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BSE-PES/Data/diatomics/BF/DZ/bf_bf-33.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 15:34:42 2019
Host name : nazare078.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/BF/DZ
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 3.300
*******************************************************************
*********** 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 1.21071248 Isotope 1
5 : 0.00000000 0.00000000 -2.08928752 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 -2.0892875224
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.2107124776
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 : 1.746285 0.000000
Max interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr)
between atoms 2 and 1, "F " and "B ".
Min YX interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F B 1.746285
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 21.255647 0.000000 1.000000 0.000000
IC 21.255647 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 23776.22 MHz ( 0.793089 cm-1)
@ Nuclear repulsion energy : 13.636363636364 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 0.44997469 1.14372150 3.81504427
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 28697 ( 26.5% )
HERMIT - Megabytes written: 0.330
Total CPU time used in HERMIT: 0.08 seconds
Total wall time used in HERMIT: 0.03 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-26.383225 -7.696234 -1.637940 -0.790072 -0.437012
-0.240617
Huckel EWMO eigenvalues for symmetry : 2
-0.743116 -0.296784
Huckel EWMO eigenvalues for symmetry : 3
-0.743116 -0.296784
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 15:34:42 2019
Host name : nazare078.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 30 | 16 6 6 2
@ Number of basis functions 30 | 16 6 6 2
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 5 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-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 -123.931546632 1.25D+00 -1.24D+02 5 1 1 0
Virial theorem: -V/T = 1.990181
@ MULPOP B 0.63; F -0.63;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -124.000379670 6.68D-01 -6.88D-02 5 1 1 0
Virial theorem: -V/T = 2.012833
@ MULPOP B 0.42; F -0.42;
2 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 3 -124.018264596 1.08D-01 -1.79D-02 5 1 1 0
Virial theorem: -V/T = 2.004069
@ MULPOP B 0.48; F -0.48;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -124.020440042 4.74D-02 -2.18D-03 5 1 1 0
Virial theorem: -V/T = 2.003831
@ MULPOP B 0.49; F -0.49;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -124.021060297 1.83D-02 -6.20D-04 5 1 1 0
Virial theorem: -V/T = 2.003863
@ MULPOP B 0.49; F -0.49;
5 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 6 -124.021168887 2.50D-03 -1.09D-04 5 1 1 0
Virial theorem: -V/T = 2.003856
@ MULPOP B 0.49; F -0.49;
-----------------------------------------------------------------------------
@ 7 -124.021170391 3.22D-04 -1.50D-06 5 1 1 0
Virial theorem: -V/T = 2.003847
@ MULPOP B 0.48; F -0.48;
-----------------------------------------------------------------------------
@ 8 -124.021170410 4.25D-05 -1.82D-08 5 1 1 0
Virial theorem: -V/T = 2.003847
@ MULPOP B 0.48; F -0.48;
-----------------------------------------------------------------------------
@ 9 -124.021170410 5.78D-06 -2.06D-10 5 1 1 0
Virial theorem: -V/T = 2.003846
@ MULPOP B 0.48; F -0.48;
-----------------------------------------------------------------------------
@ 10 -124.021170410 1.43D-06 -3.89D-12 5 1 1 0
Virial theorem: -V/T = 2.003846
@ MULPOP B 0.48; F -0.48;
-----------------------------------------------------------------------------
@ 11 -124.021170410 4.80D-07 -2.27D-13 5 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -124.021170409772 4.80D-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 -26.25307006 -7.81197279 -1.49508720 -0.66274713 -0.45745749
0.16368729 0.40739989 0.46756689 0.85333739 1.04594614
1.60990207 1.63257699 2.27086917 4.04444151 4.22112804
8.09956308
2 B1 -0.58241925 0.03629761 0.44267314 0.89248050 1.59777558
4.08192679
3 B2 -0.58241925 0.03629761 0.44267314 0.89248050 1.59777558
4.08192679
4 A2 0.85333739 4.04444151
E(LUMO) : 0.03629761 au (symmetry 2)
- E(HOMO) : -0.45745749 au (symmetry 1)
------------------------------------------
gap : 0.49375509 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.032 0.008
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -124.021170409772
@ Nuclear repulsion: 13.636363636364
@ Electronic energy: -137.657534046136
@ Final gradient norm: 0.000000480326
Date and time (Linux) : Wed Oct 9 15:34:42 2019
Host name : nazare078.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :s -0.0000 0.9997 -0.0044 -0.0182 -0.0126 0.0063 -0.6057
2 B :s -0.0001 -0.0003 0.0749 -0.6918 -0.8238 0.3364 -2.6333
3 B :s 0.0005 0.0030 -0.0163 0.1917 -0.0149 0.0669 3.5847
4 B :pz 0.0004 0.0035 0.0637 -0.1683 0.4350 0.6058 0.5259
5 B :pz 0.0002 -0.0022 -0.0158 0.0909 -0.0766 0.5587 -0.4593
6 B :dxx -0.0001 -0.0010 -0.0043 0.0014 -0.0048 0.0199 -0.1698
7 B :dyy -0.0001 -0.0010 -0.0043 0.0014 -0.0048 0.0199 -0.1698
8 B :dzz 0.0002 -0.0003 0.0085 -0.0175 0.0251 -0.0193 -0.1959
9 F :s 1.0004 0.0001 -0.0069 0.0039 -0.0019 0.0209 0.0004
10 F :s 0.0030 0.0007 0.9499 0.1728 0.0200 -0.1817 -0.0670
11 F :s -0.0015 -0.0011 0.0229 0.0334 0.0192 -0.4150 -0.1283
12 F :pz -0.0009 -0.0007 -0.0347 0.7023 -0.4731 0.3667 -0.0116
13 F :pz 0.0010 0.0012 -0.0028 0.0237 -0.0386 0.1394 0.0203
16 F :dzz -0.0006 -0.0000 0.0008 -0.0085 0.0021 0.0109 -0.0015
Orbital 8 9 10 11 12 13 14
1 B :s -0.2233 -0.0000 -0.0274 -0.0349 -0.1817 0.0719 0.0000
2 B :s -1.0613 -0.0000 0.1515 -1.7040 -1.8459 0.2285 0.0000
3 B :s 1.2917 0.0000 0.4037 -0.5330 0.2532 -0.6878 -0.0000
4 B :pz -1.5704 -0.0000 0.3362 0.4678 -0.2641 -0.6058 0.0000
5 B :pz 1.8189 0.0000 0.1351 -0.2883 0.3043 -0.3011 -0.0000
6 B :dxx -0.0561 -0.4999 -0.3929 0.6453 0.3605 0.1036 0.0131
7 B :dyy -0.0561 0.4999 -0.3929 0.6453 0.3605 0.1036 -0.0131
8 B :dzz 0.0090 -0.0000 0.6262 0.7270 0.5587 -0.4195 -0.0000
9 F :s 0.0368 0.0000 -0.0362 -0.0949 0.1231 -0.6752 0.0000
10 F :s 0.0784 0.0000 -0.4136 -0.4845 0.4877 -2.7269 0.0000
11 F :s -0.4937 -0.0000 -0.1736 0.4934 -0.8034 4.1875 -0.0000
12 F :pz -0.3385 -0.0000 0.0201 -0.7153 1.0848 0.4569 0.0000
13 F :pz 0.1038 0.0000 0.5850 1.2212 -1.1699 -1.1308 -0.0000
14 F :dxx 0.0181 -0.0045 -0.0119 -0.0303 0.0366 -0.1170 -0.5001
15 F :dyy 0.0181 0.0045 -0.0119 -0.0303 0.0366 -0.1170 0.5001
16 F :dzz 0.0013 -0.0000 -0.0021 -0.0103 0.0266 -0.1936 -0.0000
Orbital 15
1 B :s -0.0205
2 B :s 0.0137
3 B :s 0.1336
4 B :pz -0.3770
5 B :pz 0.1020
6 B :dxx -0.0174
7 B :dyy -0.0174
8 B :dzz -0.2689
9 F :s -0.1289
10 F :s -0.5315
11 F :s 0.7804
12 F :pz 0.1230
13 F :pz -0.4007
14 F :dxx -0.2920
15 F :dyy -0.2920
16 F :dzz 0.5888
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 B :px -0.1062 -0.7406 1.6555 -0.0684 -0.0075 0.0382
2 B :px -0.0176 -0.3053 -1.8094 0.1026 -0.2174 0.0142
3 B :dxz -0.0341 0.0086 0.0316 0.9927 -0.3456 0.1378
4 F :px -0.9309 0.2113 0.0156 -0.3325 -1.3320 0.0525
5 F :px -0.0470 0.0659 0.0666 0.1175 1.7622 -0.0973
6 F :dxz 0.0089 0.0042 -0.0051 -0.0266 0.0258 1.0044
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 B :py -0.1062 -0.7406 1.6555 -0.0684 -0.0075 0.0382
2 B :py -0.0176 -0.3053 -1.8094 0.1026 -0.2174 0.0142
3 B :dyz -0.0341 0.0086 0.0316 0.9927 -0.3456 0.1378
4 F :py -0.9309 0.2113 0.0156 -0.3325 -1.3320 0.0525
5 F :py -0.0470 0.0659 0.0666 0.1175 1.7622 -0.0973
6 F :dyz 0.0089 0.0042 -0.0051 -0.0266 0.0258 1.0044
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2
1 B :dxy -0.9998 -0.0262
2 F :dxy -0.0090 1.0001
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 15:34:42 2019
Host name : nazare078.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 : -124.2886497281230334
Iter. 1: Coupled cluster CC2 energy : -124.2877832103686444
Iter. 2: Coupled cluster CC2 energy : -124.2952292143306039
Iter. 3: Coupled cluster CC2 energy : -124.3002164652182984
Iter. 4: Coupled cluster CC2 energy : -124.3016396734149964
Iter. 5: Coupled cluster CC2 energy : -124.3018917621900101
Iter. 6: Coupled cluster CC2 energy : -124.3019254303595602
Iter. 7: Coupled cluster CC2 energy : -124.3019976710302927
Iter. 8: Coupled cluster CC2 energy : -124.3019918998167128
Iter. 9: Coupled cluster CC2 energy : -124.3019897761944321
Iter. 10: Coupled cluster CC2 energy : -124.3019912226724557
Iter. 11: Coupled cluster CC2 energy : -124.3019906612424563
Iter. 12: Coupled cluster CC2 energy : -124.3019907065532692
Iter. 13: Coupled cluster CC2 energy : -124.3019906439654818
Iter. 14: Coupled cluster CC2 energy : -124.3019905681915134
Iter. 15: Coupled cluster CC2 energy : -124.3019905491647563
Iter. 16: Coupled cluster CC2 energy : -124.3019905296414294
Iter. 17: Coupled cluster CC2 energy : -124.3019905298403245
CC2 energy converged to within 0.10D-07 is -124.301990529840
Final 2-norm of the CC vector function: 2.06488316D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0211704098
Total MP2 energy: -124.2886497281
Total CC2 energy: -124.3019905298
+--------------------------------------------+
! 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. 61
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 45
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2123075547 5.7771824405
2 0.2133427381 5.8053512141
3 0.3620090524 9.8507674134
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.089682975180281
@@ 1 2 -124.088647791768665
@@ 1 3 -123.939981477401844
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7623 %
Double Excitation Contribution : 9.2377 %
||T1||/||T2|| : 3.1345
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 | | -0.665982 |
| 3 3 | 1 1 | 61 | | 0.665982 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | -0.068428 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.082499 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | 0.068428 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.082499 |
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.122256 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.122256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.190539
Printed all double excitations greater than 0.060787
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.6359 %
Double Excitation Contribution : 12.3641 %
||T1||/||T2|| : 2.6623
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 | | 0.638920 |
| 3 3 | 1 1 | 61 | | 0.638920 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | -0.078569 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.078569 |
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.118607 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.199852 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.118607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9470
Printed all single excitations greater than 0.187228
Printed all double excitations greater than 0.070325
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5545 %
Double Excitation Contribution : 5.4455 %
||T1||/||T2|| : 4.1670
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 | | 0.928216 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 45 34 | 1024 | 0.072967 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | 0.082934 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | 0.082934 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.062640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9405
Printed all single excitations greater than 0.194478
Printed all double excitations greater than 0.046671
--------------------------
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. 61
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 45
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2053585974 5.5880916954
2 0.2110016123 5.7416459400
3 0.2474749051 6.7341347240
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.096631932412208
@@ 1 2 -124.090988917584951
@@ 1 3 -124.054515624778332
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4354 %
Double Excitation Contribution (+/-): 2.0240 % / 1.5407 %
||T1||/||T2|| : 5.2013
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 | | 0.684962 |
| 3 3 | 1 1 | 61 | | 0.684962 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | -0.044582 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.040286 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | -0.044582 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.040286 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.094715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.196403
Printed all double excitations greater than 0.037761
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7416 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1558 %
Double Excitation Contribution (+/-): 1.1144 % / 2.7298 %
||T1||/||T2|| : 5.0013
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 | | -0.685449 |
| 3 3 | 1 1 | 61 | | 0.685449 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.043889 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.042230 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | -0.043889 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.042230 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.105483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.196118
Printed all double excitations greater than 0.039213
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.7341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1686 %
Double Excitation Contribution (+/-): 0.2472 % / 0.5842 %
||T1||/||T2|| : 10.9217
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 | | 0.955569 |
| 1 1 | 3 5 | 47 | | -0.249207 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 45 34 | (-) 1024 | 0.019517 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | (+) 1574 | 0.025066 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.029511 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | (+) 1864 | 0.025066 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.029511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.199167
Printed all double excitations greater than 0.018236
*******************************************************************************
--------------------------
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. 16
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1970227707 5.3612623120
2 0.3331923769 9.0666257826
3 0.3738588166 10.1732158992
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.104967759128414
@@ 2 2 -123.968798152978479
@@ 2 3 -123.928131713223706
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0210 %
Double Excitation Contribution : 5.9790 %
||T1||/||T2|| : 3.9655
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 | | -0.272858 |
| 2 1 | 1 5 | 21 | | 0.914409 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 5 3 | 21 27 | 1009 | -0.061997 |
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.092662 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.081372 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | 0.091450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.193929
Printed all double excitations greater than 0.048904
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0666 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7314 %
Double Excitation Contribution : 8.2686 %
||T1||/||T2|| : 3.3308
