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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 15:36:50 2019
Host name : nazare063.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/BF/DZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=5.0 Atoms=1
B 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 1.500
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 5.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 5 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
Atomic type no. 2
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
9 : 0.00000000 0.00000000 0.55032385 Isotope 1
5 : 0.00000000 0.00000000 -0.94967615 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 -0.9496761465
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.5503238535
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 : 0.793766 0.000000
Max interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr)
between atoms 2 and 1, "F " and "B ".
Min YX interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F B 0.793766
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 4.391663 0.000000 1.000000 0.000000
IC 4.391663 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 115076.92 MHz ( 3.838553 cm-1)
@ Nuclear repulsion energy : 30.000000000000 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 0.20453395 0.51987341 1.73411103
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
-26.390174 -7.796950 -1.794735 -0.756209 -0.336197
-0.110835
Huckel EWMO eigenvalues for symmetry : 2
-0.829526 -0.210374
Huckel EWMO eigenvalues for symmetry : 3
-0.829526 -0.210374
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 15:36:50 2019
Host name : nazare063.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
-Implicit frozen core calculation
-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 -122.784340124 3.51D+00 -1.23D+02 5 1 1 0
Virial theorem: -V/T = 1.979965
@ MULPOP B -0.12; F 0.12;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -123.299517740 1.08D+00 -5.15D-01 5 1 1 0
Virial theorem: -V/T = 1.951959
@ MULPOP B -0.45; F 0.45;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -123.339644723 2.49D-01 -4.01D-02 5 1 1 0
Virial theorem: -V/T = 1.966993
@ MULPOP B -0.67; F 0.67;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -123.343636461 5.74D-02 -3.99D-03 5 1 1 0
Virial theorem: -V/T = 1.964584
@ MULPOP B -0.65; F 0.65;
-----------------------------------------------------------------------------
@ 5 -123.343947759 1.18D-02 -3.11D-04 5 1 1 0
Virial theorem: -V/T = 1.965004
@ MULPOP B -0.68; F 0.68;
-----------------------------------------------------------------------------
@ 6 -123.343969902 1.79D-03 -2.21D-05 5 1 1 0
Virial theorem: -V/T = 1.964935
@ MULPOP B -0.68; F 0.68;
-----------------------------------------------------------------------------
@ 7 -123.343970467 3.05D-04 -5.65D-07 5 1 1 0
Virial theorem: -V/T = 1.964948
@ MULPOP B -0.68; F 0.68;
-----------------------------------------------------------------------------
@ 8 -123.343970478 3.22D-05 -1.07D-08 5 1 1 0
Virial theorem: -V/T = 1.964945
@ MULPOP B -0.68; F 0.68;
-----------------------------------------------------------------------------
@ 9 -123.343970478 2.38D-06 -1.17D-10 5 1 1 0
Virial theorem: -V/T = 1.964946
@ MULPOP B -0.68; F 0.68;
-----------------------------------------------------------------------------
@ 10 -123.343970478 3.54D-07 -3.41D-13 5 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -123.343970477899 3.54D-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 -26.46248534 -7.68911680 -1.95554937 -1.01047742 -0.35121076
0.23515899 0.44844473 0.88280530 0.94001512 1.43257577
1.76273569 2.42978781 3.29330623 3.84873930 5.69923559
8.01720308
2 B1 -0.98957152 0.18712996 0.58120096 1.26585710 1.41461540
4.30978455
3 B2 -0.98957152 0.18712996 0.58120096 1.26585710 1.41461540
4.30978455
4 A2 0.88280530 3.84873930
E(LUMO) : 0.18712996 au (symmetry 2)
- E(HOMO) : -0.35121076 au (symmetry 1)
------------------------------------------
gap : 0.53834072 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: -123.343970477899
@ Nuclear repulsion: 30.000000000000
@ Electronic energy: -153.343970477899
@ Final gradient norm: 0.000000354382
Date and time (Linux) : Wed Oct 9 15:36:50 2019
Host name : nazare063.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 -0.0010 1.0050 -0.0527 0.0156 0.0425 -0.0710 -0.1933
2 B :s -0.0028 0.0490 0.6054 -0.5731 -0.5453 -0.2659 -1.1081
3 B :s 0.0013 -0.0253 -0.3452 0.3609 -0.3446 1.1993 2.4828
4 B :pz -0.0020 0.0317 0.5008 -0.5744 0.5681 0.1873 1.0475
5 B :pz 0.0012 -0.0154 -0.2511 0.3101 -0.1264 1.0620 -1.0845
6 B :dxx 0.0004 -0.0023 -0.0170 0.0158 -0.0137 -0.0696 -0.2454
7 B :dyy 0.0004 -0.0023 -0.0170 0.0158 -0.0137 -0.0696 -0.2454
8 B :dzz -0.0002 0.0034 0.0547 -0.0574 0.0340 0.0060 -0.2205
9 F :s 1.0013 -0.0029 0.0096 -0.0161 0.0113 0.0220 0.0362
10 F :s 0.0089 0.0350 1.0058 0.1718 0.1912 -0.1895 0.1370
11 F :s -0.0028 -0.0506 -0.5147 0.5533 -0.0860 -0.8012 -0.5445
12 F :pz -0.0032 -0.0319 -0.2682 1.0122 -0.0704 -0.1054 -0.0823
13 F :pz 0.0017 0.0234 0.1775 -0.2330 0.0691 -0.0731 0.4227
14 F :dxx -0.0012 -0.0015 0.0012 0.0034 -0.0048 0.0147 0.0101
15 F :dyy -0.0012 -0.0015 0.0012 0.0034 -0.0048 0.0147 0.0101
16 F :dzz -0.0005 0.0056 0.0233 -0.0223 0.0128 0.0013 -0.0179
Orbital 8 9 10 11 12 13 14
1 B :s -0.0000 -0.3193 0.9412 -0.2082 0.4821 -1.5817 -0.0000
2 B :s -0.0000 -1.4862 4.3318 0.5327 0.6542 -6.0381 -0.0000
3 B :s 0.0000 0.3234 -2.4413 1.2993 -1.1307 3.5807 0.0000
4 B :pz -0.0000 0.0842 -0.1285 -0.6099 -0.6434 -3.5418 0.0000
5 B :pz 0.0000 -0.4811 -0.5227 0.5565 0.5168 1.5650 -0.0000
6 B :dxx 0.4950 0.4378 -0.2113 -0.4868 0.5476 0.2078 0.1235
7 B :dyy -0.4950 0.4378 -0.2113 -0.4868 0.5476 0.2078 -0.1235
8 B :dzz -0.0000 -0.4664 -0.9530 -0.7282 -0.0597 -0.5846 0.0000
9 F :s -0.0000 -0.0302 -0.0713 0.3323 0.6944 0.0730 -0.0000
10 F :s -0.0000 -0.2597 -0.4611 1.4457 2.6636 0.4624 -0.0000
11 F :s 0.0000 1.3203 0.8371 -1.2906 -3.5089 3.4591 0.0000
12 F :pz 0.0000 0.4338 -0.5589 0.7167 -0.7048 -0.9609 0.0000
13 F :pz -0.0000 -0.4318 1.9754 -0.9287 1.4180 -0.3075 -0.0000
14 F :dxx 0.0226 0.0065 -0.0324 0.0807 0.0531 0.1622 -0.5097
15 F :dyy -0.0226 0.0065 -0.0324 0.0807 0.0531 0.1622 0.5097
16 F :dzz 0.0000 -0.0205 0.0045 0.0438 0.2856 -0.3444 -0.0000
Orbital 15
1 B :s 3.6403
2 B :s 11.8263
3 B :s -6.8854
4 B :pz 5.0705
5 B :pz -2.5329
6 B :dxx -0.3051
7 B :dyy -0.3051
8 B :dzz 0.2328
9 F :s 0.2980
10 F :s 1.0167
11 F :s -6.9424
12 F :pz 0.7781
13 F :pz 2.2987
14 F :dxx 0.2866
15 F :dyy 0.2866
16 F :dzz -0.5796
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 B :px -0.4151 -0.2392 1.8070 1.4932 0.0394 1.3769
2 B :px 0.2002 -0.9298 -1.4836 -0.2892 -0.3623 -0.6030
3 B :dxz -0.0848 -0.0339 -0.2092 1.5970 0.3196 0.6675
4 F :px -0.9430 0.3251 -0.2914 0.1114 -1.3232 0.0720
5 F :px 0.1703 0.2098 -0.1566 -2.0509 1.5566 -1.0505
6 F :dxz 0.0451 -0.0064 -0.0427 -0.0637 0.0273 1.1123
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 B :py -0.4151 -0.2392 1.8070 1.4932 0.0394 1.3769
2 B :py 0.2002 -0.9298 -1.4836 -0.2892 -0.3623 -0.6030
3 B :dyz -0.0848 -0.0339 -0.2092 1.5970 0.3196 0.6675
4 F :py -0.9430 0.3251 -0.2914 0.1114 -1.3232 0.0720
5 F :py 0.1703 0.2098 -0.1566 -2.0509 1.5566 -1.0505
6 F :dyz 0.0451 -0.0064 -0.0427 -0.0637 0.0273 1.1123
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2
1 B :dxy -0.9900 -0.2469
2 F :dxy -0.0451 1.0194
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 15:36:50 2019
Host name : nazare063.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.4625
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.6891
In total frozen-core per symmetry-class: 2 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 43
Number of t2 amplitudes : 1894
Total number of amplitudes in ccsd : 1937
Iter. 1: Coupled cluster MP2 energy : -123.5739735177061362
Iter. 1: Coupled cluster CC2 energy : -123.5738804466487437
Iter. 2: Coupled cluster CC2 energy : -123.5752364936305980
Iter. 3: Coupled cluster CC2 energy : -123.5754369311882499
Iter. 4: Coupled cluster CC2 energy : -123.5754161931622406
Iter. 5: Coupled cluster CC2 energy : -123.5754148592179718
Iter. 6: Coupled cluster CC2 energy : -123.5754154367377282
Iter. 7: Coupled cluster CC2 energy : -123.5754154272414524
CC2 energy converged to within 0.10D-07 is -123.575415427241
Final 2-norm of the CC vector function: 5.66089447D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -123.3439704779
Total MP2 energy: -123.5739735177
Total CC2 energy: -123.5754154272
+--------------------------------------------+
