.461315 12.553010
3 0.491200 13.366231
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= 0.491200
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.128387 3.493591
2 0.461304 12.552732
3 0.491167 13.365343
Converged root to diff. 0.000033 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -123.894952615135765
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3796 %
Double Excitation Contribution (+/-): 0.0863 % / 0.5341 %
||T1||/||T2|| : 12.6560
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.962077 |
| 3 1 | 2 5 | 22 | | -0.253737 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.025337 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.024391 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.021857 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.020114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.199379
Printed all double excitations greater than 0.015754
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.0272 %
Double Excitation Contribution (+/-): 3.2951 % / 9.6777 %
||T1||/||T2|| : 2.5901
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.899036 |
| 3 1 | 2 4 | 17 | | -0.218158 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.168819 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.152621 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.197215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.186577
Printed all double excitations greater than 0.072036
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3653 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 56.5194 %
Double Excitation Contribution (+/-): 11.1470 % / 32.3336 %
||T1||/||T2|| : 1.1401
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 | 28 | | 0.229613 |
| 3 1 | 1 4 | 16 | | 0.643586 |
| 3 1 | 2 4 | 17 | | -0.169898 |
| 3 1 | 2 5 | 22 | | -0.233640 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.218985 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | -0.171207 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | 0.304268 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.423741 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9486
Printed all single excitations greater than 0.150359
Printed all double excitations greater than 0.131880
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= 0.461304
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.128439 3.494997
2 0.461775 12.565546
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= 0.461775
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.128438 3.494983
2 0.461775 12.565544
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -123.924344681813793
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3812 %
Double Excitation Contribution (+/-): 0.0860 % / 0.5327 %
||T1||/||T2|| : 12.6731
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.962058 |
| 3 1 | 2 5 | 22 | | -0.253834 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.025317 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.024382 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.021846 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.020037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.199380
Printed all double excitations greater than 0.015733
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.7372 %
Double Excitation Contribution (+/-): 3.0960 % / 9.1668 %
||T1||/||T2|| : 2.6748
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.902662 |
| 3 1 | 2 4 | 17 | | -0.219129 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.163474 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.146629 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.189920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.187336
Printed all double excitations greater than 0.070037
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.128438
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.128917 3.508010
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.128917
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.128917 3.508000
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -124.257203317512904
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5080 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3965 %
Double Excitation Contribution (+/-): 0.0834 % / 0.5201 %
||T1||/||T2|| : 12.8330
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.961881 |
| 3 1 | 2 5 | 22 | | -0.254754 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.025115 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.024317 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.021745 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.019256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.199396
Printed all double excitations greater than 0.015538
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2764
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.450693
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3752890344 10.2121341052
2 0.3881453238 10.5619715344
3 0.4227987890 11.5049402911
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.010830905948723
@@ 4 2 -123.997974616590213
@@ 4 3 -123.963321151357107
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 66.5229 %
Double Excitation Contribution : 33.4771 %
||T1||/||T2|| : 1.4097
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.560406 |