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 | | 0.925828 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 11 5 4 | 25 44 | 1659 | 0.077296 |
| 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.138592 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.115686 |
| 1 1 2 1 | 2 11 1 4 | 27 44 | 1661 | -0.058247 |
| 1 1 2 1 | 11 11 1 4 | 36 44 | 1670 | -0.103431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.191553
Printed all double excitations greater than 0.057510
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7180 %
Double Excitation Contribution : 7.2820 %
||T1||/||T2|| : 3.5683
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 | | -0.197583 |
| 2 1 | 1 4 | 16 | | 0.880396 |
| 2 1 | 1 5 | 21 | | 0.305740 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 5 3 | 21 27 | 1009 | 0.056232 |
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.073155 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.067842 |
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.093897 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.064071 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.095077 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.079354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.192580
Printed all double excitations greater than 0.053970
*******************************************************************************
--------------------------
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. 16
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1076214263 2.9285279791
2 0.2991401159 8.1400166269
3 0.3176278690 8.6430939803
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.194369103581948
@@ 2 2 -124.002850413921408
@@ 2 3 -123.984362660799206
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3868 %
Double Excitation Contribution (+/-): 0.1467 % / 0.4665 %
||T1||/||T2|| : 12.7309
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 | | 0.962063 |
| 2 1 | 2 5 | 22 | | -0.224994 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.017722 |
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.018566 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.018924 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.023435 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.199386
Printed all double excitations greater than 0.015662
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2230 %
Double Excitation Contribution (+/-): 0.7181 % / 2.0590 %
||T1||/||T2|| : 5.9169
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 | | -0.370957 |
| 2 1 | 1 4 | 16 | | 0.883056 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.046609 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | -0.044209 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.045380 |
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.037693 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | (-) 1020 | 0.041734 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.034283 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.039545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.197203
Printed all double excitations greater than 0.033329
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3663 %
Double Excitation Contribution (+/-): 0.6358 % / 1.9979 %
||T1||/||T2|| : 6.0802
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 | | 0.909877 |
| 2 1 | 1 4 | 16 | | 0.323607 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 11 5 4 | 25 44 | (-) 1659 | -0.034554 |
| 2 1 1 1 | 4 1 2 5 | 9 45 | (-) 1681 | 0.063856 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | (+) 1686 | -0.048930 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | (-) 1686 | 0.055523 |
| 1 1 2 1 | 11 11 1 4 | 36 44 | (-) 1670 | 0.042083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.197349
Printed all double excitations greater than 0.032458
*******************************************************************************
--------------------------
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. 16
Start vector guessed from diagonal
... selected element no. 28
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1970227707 5.3612623120
2 0.3331923769 9.0666257826
3 0.3738588166 10.1732158992
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.104967759128414
@@ 3 2 -123.968798152978479
@@ 3 3 -123.928131713223692
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0210 %
Double Excitation Contribution : 5.9790 %
||T1||/||T2|| : 3.9655
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 | | -0.272858 |
| 3 1 | 1 5 | 21 | | 0.914409 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 5 3 | 21 27 | 1009 | -0.061997 |
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.081372 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.092662 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | 0.091450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.193929
Printed all double excitations greater than 0.048904
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0666 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7314 %
Double Excitation Contribution : 8.2686 %
||T1||/||T2|| : 3.3308
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 | | 0.925828 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 4 1 5 | 3 48 | 1789 | 0.077296 |
| 3 1 1 1 | 5 4 1 5 | 5 48 | 1791 | -0.058247 |
| 3 1 1 1 | 4 4 3 5 | 14 48 | 1800 | -0.103431 |
| 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.115686 |
| 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.138592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.191553
Printed all double excitations greater than 0.057510
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7180 %
Double Excitation Contribution : 7.2820 %
||T1||/||T2|| : 3.5683
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 | | -0.197583 |
| 3 1 | 1 4 | 16 | | 0.880396 |
| 3 1 | 1 5 | 21 | | 0.305740 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 5 3 | 21 27 | 1009 | 0.056232 |
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.067842 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.073155 |
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.093897 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.079354 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.064071 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.095077 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.192580
Printed all double excitations greater than 0.053970
*******************************************************************************
--------------------------
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. 16
Start vector guessed from diagonal
... selected element no. 28
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1076214263 2.9285279791
2 0.2991401159 8.1400166269
3 0.3176278690 8.6430939803
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.194369103581948
@@ 3 2 -124.002850413921408
@@ 3 3 -123.984362660799192
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3868 %
Double Excitation Contribution (+/-): 0.1467 % / 0.4665 %
||T1||/||T2|| : 12.7309
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 | | 0.962063 |
| 3 1 | 2 5 | 22 | | -0.224994 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.017722 |
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.023435 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.018566 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.018924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.199386
Printed all double excitations greater than 0.015662
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2230 %
Double Excitation Contribution (+/-): 0.7181 % / 2.0590 %
||T1||/||T2|| : 5.9169
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 | | -0.370957 |
| 3 1 | 1 4 | 16 | | 0.883056 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.045380 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.046609 |
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.037693 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.039545 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | (-) 1020 | 0.041734 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | -0.034283 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | 0.044209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.197203
Printed all double excitations greater than 0.033329
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3663 %
Double Excitation Contribution (+/-): 0.6358 % / 1.9979 %
||T1||/||T2|| : 6.0802
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 | | 0.909877 |
| 3 1 | 1 4 | 16 | | 0.323607 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 4 1 5 | 3 48 | (-) 1789 | -0.034554 |
| 3 1 1 1 | 4 4 3 5 | 14 48 | (-) 1800 | 0.042083 |
| 3 1 1 1 | 5 4 5 5 | 25 48 | (-) 1811 | 0.055523 |
| 1 1 3 1 | 3 4 1 5 | 30 48 | (-) 1816 | 0.063856 |
| 2 1 3 2 | 1 5 1 1 | 16 30 | (+) 3066 | 0.048930 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.197349
Printed all double excitations greater than 0.032458
*******************************************************************************
--------------------------
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. 16
Start vector guessed from diagonal
... selected element no. 11
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 0.2123080768 5.7771966493
2 0.2145260240 5.8375500630
3 0.6191928061 16.8490933464
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.089682453017133
@@ 4 2 -124.087464505808867
@@ 4 3 -123.682797723757204
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.0663 %
Double Excitation Contribution : 11.9337 %
||T1||/||T2|| : 2.7166
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 | | 0.656016 |
| 3 2 | 1 1 | 11 | | 0.656016 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.124819 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | -0.081267 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.116050 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.116050 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | -0.081267 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.124819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.187687
Printed all double excitations greater than 0.069090
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9267 %
Double Excitation Contribution : 11.0733 %
||T1||/||T2|| : 2.8339
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 | | -0.659203 |
| 3 2 | 1 1 | 11 | | 0.659203 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 2 2 4 | 4 35 | 2128 | 0.067793 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.111606 |
| 4 1 1 1 | 1 7 5 5 | 9 51 | 2453 | -0.067793 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | -0.081752 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.111606 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.111606 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | 0.081752 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.111606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.188602
Printed all double excitations greater than 0.066553
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.7858 %
Double Excitation Contribution : 12.2142 %
||T1||/||T2|| : 2.6809
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 | | 0.653486 |
| 3 2 | 2 1 | 12 | | 0.653486 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 5 4 | 9 38 | 2193 | 0.070233 |
| 4 1 1 1 | 1 11 3 5 | 5 55 | 2529 | -0.085160 |
| 3 1 2 1 | 1 6 1 4 | 11 39 | 2215 | -0.121362 |
| 3 1 2 1 | 4 10 1 5 | 14 54 | 2518 | 0.070233 |
| 2 1 3 1 | 5 5 1 4 | 20 38 | 2204 | -0.085160 |
| 2 1 3 1 | 1 6 1 4 | 16 39 | 2220 | -0.112347 |
| 2 1 3 1 | 1 11 1 5 | 16 55 | 2540 | -0.112347 |
| 4 2 1 2 | 1 1 1 1 | 1 56 | 2545 | -0.121362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.187388
Printed all double excitations greater than 0.069898
*******************************************************************************
--------------------------
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. 16
Start vector guessed from diagonal
... selected element no. 11
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 0.2110006303 5.7416192183
2 0.2136494464 5.8136971736
3 0.6206057318 16.8875410102
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.090989899588749
@@ 4 2 -124.088341083391853
@@ 4 3 -123.681384798065139
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7416 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1557 %
Double Excitation Contribution (+/-): 1.1144 % / 2.7299 %
||T1||/||T2|| : 5.0013
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 | | 0.685448 |
| 3 2 | 1 1 | 11 | | 0.685448 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.055044 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | -0.043892 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | 0.042233 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.050447 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.050447 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | -0.043892 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | 0.042233 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.055044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.196118
Printed all double excitations greater than 0.039214
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8608 %
Double Excitation Contribution (+/-): 1.1313 % / 3.0080 %
||T1||/||T2|| : 4.8124
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 | | -0.684511 |
| 3 2 | 1 1 | 11 | | 0.684511 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.062472 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | -0.043985 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | 0.042397 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.053290 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.053290 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | 0.043985 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | -0.042397 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.062472 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.195817
Printed all double excitations greater than 0.040690
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2757 %
Double Excitation Contribution (+/-): 1.5420 % / 3.1823 %
||T1||/||T2|| : 4.4908
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 | | 0.681255 |
| 3 2 | 2 1 | 12 | | 0.681255 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 11 3 5 | 5 55 | (-) 2529 | 0.044462 |
| 3 1 2 1 | 2 3 1 4 | 12 36 | (+) 2156 | 0.046895 |
| 3 1 2 1 | 1 6 1 4 | 11 39 | (-) 2215 | 0.061828 |
| 2 1 3 1 | 5 5 1 4 | 20 38 | (-) 2204 | 0.044462 |
| 2 1 3 1 | 1 6 1 4 | 16 39 | (-) 2220 | 0.057125 |
| 2 1 3 1 | 1 11 1 5 | 16 55 | (+) 2540 | -0.046895 |
| 2 1 3 1 | 1 11 1 5 | 16 55 | (-) 2540 | 0.057125 |
| 4 2 1 2 | 1 1 1 1 | 1 56 | (-) 2545 | 0.061828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.195219
Printed all double excitations greater than 0.043471
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 : -124.3019905298403245
Iter. 1: Coupled cluster CCSD energy : -124.2918367556953427
Iter. 2: Coupled cluster CCSD energy : -124.3002228444654520
Iter. 3: Coupled cluster CCSD energy : -124.3063290315194109
Iter. 4: Coupled cluster CCSD energy : -124.3058705231857743
Iter. 5: Coupled cluster CCSD energy : -124.3059337919737857
Iter. 6: Coupled cluster CCSD energy : -124.3056928559198724
Iter. 7: Coupled cluster CCSD energy : -124.3056314051599571
Iter. 8: Coupled cluster CCSD energy : -124.3056367666294619