! 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: 1937
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3536224916 9.6225574832
2 0.5580110174 15.1842521885
3 0.7941608568 21.6102162002
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.221792935678010
@@ 1 2 -123.017404409819477
@@ 1 3 -122.781254570392164
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6226 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8253 %
Double Excitation Contribution : 2.1747 %
||T1||/||T2|| : 6.7070
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.987349 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | 0.052002 |
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.092981 |
| 1 1 1 1 | 4 1 3 3 | 26 23 | 348 | 0.032646 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.041691 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.041691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.197813
Printed all double excitations greater than 0.029494
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5070 %
Double Excitation Contribution : 1.4930 %
||T1||/||T2|| : 8.1228
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 24 | | 0.986721 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | 0.055161 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.036635 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.039152 |
| 2 2 1 1 | 2 2 3 3 | 12 12 | 1024 | -0.028941 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.036627 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.039150 |
| 3 3 1 1 | 2 2 3 3 | 12 12 | 1430 | -0.028941 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.198501
Printed all double excitations greater than 0.024438
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.6102 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4812 %
Double Excitation Contribution : 3.5188 %
||T1||/||T2|| : 5.2363
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 | 34 | | 0.672855 |
| 3 3 | 1 1 | 39 | | -0.672881 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.048827 |
| 3 2 3 2 | 4 1 1 1 | 42 34 | 895 | 0.041418 |
| 3 2 3 2 | 1 4 1 1 | 39 37 | 778 | -0.041417 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.048827 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.046540 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.046540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.196450
Printed all double excitations greater than 0.037517
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3831
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no. 34
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3245177899 8.8305782628
2 0.4471189117 12.1667244936
3 0.7492339232 20.3876921462
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.250897637383616
@@ 1 2 -123.128296515550204
@@ 1 3 -122.826181504081262
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8306 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5609 %
Double Excitation Contribution (+/-): 0.0879 % / 0.3512 %
||T1||/||T2|| : 15.0578
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.991214 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.032794 |
| 1 1 1 1 | 4 1 3 3 | 26 23 | (-) 348 | 0.022758 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.020014 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.020014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.199560
Printed all double excitations greater than 0.013253
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.8335 %
Double Excitation Contribution (+/-): 0.0285 % / 0.1380 %
||T1||/||T2|| : 24.4858
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 24 | | 0.993249 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.011070 |
| 1 1 1 1 | 4 2 3 3 | 26 24 | (-) 349 | 0.010413 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | -0.013912 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | -0.013914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.199833
Printed all double excitations greater than 0.008161
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3877 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0388 %
Double Excitation Contribution (+/-): 0.4130 % / 0.5483 %
||T1||/||T2|| : 10.1504
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 | 34 | | 0.649500 |
| 2 2 | 2 1 | 35 | | -0.211597 |
| 3 3 | 1 1 | 39 | | 0.649271 |
| 3 3 | 2 1 | 40 | | -0.211532 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 4 1 1 1 | 37 34 | (-) 700 | 0.021743 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.033039 |
| 3 3 3 3 | 4 1 1 1 | 42 39 | (-) 900 | 0.021735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.199036
Printed all double excitations greater than 0.019609
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no.481
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3086103964 8.3977160682
2 0.5845174938 15.9055301023
3 0.7799943263 21.2247252949
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -123.266805030819270
@@ 2 2 -122.990897933401101
@@ 2 3 -122.795421100926916
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6476 %
Double Excitation Contribution : 2.3524 %
||T1||/||T2|| : 6.4428
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.984946 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.054872 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.087652 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.034358 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.052645 |
| 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.034358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.197634
Printed all double excitations greater than 0.030675
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8788 %
Double Excitation Contribution : 2.1212 %
||T1||/||T2|| : 6.7930
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 12 | | 0.983895 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.031490 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.092836 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.039160 |
| 1 1 2 1 | 7 7 1 2 | 22 18 | 498 | 0.031828 |
| 2 3 3 1 | 1 3 1 2 | 12 8 | 1328 | -0.031828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.197867
Printed all double excitations greater than 0.029128
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.2247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7559 %
Double Excitation Contribution : 4.2441 %
||T1||/||T2|| : 4.7500
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.952827 |
| 2 1 | 2 2 | 7 | | -0.203248 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | 227 | -0.045050 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.068611 |
| 2 1 1 1 | 3 10 1 1 | 3 10 | 255 | 0.045012 |
| 2 1 1 1 | 5 10 1 1 | 5 10 | 257 | 0.059951 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | -0.078798 |
| 1 1 2 1 | 11 9 1 1 | 26 9 | 250 | 0.047101 |
| 4 1 3 1 | 2 9 1 1 | 28 9 | 252 | 0.060924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.195710
Printed all double excitations greater than 0.041202
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2185233657 5.9463232638
2 0.5147608607 14.0073555564
3 0.7652446254 20.8233655162
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -123.356892061507523
@@ 2 2 -123.060654566553097
@@ 2 3 -122.810170801847107
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7350 %
Double Excitation Contribution (+/-): 0.0455 % / 0.2195 %
||T1||/||T2|| : 19.4006
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.958127 |
| 2 1 | 2 3 | 12 | | -0.277005 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.011190 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.023570 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | -0.012433 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.010472 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | 0.012277 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9979
Printed all single excitations greater than 0.199735
Printed all double excitations greater than 0.010295
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7639 %
Double Excitation Contribution (+/-): 0.0471 % / 0.1890 %
||T1||/||T2|| : 20.5581
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.271996 |
| 2 1 | 2 3 | 12 | | 0.960302 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.011786 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | -0.010232 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.013431 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | -0.015034 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | -0.013619 |
| 1 1 2 1 | 8 7 1 2 | 23 18 | (-) 499 | -0.012252 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9986
Printed all single excitations greater than 0.199764