| 3 2 | 1 1 | 11 | | 0.560406 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.470530 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.121036 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.121036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9374
Printed all single excitations greater than 0.163123
Printed all double excitations greater than 0.115719
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6937 %
Double Excitation Contribution : 10.3063 %
||T1||/||T2|| : 2.9501
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.654264 |
| 3 2 | 1 1 | 11 | | -0.654264 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.098683 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | -0.073840 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.098683 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.098683 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | 0.073840 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.098683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9518
Printed all single excitations greater than 0.189414
Printed all double excitations greater than 0.064207
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.5049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.7168 %
Double Excitation Contribution : 74.2832 %
||T1||/||T2|| : 0.5884
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 | 16 | | 0.334895 |
| 3 2 | 1 1 | 11 | | 0.334895 |
| 4 1 | 1 5 | 9 | | 0.148217 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.783572 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.197559 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.197559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.101424
Printed all double excitations greater than 0.172375
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= 0.422799
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.375460 10.216792
2 0.388239 10.564522
3 0.423089 11.512830
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= 0.423089
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.375459 10.216749
2 0.388238 10.564498
3 0.423086 11.512748
Converged root to diff. 0.000003 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -123.963034214991865
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2167 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 66.7544 %
Double Excitation Contribution : 33.2456 %
||T1||/||T2|| : 1.4170
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.561423 |
| 3 2 | 1 1 | 11 | | 0.561423 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.468593 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.120604 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.120604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9376
Printed all single excitations greater than 0.163407
Printed all double excitations greater than 0.115318
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7599 %
Double Excitation Contribution : 10.2401 %
||T1||/||T2|| : 2.9607
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.654522 |
| 3 2 | 1 1 | 11 | | -0.654522 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.098148 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | -0.073587 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.098148 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.098148 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | 0.073587 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.098148 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9519
Printed all single excitations greater than 0.189483
Printed all double excitations greater than 0.064000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.5127 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.5696 %
Double Excitation Contribution : 74.4304 %
||T1||/||T2|| : 0.5861
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.333773 |
| 3 2 | 1 1 | 11 | | 0.333773 |
| 4 1 | 1 5 | 9 | | 0.148617 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.784682 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.197963 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.197963 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.101133
Printed all double excitations greater than 0.172546
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= 0.388238
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.375667 10.222418
2 0.388354 10.567641
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= 0.388354
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.375666 10.222402
2 0.388353 10.567633
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 -123.997766576547988
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 67.0341 %
Double Excitation Contribution : 32.9659 %
||T1||/||T2|| : 1.4260
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.562653 |
| 3 2 | 1 1 | 11 | | 0.562653 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.466250 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.120077 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.120077 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9378
Printed all single excitations greater than 0.163749
Printed all double excitations greater than 0.114832
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5676 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8398 %
Double Excitation Contribution : 10.1602 %
||T1||/||T2|| : 2.9736
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.654834 |