Iter. 9: Coupled cluster CCSD energy : -124.3056407198117910
Iter. 10: Coupled cluster CCSD energy : -124.3056396794956555
Iter. 11: Coupled cluster CCSD energy : -124.3056408008829834
Iter. 12: Coupled cluster CCSD energy : -124.3056406622339409
Iter. 13: Coupled cluster CCSD energy : -124.3056406581361273
CCSD energy converged to within 0.10D-07 is -124.305640658136
Final 2-norm of the CC vector function: 2.52395657D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0211704098
Total RSTAR energy: -124.3019905298
Total CCSD energy: -124.3056406581
+--------------------------------------------+
! 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 0.2447789117 6.6607730120
2 0.2669294116 7.2635187756
3 0.3781075080 10.2888286722
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.060861746465420
@@ 1 2 -124.038711246549838
@@ 1 3 -123.927533150162063
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3821 %
Double Excitation Contribution : 7.6179 %
||T1||/||T2|| : 3.4824
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 | | -0.672840 |
| 3 3 | 1 1 | 61 | | 0.672840 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.094248 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.094248 |
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.069530 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.069530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.192231
Printed all double excitations greater than 0.055201
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2635 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5241 %
Double Excitation Contribution : 7.4759 %
||T1||/||T2|| : 3.5180
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 | | -0.356071 |
| 2 2 | 1 1 | 56 | | 0.610778 |
| 3 3 | 1 1 | 61 | | 0.610778 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 45 34 | 1024 | -0.077330 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | -0.073030 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.073030 |
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.061737 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.094451 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.061737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9519
Printed all single excitations greater than 0.192379
Printed all double excitations greater than 0.054684
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2888 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5055 %
Double Excitation Contribution : 8.4945 %
||T1||/||T2|| : 3.2821
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 | | 0.839157 |
| 2 2 | 1 1 | 56 | | 0.288722 |
| 3 3 | 1 1 | 61 | | 0.288722 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | 0.078260 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | -0.069037 |
| 2 2 1 1 | 1 1 5 4 | 21 16 | 2371 | 0.069249 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.081206 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | -0.061055 |
| 3 3 1 1 | 1 1 5 4 | 21 16 | 3112 | 0.069249 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.081206 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.061055 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9550
Printed all single excitations greater than 0.191317
Printed all double excitations greater than 0.058291
--------------------------
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 0.2313682372 6.2958499953
2 0.2402713961 6.5381172740
3 0.2499293510 6.8009235955
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.074272420978886
@@ 1 2 -124.065369262032561
@@ 1 3 -124.055711307132128
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3942 %
Double Excitation Contribution (+/-): 1.1292 % / 1.4766 %
||T1||/||T2|| : 6.1136
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 | | 0.676981 |
| 3 3 | 1 1 | 61 | | 0.676981 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | -0.048238 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.047330 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | -0.048238 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.047330 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.046494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.197377
Printed all double excitations greater than 0.032285
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2341 %
Double Excitation Contribution (+/-): 0.8186 % / 1.9473 %
||T1||/||T2|| : 5.9291
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 | | -0.689958 |
| 3 3 | 1 1 | 61 | | 0.689958 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.047329 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.049982 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | -0.047329 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.049982 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.056135 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.197215
Printed all double excitations greater than 0.033262
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.8009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8783 %
Double Excitation Contribution (+/-): 0.2050 % / 0.9167 %
||T1||/||T2|| : 9.3888
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 | | 0.937845 |
| 1 1 | 3 5 | 47 | | -0.251957 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 45 34 | (-) 1024 | 0.026066 |
| 1 1 1 1 | 5 1 5 5 | 49 45 | (-) 1221 | -0.021585 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.030368 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.030368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.198875
Printed all double excitations greater than 0.021182
*******************************************************************************
--------------------------
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 0.2018629487 5.4929702557
2 0.3320272720 9.0349216664
3 0.3743146828 10.1856206504
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.103777709406032
@@ 2 2 -123.973613386144251
@@ 2 3 -123.931325975286882
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1569 %
Double Excitation Contribution : 6.8431 %
||T1||/||T2|| : 3.6896
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 | | -0.246496 |
| 2 1 | 1 5 | 21 | | 0.915523 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.055793 |
| 2 1 1 1 | 4 3 1 4 | 4 36 | 1334 | 0.071290 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.060106 |
| 2 1 1 1 | 4 3 4 4 | 19 36 | 1349 | -0.053014 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | 0.122967 |
| 1 1 2 1 | 9 5 1 3 | 34 27 | 1022 | -0.060016 |
| 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.060106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.193036
Printed all double excitations greater than 0.052319
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9666 %
Double Excitation Contribution : 9.0334 %
||T1||/||T2|| : 3.1733
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 | | 0.916182 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.095105 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.072392 |
| 1 1 2 1 | 11 11 1 4 | 36 44 | 1670 | -0.157323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9372
Printed all single excitations greater than 0.190753
Printed all double excitations greater than 0.060111
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1856 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.4607 %
Double Excitation Contribution : 13.5393 %
||T1||/||T2|| : 2.5270
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 | | -0.204117 |
| 2 1 | 1 4 | 16 | | 0.859872 |
| 2 1 | 1 5 | 21 | | 0.251042 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.235532 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.093866 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.098945 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.107407 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.074028 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.185969
Printed all double excitations greater than 0.073591
*******************************************************************************
--------------------------
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 0.1166313438 3.1737003063
2 0.3031307997 8.2486086572
3 0.3176435023 8.6435193830
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.189009314364043
@@ 2 2 -124.002509858411401
@@ 2 3 -123.987997155830783
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1737 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2545 %
Double Excitation Contribution (+/-): 0.1069 % / 0.6385 %
||T1||/||T2|| : 11.5388
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 | | 0.961450 |
| 2 1 | 2 5 | 22 | | -0.225726 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 3 1 4 | 4 36 | (-) 1334 | -0.027199 |
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.019400 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.199253
Printed all double excitations greater than 0.017268
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0815 %
Double Excitation Contribution (+/-): 0.4079 % / 2.5106 %
||T1||/||T2|| : 5.7675
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 | | -0.521436 |
| 2 1 | 1 4 | 16 | | 0.800548 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.077656 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | (-) 1020 | 0.057586 |
| 1 1 2 1 | 11 11 1 4 | 36 44 | (-) 1670 | -0.035288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.197060
Printed all double excitations greater than 0.034167
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3745 %
Double Excitation Contribution (+/-): 0.3506 % / 2.2749 %
||T1||/||T2|| : 6.0900
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 | | 0.839651 |
| 2 1 | 1 4 | 16 | | 0.466749 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 3 1 4 | 4 36 | (-) 1334 | 0.032559 |
| 2 1 1 1 | 4 1 2 5 | 9 45 | (-) 1681 | 0.042580 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | (-) 1686 | 0.034565 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | (-) 1020 | 0.046785 |
| 1 1 2 1 | 11 11 1 4 | 36 44 | (-) 1670 | 0.056075 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.197357
Printed all double excitations greater than 0.032407
*******************************************************************************
--------------------------
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 0.2018629487 5.4929702557
2 0.3320272720 9.0349216664
3 0.3743146828 10.1856206504
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.103777709406032
@@ 3 2 -123.973613386144251
@@ 3 3 -123.931325975286882
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1569 %
Double Excitation Contribution : 6.8431 %
||T1||/||T2|| : 3.6896
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 | | -0.246496 |
| 3 1 | 1 5 | 21 | | 0.915523 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.055793 |
| 3 1 1 1 | 4 3 1 4 | 4 36 | 1334 | 0.071290 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.060106 |
| 3 1 1 1 | 4 3 4 4 | 19 36 | 1349 | -0.053014 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | 0.122967 |
| 1 1 3 1 | 7 5 1 3 | 34 27 | 1022 | -0.060016 |
| 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.060106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.193036
Printed all double excitations greater than 0.052319
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9666 %
Double Excitation Contribution : 9.0334 %
||T1||/||T2|| : 3.1733
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 | | 0.916182 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 4 3 5 | 14 48 | 1800 | -0.157323 |
| 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.072392 |
| 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.095105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9372
Printed all single excitations greater than 0.190753
Printed all double excitations greater than 0.060111
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1856 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.4607 %
Double Excitation Contribution : 13.5393 %
||T1||/||T2|| : 2.5270
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 | | -0.204117 |
| 3 1 | 1 4 | 16 | | 0.859872 |
| 3 1 | 1 5 | 21 | | 0.251042 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.235532 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.093866 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.074028 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.098945 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.107407 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.185969
Printed all double excitations greater than 0.073591
*******************************************************************************
--------------------------
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 0.1166313438 3.1737003063
2 0.3031307997 8.2486086572
3 0.3176435023 8.6435193830
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.189009314364043
@@ 3 2 -124.002509858411386
@@ 3 3 -123.987997155830769
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1737 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2545 %
Double Excitation Contribution (+/-): 0.1069 % / 0.6385 %
||T1||/||T2|| : 11.5388
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 | | 0.961450 |
| 3 1 | 2 5 | 22 | | -0.225726 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 3 1 4 | 4 36 | (-) 1334 | -0.027199 |
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.019400 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.199253
Printed all double excitations greater than 0.017268
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0815 %
Double Excitation Contribution (+/-): 0.4079 % / 2.5106 %
||T1||/||T2|| : 5.7675
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 | | -0.521436 |
| 3 1 | 1 4 | 16 | | 0.800548 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.077656 |
| 3 1 1 1 | 4 4 3 5 | 14 48 | (-) 1800 | -0.035288 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | (-) 1020 | 0.057586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.197060
Printed all double excitations greater than 0.034167
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3745 %
Double Excitation Contribution (+/-): 0.3506 % / 2.2749 %
||T1||/||T2|| : 6.0900
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 | | 0.839651 |
| 3 1 | 1 4 | 16 | | 0.466749 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 3 1 4 | 4 36 | (-) 1334 | 0.032559 |
| 3 1 1 1 | 4 4 3 5 | 14 48 | (-) 1800 | 0.056075 |
| 3 1 1 1 | 5 4 5 5 | 25 48 | (-) 1811 | 0.034565 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | (-) 1020 | 0.046785 |
| 1 1 3 1 | 3 4 1 5 | 30 48 | (-) 1816 | 0.042580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.197357
Printed all double excitations greater than 0.032407
*******************************************************************************
--------------------------
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 0.2447760387 6.6606948342
2 0.2467529119 6.7144882904
3 0.4238135630 11.5325536974
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.060864619445994
@@ 4 2 -124.058887746244636
@@ 4 3 -123.881827095090912
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3246 %
Double Excitation Contribution : 8.6754 %
||T1||/||T2|| : 3.2445
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 | | 0.668979 |