Printed all double excitations greater than 0.009717
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5060 %
Double Excitation Contribution (+/-): 0.5033 % / 0.9907 %
||T1||/||T2|| : 8.1199
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.950874 |
| 2 1 | 2 2 | 7 | | -0.256105 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | -0.029178 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.033640 |
| 2 1 1 1 | 5 10 1 1 | 5 10 | (+) 257 | 0.027241 |
| 2 1 1 1 | 5 10 1 1 | 5 10 | (-) 257 | -0.029448 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.030931 |
| 4 1 3 1 | 2 9 1 1 | 28 9 | (+) 252 | 0.031609 |
| 4 1 3 1 | 2 9 1 1 | 28 9 | (-) 252 | -0.029583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.198500
Printed all double excitations greater than 0.024446
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no.481
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3086103964 8.3977160682
2 0.5845174938 15.9055301023
3 0.7799943263 21.2247252949
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -123.266805030819285
@@ 3 2 -122.990897933401087
@@ 3 3 -122.795421100926916
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6476 %
Double Excitation Contribution : 2.3524 %
||T1||/||T2|| : 6.4428
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.984946 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.054872 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.087652 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.034358 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.052645 |
| 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.034358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.197634
Printed all double excitations greater than 0.030675
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8788 %
Double Excitation Contribution : 2.1212 %
||T1||/||T2|| : 6.7930
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 12 | | 0.983895 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.031490 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.092836 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.039160 |
| 1 1 3 1 | 5 7 1 2 | 22 18 | 498 | -0.031828 |
| 2 2 3 1 | 1 3 1 2 | 12 8 | 1328 | -0.031828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.197867
Printed all double excitations greater than 0.029128
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.2247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7559 %
Double Excitation Contribution : 4.2441 %
||T1||/||T2|| : 4.7500
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.952827 |
| 3 1 | 2 2 | 7 | | -0.203248 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | 227 | -0.045050 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.078798 |
| 3 1 1 1 | 3 10 1 1 | 3 10 | 255 | 0.047101 |
| 3 1 1 1 | 5 10 1 1 | 5 10 | 257 | 0.060924 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | -0.068611 |
| 1 1 3 1 | 9 9 1 1 | 26 9 | 250 | 0.045012 |
| 1 1 3 1 | 11 9 1 1 | 28 9 | 252 | 0.059951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.195710
Printed all double excitations greater than 0.041202
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2185233657 5.9463232638
2 0.5147608607 14.0073555564
3 0.7652446254 20.8233655162
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -123.356892061507523
@@ 3 2 -123.060654566553083
@@ 3 3 -122.810170801847107
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7350 %
Double Excitation Contribution (+/-): 0.0455 % / 0.2195 %
||T1||/||T2|| : 19.4006
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.958127 |
| 3 1 | 2 3 | 12 | | -0.277005 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.011190 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.023570 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | -0.012433 |
| 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.012277 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | 0.010472 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9979
Printed all single excitations greater than 0.199735
Printed all double excitations greater than 0.010295
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7639 %
Double Excitation Contribution (+/-): 0.0471 % / 0.1890 %
||T1||/||T2|| : 20.5581
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.271996 |
| 3 1 | 2 3 | 12 | | 0.960302 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.011786 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | -0.010232 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | 0.013431 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | -0.015034 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | -0.013619 |
| 1 1 3 1 | 6 7 1 2 | 23 18 | (-) 499 | -0.012252 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9986
Printed all single excitations greater than 0.199764
Printed all double excitations greater than 0.009717
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5060 %
Double Excitation Contribution (+/-): 0.5033 % / 0.9907 %
||T1||/||T2|| : 8.1199
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.950874 |
| 3 1 | 2 2 | 7 | | -0.256105 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.030931 |
| 3 1 1 1 | 5 10 1 1 | 5 10 | (+) 257 | 0.031609 |
| 3 1 1 1 | 5 10 1 1 | 5 10 | (-) 257 | -0.029583 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | 0.033640 |
| 1 1 3 1 | 11 9 1 1 | 28 9 | (-) 252 | -0.029448 |
| 4 2 1 1 | 1 2 1 3 | 1 12 | (+) 1381 | -0.027241 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | 0.029178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.198500
Printed all double excitations greater than 0.024446
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1488
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.307
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7938297465 21.6012062303
2 0.7941611547 21.6102243053
3 0.8778041760 23.8862666937
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -122.781585680704922
@@ 4 2 -122.781254272537552
@@ 4 3 -122.697611251262856
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.6012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6372 %
Double Excitation Contribution : 3.3628 %
||T1||/||T2|| : 5.3607
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 | 12 | | -0.672026 |
| 3 2 | 1 1 | 7 | | 0.672026 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.044370 |
| 4 1 1 1 | 1 11 2 3 | 3 33 | 1299 | -0.039449 |
| 3 1 2 1 | 1 8 1 2 | 7 19 | 1079 | 0.039449 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.044370 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.044370 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.044370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.196608
Printed all double excitations greater than 0.036676
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.6102 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5296 %
Double Excitation Contribution : 4.4704 %
||T1||/||T2|| : 4.6227
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.669544 |
| 3 2 | 1 1 | 7 | | 0.669544 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.092619 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.051089 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.046089 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.046089 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.051089 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.195479
Printed all double excitations greater than 0.042286
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.8863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9423 %
Double Excitation Contribution : 10.0577 %
||T1||/||T2|| : 2.9904
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 5 | | 0.943413 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.281509 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.068006 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.068006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.189676
Printed all double excitations greater than 0.063428
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2960
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7685285406 20.9127253945
2 0.7917787664 21.5453962228
3 0.8456479046 23.0112500390
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -122.806886886645955
@@ 4 2 -122.783636660802941
@@ 4 3 -122.729767522621572
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.9127 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0360 %
Double Excitation Contribution (+/-): 0.2849 % / 0.6791 %
||T1||/||T2|| : 10.1358
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 | 12 | | 0.639143 |
| 3 2 | 1 1 | 7 | | 0.639143 |