| 3 2 | 1 1 | 11 | | -0.654834 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.097514 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | -0.073243 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.097514 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.097514 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | 0.073243 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.097514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9520
Printed all single excitations greater than 0.189568
Printed all double excitations greater than 0.063750
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.375666
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.375738 10.224348
Converged root to diff. -0.000072 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.010382043642480
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 67.0710 %
Double Excitation Contribution : 32.9290 %
||T1||/||T2|| : 1.4272
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.562816 |
| 3 2 | 1 1 | 11 | | 0.562816 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.466074 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.120058 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.120058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9379
Printed all single excitations greater than 0.163794
Printed all double excitations greater than 0.114768
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5508
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.428668
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3631093725 9.8807086453
2 0.3781221009 10.2892257652
3 0.4022220120 10.9450177050
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.023010567863309
@@ 4 2 -124.007997839484361
@@ 4 3 -123.983897928407941
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 69.3454 %
Double Excitation Contribution (+/-): 1.5473 % / 29.1073 %
||T1||/||T2|| : 1.5040
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | -0.575558 |
| 3 2 | 1 1 | 11 | | 0.575558 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.480376 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.130522 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.130522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.166548
Printed all double excitations greater than 0.110733
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6401 %
Double Excitation Contribution (+/-): 0.8036 % / 2.5563 %
||T1||/||T2|| : 5.3631
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.678065 |
| 3 2 | 1 1 | 11 | | 0.678065 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.048819 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | 0.039319 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | -0.038736 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.042373 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.042373 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | 0.039319 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | -0.038736 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.048819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.196611
Printed all double excitations greater than 0.036660
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9450 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.4148 %
Double Excitation Contribution (+/-): 1.1457 % / 16.4395 %
||T1||/||T2|| : 2.1649
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | -0.627068 |
| 3 2 | 1 1 | 11 | | 0.627068 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.335914 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.090638 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.090638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.181565
Printed all double excitations greater than 0.083869
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= 0.402222
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.363377 9.887994
2 0.378171 10.290558
3 0.402450 10.951218
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= 0.402450
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.363376 9.887953
2 0.378172 10.290592
3 0.402449 10.951197
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -123.983670848164707
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 69.7146 %
Double Excitation Contribution (+/-): 1.5299 % / 28.7555 %
||T1||/||T2|| : 1.5172
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | -0.577094 |
| 3 2 | 1 1 | 11 | | 0.577094 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.477320 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.129740 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.129740 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.166991
Printed all double excitations greater than 0.110064
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6595 %
Double Excitation Contribution (+/-): 0.8002 % / 2.5403 %
||T1||/||T2|| : 5.3792
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.678140 |
| 3 2 | 1 1 | 11 | | 0.678140 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.048541 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | 0.039213 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | -0.038631 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.042101 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.042101 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | 0.039213 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | -0.038631 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.048541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.196631