| 3 2 | 1 1 | 11 | | 0.668979 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.072519 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | -0.093710 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.065741 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.065741 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | -0.093710 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.072519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.191128
Printed all double excitations greater than 0.058908
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3440 %
Double Excitation Contribution : 7.6560 %
||T1||/||T2|| : 3.4730
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 | | -0.672694 |
| 3 2 | 1 1 | 11 | | 0.672694 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.062879 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | -0.095068 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.062879 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.062879 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | 0.095068 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.062879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.192192
Printed all double excitations greater than 0.055339
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.5326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.3066 %
Double Excitation Contribution : 95.6934 %
||T1||/||T2|| : 0.2121
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 | | 0.064384 |
| 3 2 | 1 1 | 11 | | 0.064384 |
| 4 1 | 1 5 | 9 | | 0.184683 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.896656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9200
Printed all single excitations greater than 0.041505
Printed all double excitations greater than 0.195646
*******************************************************************************
--------------------------
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 0.2402679802 6.5380243222
2 0.2440320571 6.6404500641
3 0.3874406564 10.5427965593
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.065372677949782
@@ 4 2 -124.061608601081431
@@ 4 3 -123.918200001757654
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5380 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2340 %
Double Excitation Contribution (+/-): 0.8186 % / 1.9474 %
||T1||/||T2|| : 5.9291
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 | | 0.689956 |
| 3 2 | 1 1 | 11 | | 0.689956 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | -0.047327 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | 0.049985 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | -0.047327 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | 0.049985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.197215
Printed all double excitations greater than 0.033262
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8937 %
Double Excitation Contribution (+/-): 0.8202 % / 2.2861 %
||T1||/||T2|| : 5.5850
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 | | -0.689026 |
| 3 2 | 1 1 | 11 | | 0.689026 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.035828 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | -0.047188 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | 0.049803 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | 0.047188 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | -0.049803 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.035828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.196869
Printed all double excitations greater than 0.035250
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.5872 %
Double Excitation Contribution (+/-): 5.2038 % / 90.2090 %
||T1||/||T2|| : 0.2193
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 | | -0.150318 |
| 3 2 | 1 1 | 11 | | 0.150318 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | 0.212277 |
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.878799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9287
Printed all single excitations greater than 0.042836
Printed all double excitations greater than 0.195359
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 : -124.3056406581361273
Iter. 1: Coupled cluster CC3 energy : -124.3171362803644371
Iter. 2: Coupled cluster CC3 energy : -124.3160505161902449
Iter. 3: Coupled cluster CC3 energy : -124.3175478949285377
Iter. 4: Coupled cluster CC3 energy : -124.3181003510598401
Iter. 5: Coupled cluster CC3 energy : -124.3181768000301588
Iter. 6: Coupled cluster CC3 energy : -124.3181235702104885
Iter. 7: Coupled cluster CC3 energy : -124.3181285710336823
Iter. 8: Coupled cluster CC3 energy : -124.3181291784894995
Iter. 9: Coupled cluster CC3 energy : -124.3181296621469585
Iter. 10: Coupled cluster CC3 energy : -124.3181297618593959
Iter. 11: Coupled cluster CC3 energy : -124.3181298196304567
Iter. 12: Coupled cluster CC3 energy : -124.3181298141924174
CC3 energy converged to within 0.10D-07 is -124.318129814192
Final 2-norm of the CC vector function: 6.94814377D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0211704098
Total RSTAR energy: -124.3056406581
Total CC3 energy: -124.3181298142
+--------------------------------------------+
! 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= 0.378108
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2232085623 6.0738139476
2 0.2283637085 6.2140926109
3 0.3675182367 10.0006799432
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.094921251896068
@@ 1 2 -124.089766105717629
@@ 1 3 -123.950611577486015
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.1640 %
Double Excitation Contribution : 15.8360 %
||T1||/||T2|| : 2.3054
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 | | -0.640185 |
| 3 3 | 1 1 | 61 | | 0.640185 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.148853 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.148853 |
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.143193 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.143193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9513
Printed all single excitations greater than 0.183482
Printed all double excitations greater than 0.079589
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.1701 %
Double Excitation Contribution : 21.8299 %
||T1||/||T2|| : 1.8923
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 | | -0.303495 |
| 2 2 | 1 1 | 56 | | 0.567334 |
| 3 3 | 1 1 | 61 | | 0.567334 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | -0.132366 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.132366 |
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.144307 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.273701 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.144307 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9420
Printed all single excitations greater than 0.176828
Printed all double excitations greater than 0.093445
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.4476 %
Double Excitation Contribution : 13.5524 %
||T1||/||T2|| : 2.5256
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 | | 0.879122 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 45 34 | 1024 | 0.087926 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | 0.090226 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | 0.090226 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.099844 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.125542 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | -0.076638 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.125542 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.076638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9220
Printed all single excitations greater than 0.185954
Printed all double excitations greater than 0.073627
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= 0.367518
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223447 6.080305
2 0.228872 6.227935
3 0.367613 10.003272
Converged root to diff. -0.000095 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -123.950516332219877
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0803 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.2524 %
Double Excitation Contribution : 15.7476 %
||T1||/||T2|| : 2.3130
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 | | -0.640536 |
| 3 3 | 1 1 | 61 | | 0.640536 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.148423 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.148423 |
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.142452 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.142452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.183578
Printed all double excitations greater than 0.079367
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.3960 %
Double Excitation Contribution : 21.6040 %
||T1||/||T2|| : 1.9049
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 | | -0.303918 |
| 2 2 | 1 1 | 56 | | 0.568193 |
| 3 3 | 1 1 | 61 | | 0.568193 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | -0.131789 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.131789 |
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.143384 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.271451 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.143384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9421
Printed all single excitations greater than 0.177083
Printed all double excitations greater than 0.092960
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.5068 %
Double Excitation Contribution : 13.4932 %
||T1||/||T2|| : 2.5320
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 | | 0.878919 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 45 34 | 1024 | 0.087585 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | 0.089875 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | 0.089875 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.099161 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.125113 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | -0.076489 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.125113 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.076489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9215
Printed all single excitations greater than 0.186018
Printed all double excitations greater than 0.073466
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= 0.228872
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226252 6.156619
2 0.234548 6.382362
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= 0.234548
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226151 6.153892
2 0.234349 6.376958
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= 0.234349
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226153 6.153933
2 0.234355 6.377116
Converged root to diff. -0.000006 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.083775109688375
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.2398 %
Double Excitation Contribution : 14.7602 %
||T1||/||T2|| : 2.4031
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 | | -0.644481 |
| 3 3 | 1 1 | 61 | | 0.644481 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.143219 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.143219 |
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.134340 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.134340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9528
Printed all single excitations greater than 0.184651
Printed all double excitations greater than 0.076838
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.7652 %
Double Excitation Contribution : 19.2348 %
||T1||/||T2|| : 2.0491
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 | | -0.308631 |
| 2 2 | 1 1 | 56 | | 0.577047 |
| 3 3 | 1 1 | 61 | | 0.577047 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | -0.125307 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.125307 |
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.133243 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.247093 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.133243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9430
Printed all single excitations greater than 0.179739
Printed all double excitations greater than 0.087715
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.226153
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226295 6.157802
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.226295
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226294 6.157774
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.091835782927149
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.2917 %
Double Excitation Contribution : 14.7083 %
||T1||/||T2|| : 2.4081
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 | | -0.644682 |
| 3 3 | 1 1 | 61 | | 0.644682 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.142990 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.142990 |
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.133872 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.133872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9529
Printed all single excitations greater than 0.184707
Printed all double excitations greater than 0.076703
--------------------------
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= 0.249929
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2194285776 5.9709553325
2 0.2251774087 6.1273889848
3 0.2475192467 6.7353413200
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.098701236565276
@@ 1 2 -124.092952405445303
@@ 1 3 -124.070610567540399
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9157 %
Double Excitation Contribution (+/-): 3.4110 % / 2.6733 %
||T1||/||T2|| : 3.9288
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 | | 0.673364 |
| 3 3 | 1 1 | 61 | | 0.673364 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | -0.074284 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.073837 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | -0.074284 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.073837 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.119383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.193820
Printed all double excitations greater than 0.049333
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5875 %
Double Excitation Contribution (+/-): 1.7765 % / 4.6360 %
||T1||/||T2|| : 3.8203
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 | | -0.675147 |
| 3 3 | 1 1 | 61 | | 0.675147 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.072759 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.076720 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | -0.072759 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.076720 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.128840 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.193481
Printed all double excitations greater than 0.050646
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.7353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2900 %
Double Excitation Contribution (+/-): 0.3539 % / 1.3561 %
||T1||/||T2|| : 7.5814
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 | | 0.948356 |
| 1 1 | 3 5 | 47 | | -0.247686 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 45 34 | (-) 1024 | 0.029695 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | (+) 1574 | 0.031988 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.043070 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | (+) 1864 | 0.031988 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.043070 |
| 2 2 1 1 | 1 1 5 4 | 21 16 | (-) 2371 | -0.027422 |