| 4 1 | 1 3 | 5 | | 0.301136 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.019785 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.019785 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9531
Printed all single excitations greater than 0.199034
Printed all double excitations greater than 0.019637
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.5454 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6362 %
Double Excitation Contribution (+/-): 0.3382 % / 1.0256 %
||T1||/||T2|| : 8.5045
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 | 12 | | 0.678518 |
| 3 2 | 1 1 | 7 | | -0.678518 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.039482 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.024902 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.024902 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.198632
Printed all double excitations greater than 0.023356
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7006 %
Double Excitation Contribution (+/-): 0.0517 % / 0.2477 %
||T1||/||T2|| : 18.2486
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 | 12 | | 0.209447 |
| 3 2 | 1 1 | 7 | | 0.209447 |
| 4 1 | 1 3 | 5 | | -0.952569 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 10 1 1 3 | 27 11 | (-) 307 | -0.014144 |
| 3 1 1 2 | 1 1 3 1 | 11 16 | (-) 431 | 0.014144 |
| 4 1 1 1 | 1 2 2 2 | 3 13 | (-) 979 | 0.013324 |
| 4 1 1 1 | 2 2 2 2 | 4 13 | (-) 980 | 0.014903 |
| 4 1 1 1 | 2 2 3 2 | 6 13 | (-) 982 | 0.014018 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9981
Printed all single excitations greater than 0.199700
Printed all double excitations greater than 0.010943
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 43
Number of t2 amplitudes : 1894
Total number of amplitudes in ccsd : 1937
Iter. 1: Coupled cluster RSTAR energy : -123.5754154272414524
Iter. 1: Coupled cluster CCSD energy : -123.5829157955420783
Iter. 2: Coupled cluster CCSD energy : -123.5878879489114581
Iter. 3: Coupled cluster CCSD energy : -123.5877384459313504
Iter. 4: Coupled cluster CCSD energy : -123.5877361545425117
Iter. 5: Coupled cluster CCSD energy : -123.5877344688461221
Iter. 6: Coupled cluster CCSD energy : -123.5877296322568384
Iter. 7: Coupled cluster CCSD energy : -123.5877297421811676
Iter. 8: Coupled cluster CCSD energy : -123.5877297763597369
Iter. 9: Coupled cluster CCSD energy : -123.5877297761249878
CCSD energy converged to within 0.10D-07 is -123.587729776125
Final 2-norm of the CC vector function: 7.57702088D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -123.3439704779
Total RSTAR energy: -123.5754154272
Total CCSD energy: -123.5877297761
+--------------------------------------------+
! 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: 1937
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 0.3525301511 9.5928333877
2 0.5523831503 15.0311101352
3 0.6319382368 17.1959141579
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.235199625006544
@@ 1 2 -123.035346625779582
@@ 1 3 -122.955791539347913
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5928 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0352 %
Double Excitation Contribution : 3.9648 %
||T1||/||T2|| : 4.9216
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.978260 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | 0.060187 |
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.131174 |
| 1 1 1 1 | 4 1 3 3 | 26 23 | 348 | 0.061634 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.053863 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.053863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.195995
Printed all double excitations greater than 0.039824
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1462 %
Double Excitation Contribution : 3.8538 %
||T1||/||T2|| : 4.9948
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 24 | | 0.974535 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | 0.091649 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.062840 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.059204 |
| 2 2 1 1 | 2 2 3 3 | 12 12 | 1024 | -0.062743 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.062840 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.059204 |
| 3 3 1 1 | 2 2 3 3 | 12 12 | 1430 | -0.062743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.196108
Printed all double excitations greater than 0.039262
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1959 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.7512 %
Double Excitation Contribution : 83.2488 %
||T1||/||T2|| : 0.4486
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 25 | | -0.333625 |
| 2 2 | 1 1 | 34 | | -0.160676 |
| 3 3 | 1 1 | 39 | | 0.160676 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.496368 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.402848 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.496368 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | -0.402848 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.081857
Printed all double excitations greater than 0.182482
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3831
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 0.3259285862 8.8689679842
2 0.4516444831 12.2898715568
3 0.7465618251 20.3149806595
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.261801189920902
@@ 1 2 -123.136085292993087
@@ 1 3 -122.841167951018505
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2126 %
Double Excitation Contribution (+/-): 0.0987 % / 0.6887 %
||T1||/||T2|| : 11.2248
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.989766 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.048949 |
| 1 1 1 1 | 4 1 3 3 | 26 23 | (-) 348 | 0.033631 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.026825 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.026825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.199211
Printed all double excitations greater than 0.017747
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2899 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5746 %
Double Excitation Contribution (+/-): 0.0331 % / 0.3922 %
||T1||/||T2|| : 15.3003
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 24 | | 0.992097 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.020356 |
| 1 1 1 1 | 4 2 3 3 | 26 24 | (-) 349 | 0.016383 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | -0.030361 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | -0.030361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.199574
Printed all double excitations greater than 0.013044
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3150 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5120 %
Double Excitation Contribution (+/-): 0.4380 % / 1.0501 %
||T1||/||T2|| : 8.1365
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 | 34 | | 0.648271 |
| 2 2 | 2 1 | 35 | | -0.216946 |
| 3 3 | 1 1 | 39 | | 0.648171 |
| 3 3 | 2 1 | 40 | | -0.216915 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.028568 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | -0.039179 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | -0.039171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.198506
Printed all double excitations greater than 0.024397
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
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 0.3056307700 8.3166363086
2 0.5761102273 15.6767567437
3 0.7656041100 20.8331475899
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -123.282099006134260
@@ 2 2 -123.011619548776054
@@ 2 3 -122.822125666125970
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3166 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3164 %
Double Excitation Contribution : 4.6836 %
||T1||/||T2|| : 4.5112
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.973256 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.073446 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.134175 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.044730 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.082895 |
| 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.044730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.195260
Printed all double excitations greater than 0.043283
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3822 %
Double Excitation Contribution : 7.6178 %
||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 1 | 2 3 | 12 | | 0.956306 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.203813 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.109669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.192231
Printed all double excitations greater than 0.055201