Printed all double excitations greater than 0.036554
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9512 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.2499 %
Double Excitation Contribution (+/-): 1.1434 % / 16.6067 %
||T1||/||T2|| : 2.1526
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | -0.626455 |
| 3 2 | 1 1 | 11 | | 0.626455 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.338361 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.091347 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.091347 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.181383
Printed all double excitations greater than 0.084262
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= 0.378172
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.363614 9.894453
2 0.378224 10.291988
Converged root to diff. -0.000051 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -124.007896313280625
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.0451 %
Double Excitation Contribution (+/-): 1.5141 % / 28.4407 %
||T1||/||T2|| : 1.5292
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | -0.578467 |
| 3 2 | 1 1 | 11 | | 0.578467 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.474569 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.129035 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.129035 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.167386
Printed all double excitations greater than 0.109462
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6775 %
Double Excitation Contribution (+/-): 0.7969 % / 2.5255 %
||T1||/||T2|| : 5.3943
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.678216 |
| 3 2 | 1 1 | 11 | | 0.678216 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.048302 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | 0.039104 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | -0.038512 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.041856 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.041856 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | 0.039104 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | -0.038512 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.048302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.196649
Printed all double excitations greater than 0.036455
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.363614
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.363753 9.898219
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.363753
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.363753 9.898220
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.022367029781577
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.2387 %
Double Excitation Contribution (+/-): 1.5049 % / 28.2565 %
||T1||/||T2|| : 1.5363
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | -0.579270 |
| 3 2 | 1 1 | 11 | | 0.579270 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.472951 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.128621 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.128621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.167617
Printed all double excitations greater than 0.109108
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -124.1001136471
Total MP2 energy: -124.3625528944
Total CC2 energy: -124.3690687507
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3804604 | 10.35285 | 83501.401 | 94.40 |
| ^1A1 | 2 | 0.3838037 | 10.44383 | 84235.178 | 95.34 |
| ^1A1 | 3 | 0.4352001 | 11.84240 | 95515.375 | 93.46 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3355977 | 9.13208 | 73655.189 | 99.41 |
| ^3A1 | 2 | 0.3591444 | 9.77282 | 78823.078 | 98.10 |
| ^3A1 | 3 | 0.3709071 | 10.09290 | 81404.706 | 97.87 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2366389 | 6.43927 | 51936.242 | 97.33 |
| ^1B1 | 2 | 0.4980048 | 13.55140 | 109299.410 | 93.47 |
| ^1B1 | 3 | 0.5464123 | 14.86864 | 119923.641 | 96.06 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1202652 | 3.27258 | 26395.157 | 99.71 |
| ^3B1 | 2 | 0.4646891 | 12.64483 | 101987.462 | 97.91 |
| ^3B1 | 3 | 0.5256508 | 14.30369 | 115367.014 | 99.06 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2366389 | 6.43927 | 51936.242 | 97.33 |
| ^1B2 | 2 | 0.4980048 | 13.55140 | 109299.410 | 93.47 |
| ^1B2 | 3 | 0.5464123 | 14.86864 | 119923.641 | 96.06 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1202652 | 3.27258 | 26395.157 | 99.71 |
| ^3B2 | 2 | 0.4646891 | 12.64483 | 101987.462 | 97.91 |
| ^3B2 | 3 | 0.5256508 | 14.30369 | 115367.014 | 99.06 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3804607 | 10.35286 | 83501.460 | 92.71 |
| ^1A2 | 2 | 0.3809762 | 10.36689 | 83614.619 | 93.39 |
| ^1A2 | 3 | 0.7548519 | 20.54056 | 165670.835 | 91.94 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3709104 | 10.09299 | 81405.432 | 97.87 |
| ^3A2 | 2 | 0.3796164 | 10.32989 | 83316.179 | 97.64 |
| ^3A2 | 3 | 0.7560168 | 20.57226 | 165926.502 | 97.15 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -123.9886083679
2 ^1A1 -123.9852650383
3 ^1A1 -123.9338686742
1 ^3A1 -124.0334710129
2 ^3A1 -124.0099243783
3 ^3A1 -123.9981616148
1 ^1B1 -124.1324298196
2 ^1B1 -123.8710639919
3 ^1B1 -123.8226564306
1 ^3B1 -124.2488035670
2 ^3B1 -123.9043796776