| 3 3 1 1 | 1 1 5 4 | 21 16 | (-) 3112 | -0.027422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.198283
Printed all double excitations greater than 0.026154
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= 0.247519
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.219467 5.972004
2 0.225221 6.128568
3 0.247525 6.735485
Converged root to diff. -0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -124.070605279298505
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9237 %
Double Excitation Contribution (+/-): 3.4054 % / 2.6709 %
||T1||/||T2|| : 3.9316
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 | | 0.673387 |
| 3 3 | 1 1 | 61 | | 0.673387 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | -0.074243 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.073798 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | -0.074243 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.073798 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.119238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.193828
Printed all double excitations greater than 0.049300
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1286 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5958 %
Double Excitation Contribution (+/-): 1.7744 % / 4.6298 %
||T1||/||T2|| : 3.8229
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 | | -0.675178 |
| 3 3 | 1 1 | 61 | | 0.675178 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.072714 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.076683 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | -0.072714 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.076683 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.128692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.193490
Printed all double excitations greater than 0.050613
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.7355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2900 %
Double Excitation Contribution (+/-): 0.3539 % / 1.3561 %
||T1||/||T2|| : 7.5814
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 | | 0.948354 |
| 1 1 | 3 5 | 47 | | -0.247685 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 45 34 | (-) 1024 | 0.029695 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | (+) 1574 | 0.031988 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.043070 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | (+) 1864 | 0.031988 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.043070 |
| 2 2 1 1 | 1 1 5 4 | 21 16 | (-) 2371 | -0.027422 |
| 3 3 1 1 | 1 1 5 4 | 21 16 | (-) 3112 | -0.027422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.198283
Printed all double excitations greater than 0.026154
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= 0.225221
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.219712 5.978663
2 0.225530 6.136982
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= 0.225530
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.219715 5.978746
2 0.225533 6.137061
Converged root to diff. -0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.092596981985636
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9787 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0024 %
Double Excitation Contribution (+/-): 3.3452 % / 2.6524 %
||T1||/||T2|| : 3.9590
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 | | 0.673686 |
| 3 3 | 1 1 | 61 | | 0.673686 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | -0.073835 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.073409 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | -0.073835 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.073409 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.117590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.193910
Printed all double excitations greater than 0.048980
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6767 %
Double Excitation Contribution (+/-): 1.7555 % / 4.5677 %
||T1||/||T2|| : 3.8490
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 | | -0.675496 |
| 3 3 | 1 1 | 61 | | 0.675496 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.072282 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.076285 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | -0.072282 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.076285 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.127150 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.193573
Printed all double excitations greater than 0.050292
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.219715
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.219778 5.980456
Converged root to diff. -0.000063 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.098352083618565
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0217 %
Double Excitation Contribution (+/-): 3.3313 % / 2.6470 %
||T1||/||T2|| : 3.9657
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 | | 0.673753 |
| 3 3 | 1 1 | 61 | | 0.673753 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | -0.073735 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.073300 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | -0.073735 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.073300 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.117215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.193930
Printed all double excitations greater than 0.048901
*******************************************************************************
--------------------------
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= 0.374315
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1987134876 5.4072690579
2 0.3236302067 8.8064258966
3 0.3526914705 9.5972231115
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.119416326625384
@@ 2 2 -123.994499607489118
@@ 2 3 -123.965438343687012
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4073 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8804 %
Double Excitation Contribution : 10.1196 %
||T1||/||T2|| : 2.9802
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 | | -0.246946 |
| 2 1 | 1 5 | 21 | | 0.898296 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.095536 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.087481 |
| 2 1 1 1 | 4 3 1 4 | 4 36 | 1334 | 0.079751 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | 0.147158 |
| 1 1 2 1 | 9 5 1 3 | 34 27 | 1022 | -0.069862 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.068508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.189611
Printed all double excitations greater than 0.063623
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8064 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.5536 %
Double Excitation Contribution : 19.4464 %
||T1||/||T2|| : 2.0353
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 | | 0.829443 |
| 1 2 | 3 1 | 28 | | -0.179781 |
| 2 1 | 1 4 | 16 | | 0.279723 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.103689 |
| 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.149972 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.129583 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.170819 |
| 1 1 2 1 | 11 11 1 4 | 36 44 | 1670 | -0.210069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.179503
Printed all double excitations greater than 0.088196
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.6748 %
Double Excitation Contribution : 28.3252 %
||T1||/||T2|| : 1.5907
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 | | -0.320239 |
| 2 1 | 1 4 | 16 | | 0.728516 |
| 2 1 | 1 5 | 21 | | 0.248981 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.258690 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.131914 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.235478 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.199580 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.140431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9458
Printed all single excitations greater than 0.169322
Printed all double excitations greater than 0.106443
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= 0.352691
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.198839 5.410687
2 0.323871 8.812978
3 0.353188 9.610738
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= 0.353188
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.198836 5.410589
2 0.323864 8.812799
3 0.353177 9.610424
Converged root to diff. 0.000012 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -123.964953220235046
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4106 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9524 %
Double Excitation Contribution : 10.0476 %
||T1||/||T2|| : 2.9921
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 | | -0.246741 |
| 2 1 | 1 5 | 21 | | 0.898743 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.094828 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.086651 |
| 2 1 1 1 | 4 3 1 4 | 4 36 | 1334 | 0.079569 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | 0.146756 |
| 1 1 2 1 | 9 5 1 3 | 34 27 | 1022 | -0.069718 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.067755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.189687
Printed all double excitations greater than 0.063396
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.7994 %
Double Excitation Contribution : 19.2006 %
||T1||/||T2|| : 2.0514
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 | | 0.831855 |
| 1 2 | 3 1 | 28 | | -0.180234 |
| 2 1 | 1 4 | 16 | | 0.276742 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.102527 |
| 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.149248 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.128678 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.167920 |
| 1 1 2 1 | 11 11 1 4 | 36 44 | 1670 | -0.209562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.179777
Printed all double excitations greater than 0.087637
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.9769 %
Double Excitation Contribution : 28.0231 %
||T1||/||T2|| : 1.6026
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 | | -0.317394 |
| 2 1 | 1 4 | 16 | | 0.731676 |
| 2 1 | 1 5 | 21 | | 0.249546 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.259653 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.131711 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.233367 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.196781 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.139062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9464
Printed all single excitations greater than 0.169678
Printed all double excitations greater than 0.105874
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= 0.323864
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.199002 5.415119
2 0.324176 8.821271
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= 0.324176
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.199000 5.415059
2 0.324172 8.821166
Converged root to diff. 0.000004 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -123.993957924952682
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0448 %
Double Excitation Contribution : 9.9552 %
||T1||/||T2|| : 3.0075
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 | | -0.246411 |
| 2 1 | 1 5 | 21 | | 0.899337 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.093926 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.085609 |
| 2 1 1 1 | 4 3 1 4 | 4 36 | 1334 | 0.079348 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | 0.146237 |
| 1 1 2 1 | 9 5 1 3 | 34 27 | 1022 | -0.069531 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.066800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.189784
Printed all double excitations greater than 0.063104
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.1089 %
Double Excitation Contribution : 18.8911 %
||T1||/||T2|| : 2.0721
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 | | 0.834913 |
| 1 2 | 3 1 | 28 | | -0.180796 |
| 2 1 | 1 4 | 16 | | 0.272853 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.101113 |
| 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.148293 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.127522 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.164219 |
| 1 1 2 1 | 11 11 1 4 | 36 44 | 1670 | -0.208940 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.180121
Printed all double excitations greater than 0.086928
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.199000
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.199646 5.432648
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.199646
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.199642 5.432547
Converged root to diff. 0.000004 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -124.118487363687649
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3871 %
Double Excitation Contribution : 9.6129 %
||T1||/||T2|| : 3.0664
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 | | -0.245365 |
| 2 1 | 1 5 | 21 | | 0.901483 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.090430 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.081635 |
| 2 1 1 1 | 4 3 1 4 | 4 36 | 1334 | 0.078507 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.062647 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | 0.144227 |
| 1 1 2 1 | 9 5 1 3 | 34 27 | 1022 | -0.068796 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.063281 |
| 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.062647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.190144
Printed all double excitations greater than 0.062009
*******************************************************************************
--------------------------
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= 0.317644
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1181890038 3.2160863927
2 0.2899113976 7.8888904272
3 0.3127043198 8.5091173905
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.199940810357489
@@ 2 2 -124.028218416581581
@@ 2 3 -124.005425494381768
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2161 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8480 %
Double Excitation Contribution (+/-): 0.1920 % / 0.9600 %
||T1||/||T2|| : 9.2630
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 | | 0.960647 |
| 2 1 | 2 5 | 22 | | -0.219425 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.022047 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.022490 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.028042 |
| 2 1 1 1 | 4 3 1 4 | 4 36 | (-) 1334 | -0.030919 |
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.021971 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.031415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.198845
Printed all double excitations greater than 0.021467
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8709 %
Double Excitation Contribution (+/-): 1.8206 % / 7.3084 %
||T1||/||T2|| : 3.1550
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 | | -0.238914 |
| 2 1 | 1 4 | 16 | | 0.891368 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.112581 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | (-) 1020 | 0.096190 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.108468 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.128954 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.092744 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.190652
Printed all double excitations greater than 0.060429