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.0265 %
Double Excitation Contribution : 91.9735 %
||T1||/||T2|| : 0.2954
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 | 16 | | 0.258484 |
| 2 1 | 3 3 | 13 | | -0.065507 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.815101 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.465209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.056662
Printed all double excitations greater than 0.191806
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
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 0.2225448179 6.0557525432
2 0.5171822567 14.0732450938
3 0.7485451546 20.3689497991
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -123.365184958248264
@@ 2 2 -123.070547519418810
@@ 2 3 -122.839184621568634
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5168 %
Double Excitation Contribution (+/-): 0.0471 % / 0.4360 %
||T1||/||T2|| : 14.3518
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.958215 |
| 2 1 | 2 3 | 12 | | -0.272759 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.018363 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.037187 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | -0.021640 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | 0.016301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9975
Printed all single excitations greater than 0.199516
Printed all double excitations greater than 0.013902
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4073 %
Double Excitation Contribution (+/-): 0.0636 % / 0.5291 %
||T1||/||T2|| : 12.9509
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.264237 |
| 2 1 | 2 3 | 12 | | 0.960709 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.022192 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | -0.016436 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.021974 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | -0.033275 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | -0.025676 |
| 1 1 2 1 | 8 7 1 2 | 23 18 | (-) 499 | -0.022443 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9981
Printed all single excitations greater than 0.199406
Printed all double excitations greater than 0.015397
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3689 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.3017 %
Double Excitation Contribution (+/-): 0.2828 % / 70.4155 %
||T1||/||T2|| : 0.6438
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 | 16 | | -0.460352 |
| 2 1 | 1 2 | 6 | | -0.259421 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.742620 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.353183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.108262
Printed all double excitations greater than 0.168165
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
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 0.3056307700 8.3166363086
2 0.5761102273 15.6767567437
3 0.7656041100 20.8331475899
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -123.282099006134260
@@ 3 2 -123.011619548776054
@@ 3 3 -122.822125666125956
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3166 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3164 %
Double Excitation Contribution : 4.6836 %
||T1||/||T2|| : 4.5112
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.973256 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.073446 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.134175 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.044730 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.082895 |
| 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.044730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.195260
Printed all double excitations greater than 0.043283
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3822 %
Double Excitation Contribution : 7.6178 %
||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 | |
+=============================================================================+
| 3 1 | 2 3 | 12 | | 0.956306 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.203813 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.109669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.192231
Printed all double excitations greater than 0.055201
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.0265 %
Double Excitation Contribution : 91.9735 %
||T1||/||T2|| : 0.2954
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 | 18 | | 0.258484 |
| 3 1 | 3 3 | 13 | | -0.065507 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.815101 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.465209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.056662
Printed all double excitations greater than 0.191806
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
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 0.2225448179 6.0557525432
2 0.5171822567 14.0732450938
3 0.7485451546 20.3689497991
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -123.365184958248264
@@ 3 2 -123.070547519418810
@@ 3 3 -122.839184621568634
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5168 %
Double Excitation Contribution (+/-): 0.0471 % / 0.4360 %
||T1||/||T2|| : 14.3518
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.958215 |
| 3 1 | 2 3 | 12 | | -0.272759 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.018363 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.037187 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | -0.021640 |
| 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.016301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9975
Printed all single excitations greater than 0.199516
Printed all double excitations greater than 0.013902
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4073 %
Double Excitation Contribution (+/-): 0.0636 % / 0.5291 %
||T1||/||T2|| : 12.9509
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.264237 |
| 3 1 | 2 3 | 12 | | 0.960709 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.022192 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | -0.016436 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | 0.021974 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | -0.033275 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | -0.025676 |
| 1 1 3 1 | 6 7 1 2 | 23 18 | (-) 499 | -0.022443 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9981
Printed all single excitations greater than 0.199406
Printed all double excitations greater than 0.015397
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3689 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.3017 %
Double Excitation Contribution (+/-): 0.2828 % / 70.4155 %
||T1||/||T2|| : 0.6438
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 | 18 | | -0.460352 |
| 3 1 | 1 2 | 6 | | -0.259421 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.742620 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.353183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.108262
Printed all double excitations greater than 0.168165
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1488
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 0.6319383144 17.1959162696
2 0.7895331538 21.4842899956
3 0.8037369163 21.8707940339
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -122.955791461745520
@@ 4 2 -122.798196622285616
@@ 4 3 -122.783992859798886
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.1959 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.2102 %
Double Excitation Contribution : 88.7898 %
||T1||/||T2|| : 0.3553
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 | 12 | | -0.131439 |
| 3 2 | 1 1 | 7 | | -0.131439 |
| 4 1 | 1 3 | 5 | | 0.272921 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.812110 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.329553 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.329553 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.066963
Printed all double excitations greater than 0.188457
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.4843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.6837 %
Double Excitation Contribution : 12.3163 %
||T1||/||T2|| : 2.6682
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | -0.641144 |
| 3 2 | 1 1 | 7 | | 0.641144 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.205089 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.205089 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9520
Printed all single excitations greater than 0.187279
Printed all double excitations greater than 0.070189
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.8708 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2497 %