3 ^3B1 -123.8434179512
1 ^1B2 -124.1324298196
2 ^1B2 -123.8710639919
3 ^1B2 -123.8226564306
1 ^3B2 -124.2488035670
2 ^3B2 -123.9043796776
3 ^3B2 -123.8434179512
1 ^1A2 -123.9886080995
2 ^1A2 -123.9880925109
3 ^1A2 -123.6142168796
1 ^3A2 -123.9981583080
2 ^3A2 -123.9894523054
3 ^3A2 -123.6130519729
Total SCF energy: -124.1001136471
Total RSTAR energy: -124.3690687507
Total CCSD energy: -124.3780539527
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3831722 | 10.42665 | 84096.570 | 86.75 |
| ^1A1 | 2 | 0.3942963 | 10.72935 | 86538.024 | 94.72 |
| ^1A1 | 3 | 0.4506929 | 12.26398 | 98915.652 | 23.91 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3437349 | 9.35350 | 75441.100 | 99.06 |
| ^3A1 | 2 | 0.3653220 | 9.94092 | 80178.909 | 98.03 |
| ^3A1 | 3 | 0.3798096 | 10.33515 | 83358.576 | 97.92 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2374677 | 6.46182 | 52118.126 | 94.91 |
| ^1B1 | 2 | 0.5036887 | 13.70607 | 110546.885 | 89.11 |
| ^1B1 | 3 | 0.5376204 | 14.62940 | 117994.036 | 87.68 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1286468 | 3.50066 | 28234.711 | 99.50 |
| ^3B1 | 2 | 0.4725109 | 12.85768 | 103704.163 | 97.60 |
| ^3B1 | 3 | 0.5279184 | 14.36539 | 115864.700 | 97.62 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2374677 | 6.46182 | 52118.126 | 94.91 |
| ^1B2 | 2 | 0.5036887 | 13.70607 | 110546.885 | 89.11 |
| ^1B2 | 3 | 0.5376204 | 14.62940 | 117994.036 | 87.68 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1286468 | 3.50066 | 28234.711 | 99.50 |
| ^3B2 | 2 | 0.4725109 | 12.85768 | 103704.163 | 97.60 |
| ^3B2 | 3 | 0.5279184 | 14.36539 | 115864.700 | 97.62 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3831715 | 10.42663 | 84096.412 | 81.12 |
| ^1A2 | 2 | 0.3918571 | 10.66298 | 86002.701 | 93.64 |
| ^1A2 | 3 | 0.4506934 | 12.26399 | 98915.773 | 15.19 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3777072 | 10.27794 | 82897.146 | 90.43 |
| ^3A2 | 2 | 0.3798082 | 10.33511 | 83358.258 | 97.92 |
| ^3A2 | 3 | 0.4286684 | 11.66466 | 94081.828 | 54.91 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -123.9948817847
2 ^1A1 -123.9837576990
3 ^1A1 -123.9273610760
1 ^3A1 -124.0343190064
2 ^3A1 -124.0127319577
3 ^3A1 -123.9982443292
1 ^1B1 -124.1405862943
2 ^1B1 -123.8743652779
3 ^1B1 -123.8404335600
1 ^3B1 -124.2494071440
2 ^3B1 -123.9055430150
3 ^3B1 -123.8501355324
1 ^1B2 -124.1405862943
2 ^1B2 -123.8743652779
3 ^1B2 -123.8404335600
1 ^3B2 -124.2494071440
2 ^3B2 -123.9055430150
3 ^3B2 -123.8501355324
1 ^1A2 -123.9948825009
2 ^1A2 -123.9861968118
3 ^1A2 -123.9273605243
1 ^3A2 -124.0003467613
2 ^3A2 -123.9982457776
3 ^3A2 -123.9493855971
Total SCF energy: -124.1001136471
Total RSTAR energy: -124.3780539527
Total CC3 energy: -124.3861199404
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3757348 | 10.22426 | 82464.250 | 76.70 |
| ^1A1 | 2 | 0.3849823 | 10.47590 | 84493.842 | 92.84 |
| ^1A1 | 3 | 0.4230871 | 11.51279 | 92856.888 | 37.29 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3368044 | 9.16491 | 73920.010 | 98.76 |
| ^3A1 | 2 | 0.3653648 | 9.94208 | 80188.293 | 96.92 |
| ^3A1 | 3 | 0.3782207 | 10.29191 | 83009.840 | 96.68 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2356083 | 6.41123 | 51710.042 | 94.30 |
| ^1B1 | 2 | 0.4879724 | 13.27840 | 107097.563 | 74.36 |
| ^1B1 | 3 | 0.5343594 | 14.54066 | 117278.327 | 83.56 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1289166 | 3.50800 | 28293.928 | 99.40 |
| ^3B1 | 2 | 0.4617753 | 12.56554 | 101347.954 | 87.74 |
| ^3B1 | 3 | 0.4911673 | 13.36534 | 107798.767 | 56.52 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2356083 | 6.41123 | 51710.042 | 94.30 |
| ^1B2 | 2 | 0.4879724 | 13.27840 | 107097.563 | 74.36 |
| ^1B2 | 3 | 0.5343594 | 14.54066 | 117278.327 | 83.56 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1289166 | 3.50800 | 28293.928 | 99.40 |
| ^3B2 | 2 | 0.4617753 | 12.56554 | 101347.954 | 87.74 |
| ^3B2 | 3 | 0.4911673 | 13.36534 | 107798.767 | 56.52 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3757379 | 10.22435 | 82464.936 | 67.07 |
| ^1A2 | 2 | 0.3883534 | 10.56763 | 85233.711 | 89.84 |
| ^1A2 | 3 | 0.4230857 | 11.51275 | 92856.583 | 25.57 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3637529 | 9.89822 | 79834.535 | 70.24 |
| ^3A2 | 2 | 0.3782236 | 10.29199 | 83010.490 | 96.68 |
| ^3A2 | 3 | 0.4024491 | 10.95120 | 88327.365 | 82.25 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.0103851669
2 ^1A1 -124.0011376664
3 ^1A1 -123.9630328225
1 ^3A1 -124.0493155895
2 ^3A1 -124.0207551900
3 ^3A1 -124.0078992765
1 ^1B1 -124.1505116498
2 ^1B1 -123.8981475348
3 ^1B1 -123.8517605581
1 ^3B1 -124.2572033175
2 ^3B1 -123.9243446818
3 ^3B1 -123.8949526151
1 ^1B2 -124.1505116498
2 ^1B2 -123.8981475348
3 ^1B2 -123.8517605581
1 ^3B2 -124.2572033175
2 ^3B2 -123.9243446818
3 ^3B2 -123.8949526151
1 ^1A2 -124.0103820436
2 ^1A2 -123.9977665765
3 ^1A2 -123.9630342150
1 ^3A2 -124.0223670298
2 ^3A2 -124.0078963133
3 ^3A2 -123.9836708482
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1594.386 213.893
Date and time (Linux) : Wed Oct 9 15:36:32 2019
Host name : nazare079.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 26 minutes 35 seconds
Total wall time used in DALTON: 3 minutes 34 seconds
Date and time (Linux) : Wed Oct 9 15:36:32 2019
Host name : nazare079.cluster
Reference in New Issue Copy Permalink