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5091 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5892 %
Double Excitation Contribution (+/-): 0.9295 % / 4.4813 %
||T1||/||T2|| : 4.1811
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 | | 0.925723 |
| 1 2 | 3 1 | 28 | | -0.205087 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 1 2 5 | 9 45 | (-) 1681 | 0.078644 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | (+) 1686 | -0.063470 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | (-) 1686 | 0.071966 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.047097 |
| 1 1 2 1 | 11 11 1 4 | 36 44 | (-) 1670 | 0.090494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.194514
Printed all double excitations greater than 0.046522
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= 0.312704
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118197 3.216313
2 0.290016 7.891728
3 0.312738 8.510024
Converged root to diff. -0.000033 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -124.005392177092574
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8494 %
Double Excitation Contribution (+/-): 0.1916 % / 0.9590 %
||T1||/||T2|| : 9.2688
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 | | 0.960650 |
| 2 1 | 2 5 | 22 | | -0.219433 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.022032 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.022450 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.027994 |
| 2 1 1 1 | 4 3 1 4 | 4 36 | (-) 1334 | -0.030902 |
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.021985 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.031381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.198846
Printed all double excitations greater than 0.021453
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8917 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9215 %
Double Excitation Contribution (+/-): 1.8057 % / 7.2727 %
||T1||/||T2|| : 3.1647
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 | | -0.239985 |
| 2 1 | 1 4 | 16 | | 0.891375 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.112524 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | (-) 1020 | 0.096023 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.107841 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.128299 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.092332 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.190706
Printed all double excitations greater than 0.060261
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6011 %
Double Excitation Contribution (+/-): 0.9261 % / 4.4728 %
||T1||/||T2|| : 4.1860
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 | | 0.925485 |
| 1 2 | 3 1 | 28 | | -0.204995 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 1 2 5 | 9 45 | (-) 1681 | 0.078482 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | (+) 1686 | -0.063300 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | (-) 1686 | 0.071798 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.047007 |
| 1 1 2 1 | 11 11 1 4 | 36 44 | (-) 1670 | 0.090397 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.194526
Printed all double excitations greater than 0.046471
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= 0.290016
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118238 3.217433
2 0.290443 7.903361
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= 0.290443
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118239 3.217435
2 0.290443 7.903364
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 -124.027686540714498
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2174 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8571 %
Double Excitation Contribution (+/-): 0.1898 % / 0.9531 %
||T1||/||T2|| : 9.3003
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 | | 0.960655 |
| 2 1 | 2 5 | 22 | | -0.219528 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.021947 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.022242 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.027773 |
| 2 1 1 1 | 4 3 1 4 | 4 36 | (-) 1334 | -0.030846 |
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.022003 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.031151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.198854
Printed all double excitations greater than 0.021381
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1563 %
Double Excitation Contribution (+/-): 1.7309 % / 7.1128 %
||T1||/||T2|| : 3.2105
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 | | -0.244546 |
| 2 1 | 1 4 | 16 | | 0.891531 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.112660 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | (-) 1020 | 0.095571 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.104630 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.125116 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.089915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.190952
Printed all double excitations greater than 0.059477
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.118239
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118515 3.224962
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.118515
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118515 3.224963
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 -124.199614582875014
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2250 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9075 %
Double Excitation Contribution (+/-): 0.1784 % / 0.9141 %
||T1||/||T2|| : 9.5150
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 | | 0.960712 |
| 2 1 | 2 5 | 22 | | -0.220014 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.021409 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.026413 |
| 2 1 1 1 | 4 3 1 4 | 4 36 | (-) 1334 | -0.030397 |
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.022120 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.029459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.198905
Printed all double excitations greater than 0.020904
*******************************************************************************
--------------------------
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= 0.374315
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1987134876 5.4072690579
2 0.3236302067 8.8064258966
3 0.3526914705 9.5972231115
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.119416326625384
@@ 3 2 -123.994499607489118
@@ 3 3 -123.965438343687012
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4073 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8804 %
Double Excitation Contribution : 10.1196 %
||T1||/||T2|| : 2.9802
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 | | -0.246946 |
| 3 1 | 1 5 | 21 | | 0.898296 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.087481 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.095536 |
| 3 1 1 1 | 4 3 1 4 | 4 36 | 1334 | 0.079751 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | 0.147158 |
| 1 1 3 1 | 7 5 1 3 | 34 27 | 1022 | -0.069862 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.068508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.189611
Printed all double excitations greater than 0.063623
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8064 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.5536 %
Double Excitation Contribution : 19.4464 %
||T1||/||T2|| : 2.0353
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 | | 0.829443 |
| 1 3 | 3 1 | 30 | | -0.179781 |
| 3 1 | 1 4 | 16 | | 0.279723 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.103689 |
| 3 1 1 1 | 4 4 3 5 | 14 48 | 1800 | -0.210069 |
| 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.129583 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.170819 |
| 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.149972 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.179503
Printed all double excitations greater than 0.088196
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.6748 %
Double Excitation Contribution : 28.3252 %
||T1||/||T2|| : 1.5907
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 | | -0.320239 |
| 3 1 | 1 4 | 16 | | 0.728516 |
| 3 1 | 1 5 | 21 | | 0.248981 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.258690 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.199580 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.131914 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.235478 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.140431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9458
Printed all single excitations greater than 0.169322
Printed all double excitations greater than 0.106443
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= 0.352691
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.198839 5.410687
2 0.323871 8.812978
3 0.353188 9.610738
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= 0.353188
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.198836 5.410589
2 0.323864 8.812799
3 0.353177 9.610424
Converged root to diff. 0.000012 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -123.964953220235060
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4106 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9524 %
Double Excitation Contribution : 10.0476 %
||T1||/||T2|| : 2.9921
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 | | -0.246741 |
| 3 1 | 1 5 | 21 | | 0.898743 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.086651 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.094828 |
| 3 1 1 1 | 4 3 1 4 | 4 36 | 1334 | 0.079569 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | 0.146756 |
| 1 1 3 1 | 7 5 1 3 | 34 27 | 1022 | -0.069718 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.067755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.189687
Printed all double excitations greater than 0.063396
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.7994 %
Double Excitation Contribution : 19.2006 %
||T1||/||T2|| : 2.0514
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 | | 0.831855 |
| 1 3 | 3 1 | 30 | | -0.180234 |
| 3 1 | 1 4 | 16 | | 0.276742 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.102527 |
| 3 1 1 1 | 4 4 3 5 | 14 48 | 1800 | -0.209562 |
| 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.128678 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.167920 |
| 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.149248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.179777
Printed all double excitations greater than 0.087637
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.9769 %
Double Excitation Contribution : 28.0231 %
||T1||/||T2|| : 1.6026
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 | | -0.317394 |
| 3 1 | 1 4 | 16 | | 0.731676 |
| 3 1 | 1 5 | 21 | | 0.249546 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.259653 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.196781 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.131711 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.233367 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.139062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9464
Printed all single excitations greater than 0.169678
Printed all double excitations greater than 0.105874
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= 0.323864
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.199002 5.415119
2 0.324176 8.821271
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= 0.324176
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.199000 5.415059
2 0.324172 8.821166
Converged root to diff. 0.000004 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -123.993957924952682
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0448 %
Double Excitation Contribution : 9.9552 %
||T1||/||T2|| : 3.0075
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 | | -0.246411 |
| 3 1 | 1 5 | 21 | | 0.899337 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.085609 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.093926 |
| 3 1 1 1 | 4 3 1 4 | 4 36 | 1334 | 0.079348 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | 0.146237 |
| 1 1 3 1 | 7 5 1 3 | 34 27 | 1022 | -0.069531 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.066800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.189784
Printed all double excitations greater than 0.063104
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.1089 %
Double Excitation Contribution : 18.8911 %
||T1||/||T2|| : 2.0721
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 | | 0.834913 |
| 1 3 | 3 1 | 30 | | -0.180796 |
| 3 1 | 1 4 | 16 | | 0.272853 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.101113 |
| 3 1 1 1 | 4 4 3 5 | 14 48 | 1800 | -0.208940 |
| 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.127522 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.164219 |
| 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.148293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.180121
Printed all double excitations greater than 0.086928
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.199000
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.199646 5.432648
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.199646
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.199642 5.432547
Converged root to diff. 0.000004 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -124.118487363687649
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3871 %
Double Excitation Contribution : 9.6129 %
||T1||/||T2|| : 3.0664
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 | | -0.245365 |
| 3 1 | 1 5 | 21 | | 0.901483 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.081635 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.090430 |
| 3 1 1 1 | 4 3 1 4 | 4 36 | 1334 | 0.078507 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.062647 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | 0.144227 |
| 1 1 3 1 | 7 5 1 3 | 34 27 | 1022 | -0.068796 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.063281 |
| 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.062647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.190144
Printed all double excitations greater than 0.062009
*******************************************************************************
--------------------------
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= 0.317644
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1181890038 3.2160863927
2 0.2899113976 7.8888904272
3 0.3127043198 8.5091173905
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.199940810357489
@@ 3 2 -124.028218416581581
@@ 3 3 -124.005425494381768
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2161 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8480 %
Double Excitation Contribution (+/-): 0.1920 % / 0.9600 %
||T1||/||T2|| : 9.2630
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 | | 0.960647 |
| 3 1 | 2 5 | 22 | | -0.219425 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.022047 |
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.028042 |
| 3 1 1 1 | 4 3 1 4 | 4 36 | (-) 1334 | -0.030919 |
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.021971 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.031415 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.022490 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.198845