Double Excitation Contribution : 7.7503 %
||T1||/||T2|| : 3.4500
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 | 12 | | 0.649590 |
| 3 2 | 1 1 | 7 | | 0.649590 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.182468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9366
Printed all single excitations greater than 0.192093
Printed all double excitations greater than 0.055679
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2960
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 0.6233621475 16.9625468986
2 0.7672017154 20.8766206432
3 0.8014363071 21.8081912732
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -122.964367628587638
@@ 4 2 -122.820528060764957
@@ 4 3 -122.786293468992625
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.9625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.0465 %
Double Excitation Contribution (+/-): 0.3378 % / 85.6157 %
||T1||/||T2|| : 0.4043
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 | 12 | | -0.255305 |
| 3 2 | 1 1 | 7 | | 0.255305 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.809310 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.307515 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.307515 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.074957
Printed all double excitations greater than 0.185422
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.8766 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2122 %
Double Excitation Contribution (+/-): 0.3052 % / 1.4826 %
||T1||/||T2|| : 7.4118
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 | 12 | | 0.642929 |
| 3 2 | 1 1 | 7 | | 0.642929 |
| 4 1 | 1 3 | 5 | | 0.263816 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.055136 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.055136 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9499
Printed all single excitations greater than 0.198204
Printed all double excitations greater than 0.026742
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.8082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1816 %
Double Excitation Contribution (+/-): 0.3105 % / 2.5079 %
||T1||/||T2|| : 5.8721
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 | 12 | | 0.668353 |
| 3 2 | 1 1 | 7 | | -0.668353 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.118349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9526
Printed all single excitations greater than 0.197161
Printed all double excitations greater than 0.033576
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 43
Number of t2 amplitudes : 1894
Total number of amplitudes in ccsd : 1937
Iter. 1: Coupled cluster RSTAR energy : -123.5877297761249878
Iter. 1: Coupled cluster CC3 energy : -123.5916455849792897
Iter. 2: Coupled cluster CC3 energy : -123.5916627775471852
Iter. 3: Coupled cluster CC3 energy : -123.5918342024303058
Iter. 4: Coupled cluster CC3 energy : -123.5918474984589039
Iter. 5: Coupled cluster CC3 energy : -123.5918452744659817
Iter. 6: Coupled cluster CC3 energy : -123.5918449917186734
Iter. 7: Coupled cluster CC3 energy : -123.5918449967158637
CC3 energy converged to within 0.10D-07 is -123.591844996716
Final 2-norm of the CC vector function: 2.72019960D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -123.3439704779
Total RSTAR energy: -123.5877297761
Total CC3 energy: -123.5918449967
+--------------------------------------------+
! 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: 1937
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= 0.631938
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3506687347 9.5421816703
2 0.5507753779 14.9873604221
3 0.6006801221 16.3453375891
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.241176262017134
@@ 1 2 -123.041069618791283
@@ 1 3 -122.991164874638599
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5335 %
Double Excitation Contribution : 4.4665 %
||T1||/||T2|| : 4.6248
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.975766 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | 0.068123 |
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.137056 |
| 1 1 1 1 | 4 1 3 3 | 26 23 | 348 | 0.062401 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.058833 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.058833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.195482
Printed all double excitations greater than 0.042268
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9874 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7095 %
Double Excitation Contribution : 4.2905 %
||T1||/||T2|| : 4.7230
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 24 | | 0.972624 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | 0.092137 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.072380 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.060292 |
| 2 2 1 1 | 2 2 3 3 | 12 12 | 1024 | -0.065269 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.072380 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.060292 |
| 3 3 1 1 | 2 2 3 3 | 12 12 | 1430 | -0.065269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.195662
Printed all double excitations greater than 0.041427
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.0168 %
Double Excitation Contribution : 86.9832 %
||T1||/||T2|| : 0.3868
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 25 | | -0.298621 |
| 2 2 | 1 1 | 34 | | -0.136840 |
| 3 3 | 1 1 | 39 | | 0.136840 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.515034 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.403035 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.515034 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | -0.403035 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.072158
Printed all double excitations greater than 0.186530
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= 0.600680
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.350708 9.543239
2 0.550799 14.988009
3 0.600990 16.353779
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= 0.600990
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.350707 9.543231
2 0.550799 14.988004
3 0.600988 16.353708
Converged root to diff. 0.000003 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -122.990857281926424
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5384 %
Double Excitation Contribution : 4.4616 %
||T1||/||T2|| : 4.6275
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.975790 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | 0.068038 |
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.136989 |
| 1 1 1 1 | 4 1 3 3 | 26 23 | 348 | 0.062409 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.058793 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.058793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.195487
Printed all double excitations greater than 0.042245
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7125 %
Double Excitation Contribution : 4.2875 %
||T1||/||T2|| : 4.7248
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 24 | | 0.972637 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | 0.092133 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.072338 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.060259 |
| 2 2 1 1 | 2 2 3 3 | 12 12 | 1024 | -0.065263 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.072338 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.060259 |
| 3 3 1 1 | 2 2 3 3 | 12 12 | 1430 | -0.065263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.195666
Printed all double excitations greater than 0.041413
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.0378 %
Double Excitation Contribution : 86.9622 %
||T1||/||T2|| : 0.3872
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 25 | | -0.298897 |
| 2 2 | 1 1 | 34 | | -0.136914 |
| 3 3 | 1 1 | 39 | | 0.136914 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.514843 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.403152 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.514843 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | -0.403152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.072216
Printed all double excitations greater than 0.186507
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= 0.550799
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.350768 9.544880
2 0.550840 14.989109
Converged root to diff. -0.000041 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -123.041005351164628
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5467 %
Double Excitation Contribution : 4.4533 %
||T1||/||T2|| : 4.6320