Printed all double excitations greater than 0.021467
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8709 %
Double Excitation Contribution (+/-): 1.8206 % / 7.3084 %
||T1||/||T2|| : 3.1550
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 | | -0.238914 |
| 3 1 | 1 4 | 16 | | 0.891368 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.112581 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.128954 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | (-) 1020 | 0.096190 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.108468 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.092744 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.190652
Printed all double excitations greater than 0.060429
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5091 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5892 %
Double Excitation Contribution (+/-): 0.9295 % / 4.4813 %
||T1||/||T2|| : 4.1811
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 | | 0.925723 |
| 1 3 | 3 1 | 30 | | -0.205087 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 4 3 5 | 14 48 | (-) 1800 | 0.090494 |
| 3 1 1 1 | 5 4 5 5 | 25 48 | (-) 1811 | 0.071966 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.047097 |
| 1 1 3 1 | 3 4 1 5 | 30 48 | (-) 1816 | 0.078644 |
| 2 1 3 2 | 1 5 1 1 | 16 30 | (+) 3066 | 0.063470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.194514
Printed all double excitations greater than 0.046522
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= 0.312704
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118197 3.216313
2 0.290016 7.891728
3 0.312738 8.510024
Converged root to diff. -0.000033 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -124.005392177092574
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8494 %
Double Excitation Contribution (+/-): 0.1916 % / 0.9590 %
||T1||/||T2|| : 9.2688
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 | | 0.960650 |
| 3 1 | 2 5 | 22 | | -0.219433 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.022032 |
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.027994 |
| 3 1 1 1 | 4 3 1 4 | 4 36 | (-) 1334 | -0.030902 |
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.021985 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.031381 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.022450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.198846
Printed all double excitations greater than 0.021453
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8917 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9215 %
Double Excitation Contribution (+/-): 1.8057 % / 7.2727 %
||T1||/||T2|| : 3.1647
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 | | -0.239985 |
| 3 1 | 1 4 | 16 | | 0.891375 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.112524 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.128299 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | (-) 1020 | 0.096023 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.107841 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.092332 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.190706
Printed all double excitations greater than 0.060261
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6011 %
Double Excitation Contribution (+/-): 0.9261 % / 4.4728 %
||T1||/||T2|| : 4.1860
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 | | 0.925485 |
| 1 3 | 3 1 | 30 | | -0.204995 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 4 3 5 | 14 48 | (-) 1800 | 0.090397 |
| 3 1 1 1 | 5 4 5 5 | 25 48 | (-) 1811 | 0.071798 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.047007 |
| 1 1 3 1 | 3 4 1 5 | 30 48 | (-) 1816 | 0.078482 |
| 2 1 3 2 | 1 5 1 1 | 16 30 | (+) 3066 | 0.063300 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.194526
Printed all double excitations greater than 0.046471
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= 0.290016
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118238 3.217433
2 0.290443 7.903361
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= 0.290443
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118239 3.217435
2 0.290443 7.903364
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 -124.027686540714498
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2174 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8571 %
Double Excitation Contribution (+/-): 0.1898 % / 0.9531 %
||T1||/||T2|| : 9.3003
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 | | 0.960655 |
| 3 1 | 2 5 | 22 | | -0.219528 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.021947 |
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.027773 |
| 3 1 1 1 | 4 3 1 4 | 4 36 | (-) 1334 | -0.030846 |
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.022003 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.031151 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.022242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.198854
Printed all double excitations greater than 0.021381
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1563 %
Double Excitation Contribution (+/-): 1.7309 % / 7.1128 %
||T1||/||T2|| : 3.2105
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 | | -0.244546 |
| 3 1 | 1 4 | 16 | | 0.891531 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.112660 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.125116 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | (-) 1020 | 0.095571 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.104630 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.089915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.190952
Printed all double excitations greater than 0.059477
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.118239
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118515 3.224962
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.118515
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118515 3.224963
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 -124.199614582875014
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2250 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9075 %
Double Excitation Contribution (+/-): 0.1784 % / 0.9141 %
||T1||/||T2|| : 9.5150
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 | | 0.960712 |
| 3 1 | 2 5 | 22 | | -0.220014 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.021409 |
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.026413 |
| 3 1 1 1 | 4 3 1 4 | 4 36 | (-) 1334 | -0.030397 |
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.022120 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.029459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.198905
Printed all double excitations greater than 0.020904
*******************************************************************************
--------------------------
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= 0.423814
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2221129016 6.0439995030
2 0.2254952868 6.1360388860
3 0.3724776407 10.1356321895
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.096016912608007
@@ 4 2 -124.092634527414887
@@ 4 3 -123.945652173536644
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.1027 %
Double Excitation Contribution : 19.8973 %
||T1||/||T2|| : 2.0064
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 | | 0.624470 |
| 3 2 | 1 1 | 11 | | 0.624470 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.145428 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | -0.147580 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.141163 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.141163 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | -0.147580 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.145428 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9517
Printed all single excitations greater than 0.179000
Printed all double excitations greater than 0.089213
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.1113 %
Double Excitation Contribution : 18.8887 %
||T1||/||T2|| : 2.0722
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 | | -0.628419 |
| 3 2 | 1 1 | 11 | | 0.628419 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.140377 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | -0.148324 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.140377 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.140377 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | 0.148324 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.140377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9553
Printed all single excitations greater than 0.180124
Printed all double excitations greater than 0.086922
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1356 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.0178 %
Double Excitation Contribution : 96.9822 %
||T1||/||T2|| : 0.1764
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 | | 0.055172 |
| 3 2 | 1 1 | 11 | | 0.055172 |
| 4 1 | 1 5 | 9 | | 0.154316 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.931290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9472
Printed all single excitations greater than 0.034744
Printed all double excitations greater than 0.196959
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= 0.372478
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223339 6.077357
2 0.226630 6.166929
3 0.374067 10.178887
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= 0.374067
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223299 6.076267
2 0.226591 6.165863
3 0.374019 10.177582
Converged root to diff. 0.000048 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -123.944110553753120
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.6955 %
Double Excitation Contribution : 19.3045 %
||T1||/||T2|| : 2.0445
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 | | 0.626863 |
| 3 2 | 1 1 | 11 | | 0.626863 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.142119 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | -0.145539 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.137676 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.137676 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | -0.145539 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.142119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.179661
Printed all double excitations greater than 0.087874
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.7151 %
Double Excitation Contribution : 18.2849 %
||T1||/||T2|| : 2.1140
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 | | -0.630841 |
| 3 2 | 1 1 | 11 | | 0.630841 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.136709 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | -0.146369 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.136709 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.136709 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | 0.146369 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.136709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9558
Printed all single excitations greater than 0.180793
Printed all double excitations greater than 0.085522
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1776 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.0542 %
Double Excitation Contribution : 96.9458 %
||T1||/||T2|| : 0.1775
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 | | 0.055697 |
| 3 2 | 1 1 | 11 | | 0.055697 |
| 4 1 | 1 5 | 9 | | 0.155170 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.931196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9473
Printed all single excitations greater than 0.034953
Printed all double excitations greater than 0.196922
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= 0.226591
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226292 6.157707
2 0.229371 6.241506
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= 0.229371
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226244 6.156407
2 0.229326 6.240276
Converged root to diff. 0.000045 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -124.088803893600570
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1564 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.1226 %
Double Excitation Contribution : 17.8774 %
||T1||/||T2|| : 2.1433
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 | | 0.632592 |
| 3 2 | 1 1 | 11 | | 0.632592 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.133969 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | -0.140382 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.129138 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.129138 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | -0.140382 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.133969 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9534
Printed all single excitations greater than 0.181243
Printed all double excitations greater than 0.084563
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.1608 %
Double Excitation Contribution : 16.8392 %
||T1||/||T2|| : 2.2223
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 | | -0.636605 |
| 3 2 | 1 1 | 11 | | 0.636605 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.127755 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | -0.141403 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.127755 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.127755 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | 0.141403 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.127755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.182385
Printed all double excitations greater than 0.082071
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.226244
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226297 6.157847
Converged root to diff. -0.000053 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.091833112306290
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.1484 %
Double Excitation Contribution : 17.8516 %
||T1||/||T2|| : 2.1452
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 | | 0.632693 |
| 3 2 | 1 1 | 11 | | 0.632693 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.133809 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | -0.140310 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.128971 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.128971 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | -0.140310 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.133809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9534
Printed all single excitations greater than 0.181272
Printed all double excitations greater than 0.084502
*******************************************************************************
--------------------------
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= 0.387441
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2228809281 6.0648985667
2 0.2242141583 6.1011776079
3 0.3183079196 8.6615990978
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.095248886125006
@@ 4 2 -124.093915655850793
@@ 4 3 -123.999821894575319
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9941 %
Double Excitation Contribution (+/-): 1.9109 % / 5.0950 %
||T1||/||T2|| : 3.6433
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 | | 0.672805 |
| 3 2 | 1 1 | 11 | | 0.672805 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.072190 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | -0.075703 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | 0.079626 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.067496 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.067496 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | -0.075703 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | 0.079626 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.072190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.192867
Printed all double excitations greater than 0.052937
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4260 %
Double Excitation Contribution (+/-): 1.9705 % / 5.6036 %
||T1||/||T2|| : 3.4933
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 | | -0.670886 |
| 3 2 | 1 1 | 11 | | 0.670886 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.075796 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | -0.076490 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | 0.080006 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.068760 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.068760 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | 0.076490 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | -0.080006 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.075796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.192277
Printed all double excitations greater than 0.055042
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.3115 %
Double Excitation Contribution (+/-): 11.3515 % / 84.3370 %
||T1||/||T2|| : 0.2123
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 | | -0.144991 |
| 3 2 | 1 1 | 11 | | 0.144991 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | 0.318389 |
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.851414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9318
Printed all single excitations greater than 0.041528
Printed all double excitations greater than 0.195641
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= 0.318308
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.224102 6.098119
2 0.225603 6.138972
3 0.321031 8.735694
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= 0.321031
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.224040 6.096442
2 0.225539 6.137229
3 0.320928 8.732892
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= 0.320928
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.224039 6.096415
2 0.225538 6.137204
3 0.320932 8.732998
Converged root to diff. -0.000004 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -123.997198021823081
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3028 %
Double Excitation Contribution (+/-): 1.8411 % / 4.8561 %
||T1||/||T2|| : 3.7325
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 | | 0.674023 |
| 3 2 | 1 1 | 11 | | 0.674023 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.069468 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | -0.074170 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | 0.078170 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.064587 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.064587 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | -0.074170 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | 0.078170 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.069468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.193187
Printed all double excitations greater than 0.051758
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7496 %
Double Excitation Contribution (+/-): 1.8951 % / 5.3553 %
||T1||/||T2|| : 3.5766
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 | | -0.672168 |
| 3 2 | 1 1 | 11 | | 0.672168 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.073285 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | -0.074880 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | 0.078494 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.065952 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.065952 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | 0.074880 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | -0.078494 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.073285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.192613
Printed all double excitations greater than 0.053853
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.3627 %
Double Excitation Contribution (+/-): 11.1489 % / 84.4884 %
||T1||/||T2|| : 0.2136
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 | | -0.145884 |
| 3 2 | 1 1 | 11 | | 0.145884 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | 0.315468 |
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.853142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9327
Printed all single excitations greater than 0.041774
Printed all double excitations greater than 0.195589
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= 0.225538
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.225533 6.137052
2 0.227238 6.183457
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= 0.227238
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.225505 6.136305
2 0.227204 6.182526
Converged root to diff. 0.000034 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -124.090926154401018
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6706 %
Double Excitation Contribution (+/-): 1.7564 % / 4.5730 %
||T1||/||T2|| : 3.8470
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 | | 0.675478 |
| 3 2 | 1 1 | 11 | | 0.675478 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.066184 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | -0.072292 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | 0.076308 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.061105 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.061105 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | -0.072292 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | 0.076308 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.066184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.193567
Printed all double excitations greater than 0.050317
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1825 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1364 %
Double Excitation Contribution (+/-): 1.8047 % / 5.0590 %
||T1||/||T2|| : 3.6837
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 | | -0.673702 |
| 3 2 | 1 1 | 11 | | 0.673702 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.070222 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | -0.072924 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | 0.076544 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.062579 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.062579 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | 0.072924 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | -0.076544 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.070222 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.193014
Printed all double excitations greater than 0.052397
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.225505
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.225537 6.137180
Converged root to diff. -0.000032 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.092592607681638
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6755 %
Double Excitation Contribution (+/-): 1.7553 % / 4.5692 %
||T1||/||T2|| : 3.8486
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 | | 0.675494 |
| 3 2 | 1 1 | 11 | | 0.675494 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.066141 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | -0.072273 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | 0.076283 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.061067 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.061067 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | -0.072273 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | 0.076283 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.066141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.193572
Printed all double excitations greater than 0.050297
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -124.0211704098
Total MP2 energy: -124.2886497281
Total CC2 energy: -124.3019905298
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2123076 | 5.77718 | 46596.122 | 90.76 |
| ^1A1 | 2 | 0.2133427 | 5.80535 | 46823.318 | 87.64 |
| ^1A1 | 3 | 0.3620091 | 9.85077 | 79451.803 | 94.55 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2053586 | 5.58809 | 45071.002 | 96.44 |
| ^3A1 | 2 | 0.2110016 | 5.74165 | 46309.501 | 96.16 |
| ^3A1 | 3 | 0.2474749 | 6.73413 | 54314.463 | 99.17 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1970228 | 5.36126 | 43241.500 | 94.02 |
| ^1B1 | 2 | 0.3331924 | 9.06663 | 73127.273 | 91.73 |
| ^1B1 | 3 | 0.3738588 | 10.17322 | 82052.525 | 92.72 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1076214 | 2.92853 | 23620.173 | 99.39 |
| ^3B1 | 2 | 0.2991401 | 8.14002 | 65653.666 | 97.22 |
| ^3B1 | 3 | 0.3176279 | 8.64309 | 69711.259 | 97.37 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1970228 | 5.36126 | 43241.500 | 94.02 |
| ^1B2 | 2 | 0.3331924 | 9.06663 | 73127.273 | 91.73 |
| ^1B2 | 3 | 0.3738588 | 10.17322 | 82052.525 | 92.72 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1076214 | 2.92853 | 23620.173 | 99.39 |
| ^3B2 | 2 | 0.2991401 | 8.14002 | 65653.666 | 97.22 |
| ^3B2 | 3 | 0.3176279 | 8.64309 | 69711.259 | 97.37 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2123081 | 5.77720 | 46596.236 | 88.07 |
| ^1A2 | 2 | 0.2145260 | 5.83755 | 47083.020 | 88.93 |
| ^1A2 | 3 | 0.6191928 | 16.84909 | 135897.112 | 87.79 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2110006 | 5.74162 | 46309.285 | 96.16 |
| ^3A2 | 2 | 0.2136494 | 5.81370 | 46890.633 | 95.86 |
| ^3A2 | 3 | 0.6206057 | 16.88754 | 136207.213 | 95.28 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.0896829752
2 ^1A1 -124.0886477918
3 ^1A1 -123.9399814774
1 ^3A1 -124.0966319324
2 ^3A1 -124.0909889176
3 ^3A1 -124.0545156248
1 ^1B1 -124.1049677591
2 ^1B1 -123.9687981530
3 ^1B1 -123.9281317132
1 ^3B1 -124.1943691036
2 ^3B1 -124.0028504139
3 ^3B1 -123.9843626608
1 ^1B2 -124.1049677591
2 ^1B2 -123.9687981530
3 ^1B2 -123.9281317132
1 ^3B2 -124.1943691036
2 ^3B2 -124.0028504139
3 ^3B2 -123.9843626608
1 ^1A2 -124.0896824530
2 ^1A2 -124.0874645058
3 ^1A2 -123.6827977238
1 ^3A2 -124.0909898996
2 ^3A2 -124.0883410834
3 ^3A2 -123.6813847981
Total SCF energy: -124.0211704098
Total RSTAR energy: -124.3019905298
Total CCSD energy: -124.3056406581
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2447789 | 6.66077 | 53722.761 | 92.38 |
| ^1A1 | 2 | 0.2669294 | 7.26352 | 58584.234 | 92.52 |
| ^1A1 | 3 | 0.3781075 | 10.28883 | 82985.005 | 91.51 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2313682 | 6.29585 | 50779.458 | 97.39 |
| ^3A1 | 2 | 0.2402714 | 6.53812 | 52733.476 | 97.23 |
| ^3A1 | 3 | 0.2499294 | 6.80092 | 54853.152 | 98.88 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2018629 | 5.49297 | 44303.796 | 93.16 |
| ^1B1 | 2 | 0.3320273 | 9.03492 | 72871.562 | 90.97 |
| ^1B1 | 3 | 0.3743147 | 10.18562 | 82152.576 | 86.46 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1166313 | 3.17370 | 25597.621 | 99.25 |
| ^3B1 | 2 | 0.3031308 | 8.24861 | 66529.520 | 97.08 |
| ^3B1 | 3 | 0.3176435 | 8.64352 | 69714.690 | 97.37 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2018629 | 5.49297 | 44303.796 | 93.16 |
| ^1B2 | 2 | 0.3320273 | 9.03492 | 72871.562 | 90.97 |
| ^1B2 | 3 | 0.3743147 | 10.18562 | 82152.576 | 86.46 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1166313 | 3.17370 | 25597.621 | 99.25 |
| ^3B2 | 2 | 0.3031308 | 8.24861 | 66529.520 | 97.08 |
| ^3B2 | 3 | 0.3176435 | 8.64352 | 69714.690 | 97.37 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2447760 | 6.66069 | 53722.130 | 91.32 |
| ^1A2 | 2 | 0.2467529 | 6.71449 | 54156.004 | 92.34 |
| ^1A2 | 3 | 0.4238136 | 11.53255 | 93016.325 | 4.31 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2402680 | 6.53802 | 52732.726 | 97.23 |
| ^3A2 | 2 | 0.2440321 | 6.64045 | 53558.845 | 96.89 |
| ^3A2 | 3 | 0.3874407 | 10.54280 | 85033.394 | 4.59 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.0608617465
2 ^1A1 -124.0387112465
3 ^1A1 -123.9275331502
1 ^3A1 -124.0742724210
2 ^3A1 -124.0653692620
3 ^3A1 -124.0557113071
1 ^1B1 -124.1037777094
2 ^1B1 -123.9736133861
3 ^1B1 -123.9313259753
1 ^3B1 -124.1890093144
2 ^3B1 -124.0025098584
3 ^3B1 -123.9879971558
1 ^1B2 -124.1037777094
2 ^1B2 -123.9736133861
3 ^1B2 -123.9313259753
1 ^3B2 -124.1890093144
2 ^3B2 -124.0025098584
3 ^3B2 -123.9879971558
1 ^1A2 -124.0608646194
2 ^1A2 -124.0588877462
3 ^1A2 -123.8818270951
1 ^3A2 -124.0653726779
2 ^3A2 -124.0616086011
3 ^3A2 -123.9182000018
Total SCF energy: -124.0211704098
Total RSTAR energy: -124.3056406581
Total CC3 energy: -124.3181298142
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2262940 | 6.15777 | 49665.799 | 85.29 |
| ^1A1 | 2 | 0.2343547 | 6.37712 | 51434.912 | 80.77 |
| ^1A1 | 3 | 0.3676135 | 10.00327 | 80681.833 | 86.51 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2197777 | 5.98046 | 48235.636 | 94.02 |
| ^3A1 | 2 | 0.2255328 | 6.13706 | 49498.735 | 93.68 |
| ^3A1 | 3 | 0.2475245 | 6.73549 | 54325.356 | 98.29 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1996425 | 5.43255 | 43816.453 | 90.39 |
| ^1B1 | 2 | 0.3241719 | 8.82117 | 71147.505 | 81.11 |
| ^1B1 | 3 | 0.3531766 | 9.61042 | 77513.302 | 71.98 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1185152 | 3.22496 | 26011.086 | 98.91 |
| ^3B1 | 2 | 0.2904433 | 7.90336 | 63744.930 | 91.16 |
| ^3B1 | 3 | 0.3127376 | 8.51002 | 68637.977 | 94.60 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1996425 | 5.43255 | 43816.453 | 90.39 |
| ^1B2 | 2 | 0.3241719 | 8.82117 | 71147.505 | 81.11 |
| ^1B2 | 3 | 0.3531766 | 9.61042 | 77513.302 | 71.98 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1185152 | 3.22496 | 26011.086 | 98.91 |
| ^3B2 | 2 | 0.2904433 | 7.90336 | 63744.930 | 91.16 |
| ^3B2 | 3 | 0.3127376 | 8.51002 | 68637.977 | 94.60 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2262967 | 6.15785 | 49666.385 | 82.15 |
| ^1A2 | 2 | 0.2293259 | 6.24028 | 50331.221 | 83.16 |
| ^1A2 | 3 | 0.3740193 | 10.17758 | 82087.739 | 3.05 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2255372 | 6.13718 | 49499.695 | 93.68 |
| ^3A2 | 2 | 0.2272037 | 6.18253 | 49865.439 | 93.14 |
| ^3A2 | 3 | 0.3209318 | 8.73300 | 70436.386 | 4.36 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.0918357829
2 ^1A1 -124.0837751097
3 ^1A1 -123.9505163322
1 ^3A1 -124.0983520836
2 ^3A1 -124.0925969820
3 ^3A1 -124.0706052793
1 ^1B1 -124.1184873637
2 ^1B1 -123.9939579250
3 ^1B1 -123.9649532202
1 ^3B1 -124.1996145829
2 ^3B1 -124.0276865407
3 ^3B1 -124.0053921771
1 ^1B2 -124.1184873637
2 ^1B2 -123.9939579250
3 ^1B2 -123.9649532202
1 ^3B2 -124.1996145829
2 ^3B2 -124.0276865407
3 ^3B2 -124.0053921771
1 ^1A2 -124.0918331123
2 ^1A2 -124.0888038936
3 ^1A2 -123.9441105538
1 ^3A2 -124.0925926077
2 ^3A2 -124.0909261544
3 ^3A2 -123.9971980218
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1723.009 228.990
Date and time (Linux) : Wed Oct 9 15:38:31 2019
Host name : nazare078.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 28 minutes 43 seconds
Total wall time used in DALTON: 3 minutes 49 seconds
Date and time (Linux) : Wed Oct 9 15:38:31 2019
Host name : nazare078.cluster
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