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.975832 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | 0.067891 |
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.136881 |
| 1 1 1 1 | 4 1 3 3 | 26 23 | 348 | 0.062414 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.058722 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.058722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.195496
Printed all double excitations greater than 0.042206
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7195 %
Double Excitation Contribution : 4.2805 %
||T1||/||T2|| : 4.7288
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 24 | | 0.972670 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | 0.092116 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.072231 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.060196 |
| 2 2 1 1 | 2 2 3 3 | 12 12 | 1024 | -0.065236 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.072231 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.060196 |
| 3 3 1 1 | 2 2 3 3 | 12 12 | 1430 | -0.065236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.195673
Printed all double excitations greater than 0.041379
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.350768
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.350987 9.550854
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.350987
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.350987 9.550849
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -123.240857728190235
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5775 %
Double Excitation Contribution : 4.4225 %
||T1||/||T2|| : 4.6489
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.975990 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | 0.067345 |
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.136500 |
| 1 1 1 1 | 4 1 3 3 | 26 23 | 348 | 0.062389 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.058452 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.058452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.195528
Printed all double excitations greater than 0.042059
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3831
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= 0.746562
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3239911841 8.8162485915
2 0.4519796270 12.2989912855
3 0.7482634264 20.3612835861
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.267853812605594
@@ 1 2 -123.139865369711885
@@ 1 3 -122.843581570314143
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1193 %
Double Excitation Contribution (+/-): 0.1116 % / 0.7691 %
||T1||/||T2|| : 10.6087
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.989228 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.050926 |
| 1 1 1 1 | 4 1 3 3 | 26 23 | (-) 348 | 0.034330 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.029265 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.029265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.199117
Printed all double excitations greater than 0.018769
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5246 %
Double Excitation Contribution (+/-): 0.0376 % / 0.4378 %
||T1||/||T2|| : 14.4696
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 24 | | 0.991929 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.022050 |
| 1 1 1 1 | 4 2 3 3 | 26 24 | (-) 349 | 0.016594 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | -0.031963 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | -0.031963 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.199524
Printed all double excitations greater than 0.013789
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0395 %
Double Excitation Contribution (+/-): 0.5832 % / 1.3774 %
||T1||/||T2|| : 7.0716
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 | 34 | | 0.647238 |
| 2 2 | 2 1 | 35 | | -0.217071 |
| 3 3 | 1 1 | 39 | | 0.647192 |
| 3 3 | 2 1 | 40 | | -0.217057 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.034806 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | -0.048490 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | -0.048484 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.198030
Printed all double excitations greater than 0.028004
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= 0.748263
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.323990 8.816208
2 0.451980 12.298989
3 0.748266 20.361366
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -122.843578524441057
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1193 %
Double Excitation Contribution (+/-): 0.1116 % / 0.7691 %
||T1||/||T2|| : 10.6087
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.989228 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.050926 |
| 1 1 1 1 | 4 1 3 3 | 26 23 | (-) 348 | 0.034330 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.029265 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.029265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.199117
Printed all double excitations greater than 0.018769
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5246 %
Double Excitation Contribution (+/-): 0.0376 % / 0.4378 %
||T1||/||T2|| : 14.4696
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 24 | | 0.991929 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.022050 |
| 1 1 1 1 | 4 2 3 3 | 26 24 | (-) 349 | 0.016594 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | -0.031963 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | -0.031963 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.199524
Printed all double excitations greater than 0.013789
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0395 %
Double Excitation Contribution (+/-): 0.5832 % / 1.3774 %
||T1||/||T2|| : 7.0716
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 | 34 | | 0.647238 |
| 2 2 | 2 1 | 35 | | -0.217071 |
| 3 3 | 1 1 | 39 | | 0.647192 |
| 3 3 | 2 1 | 40 | | -0.217057 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.034806 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | -0.048490 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | -0.048484 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.198030
Printed all double excitations greater than 0.028004
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= 0.451980
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.324347 8.825925
2 0.452039 12.300614
Converged root to diff. -0.000060 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -123.139805722571609
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1272 %
Double Excitation Contribution (+/-): 0.1106 % / 0.7622 %
||T1||/||T2|| : 10.6569
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.989277 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.050727 |
| 1 1 1 1 | 4 1 3 3 | 26 23 | (-) 348 | 0.034282 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.029074 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.029074 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.199125
Printed all double excitations greater than 0.018685
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5285 %
Double Excitation Contribution (+/-): 0.0372 % / 0.4343 %
||T1||/||T2|| : 14.5291
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 24 | | 0.991944 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.021897 |
| 1 1 1 1 | 4 2 3 3 | 26 24 | (-) 349 | 0.016582 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | -0.031862 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | -0.031862 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.199528
Printed all double excitations greater than 0.013733
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.324347
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.324481 8.829565
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.324481
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.324480 8.829563
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -123.267364514995862
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8296 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1299 %
Double Excitation Contribution (+/-): 0.1102 % / 0.7599 %
||T1||/||T2|| : 10.6737
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.989290 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.050657 |
| 1 1 1 1 | 4 1 3 3 | 26 23 | (-) 348 | 0.034266 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.029010 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.029010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.199128
Printed all double excitations greater than 0.018656
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
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= 0.765604
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3040863957 8.2746117458
2 0.5739774978 15.6187222216
3 0.7238026914 19.6956731289
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -123.287758601037666
@@ 2 2 -123.017867498875503
@@ 2 3 -122.868042305277271
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8790 %
Double Excitation Contribution : 5.1210 %
||T1||/||T2|| : 4.3044
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.971046 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.082447 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.138557 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.045424 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.083996 |
| 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.045424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.194812
Printed all double excitations greater than 0.045259
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6187 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3822 %
Double Excitation Contribution : 8.6178 %
||T1||/||T2|| : 3.2564
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 12 | | 0.951300 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.219960 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.115185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.191188
Printed all double excitations greater than 0.058712
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.1504 %
Double Excitation Contribution : 95.8496 %
||T1||/||T2|| : 0.2081
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 | 16 | | 0.178354 |
| 2 1 | 1 3 | 11 | | -0.055095 |
| 2 1 | 3 3 | 13 | | -0.061797 |
| 2 1 | 4 3 | 14 | | -0.042334 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.852566 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.446489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.040745
Printed all double excitations greater than 0.195806
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= 0.723803
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.304131 8.275828
2 0.574029 15.620126
3 0.724448 19.713224
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= 0.724448
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.304130 8.275811
2 0.574028 15.620106
3 0.724438 19.712960
Converged root to diff. 0.000010 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -122.867407042225111
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8852 %
Double Excitation Contribution : 5.1148 %
||T1||/||T2|| : 4.3071
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.971078 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.082297 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.138499 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.045412 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.083988 |
| 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.045412 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.194818
Printed all double excitations greater than 0.045232
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3919 %
Double Excitation Contribution : 8.6081 %
||T1||/||T2|| : 3.2584
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 12 | | 0.951349 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.219819 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.115160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.191198
Printed all double excitations greater than 0.058679
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.1713 %
Double Excitation Contribution : 95.8287 %
||T1||/||T2|| : 0.2086
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 | 16 | | 0.178848 |
| 2 1 | 1 3 | 11 | | -0.055112 |
| 2 1 | 3 3 | 13 | | -0.061885 |
| 2 1 | 4 3 | 14 | | -0.042360 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.852077 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.447052 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.040848
Printed all double excitations greater than 0.195784
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= 0.574028
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.304279 8.279862
2 0.574201 15.624792
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= 0.574201
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.304279 8.279858
2 0.574200 15.624787
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -123.017644626654658
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9071 %
Double Excitation Contribution : 5.0929 %
||T1||/||T2|| : 4.3169
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.971193 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.081818 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.138287 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.045369 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.083961 |
| 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.045369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.194841
Printed all double excitations greater than 0.045135
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6248 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4444 %
Double Excitation Contribution : 8.5556 %
||T1||/||T2|| : 3.2693
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 12 | | 0.951617 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.218976 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.114906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.191253
Printed all double excitations greater than 0.058500
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.304279
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.304516 8.286305
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.304516
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.304516 8.286300
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -123.287329058384799
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9404 %
Double Excitation Contribution : 5.0596 %
||T1||/||T2|| : 4.3318
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.971367 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.081053 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.137990 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.045315 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.083919 |
| 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.045315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.194875
Printed all double excitations greater than 0.044987
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
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= 0.748545
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2219501146 6.0395698444
2 0.5159786925 14.0404944459
3 0.7068518527 19.2344173432
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -123.369894882095920
@@ 2 2 -123.075866304209427
@@ 2 3 -122.884993144019489
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0396 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4703 %
Double Excitation Contribution (+/-): 0.0515 % / 0.4782 %
||T1||/||T2|| : 13.7040
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.958257 |
| 2 1 | 2 3 | 12 | | -0.271863 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.020716 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.038246 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | -0.022085 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | 0.017950 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9974
Printed all single excitations greater than 0.199470
Printed all double excitations greater than 0.014556
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3300 %
Double Excitation Contribution (+/-): 0.0747 % / 0.5953 %
||T1||/||T2|| : 12.1762
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.264745 |
| 2 1 | 2 3 | 12 | | 0.960213 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.023175 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.024326 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | -0.036256 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | -0.026107 |
| 1 1 2 1 | 8 7 1 2 | 23 18 | (-) 499 | -0.022906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9979
Printed all single excitations greater than 0.199329
Printed all double excitations greater than 0.016370
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.0900 %
Double Excitation Contribution (+/-): 0.3112 % / 86.5988 %
||T1||/||T2|| : 0.3881
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 | 16 | | -0.338454 |
| 2 1 | 1 2 | 6 | | -0.090305 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.841383 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.362729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.072360
Printed all double excitations greater than 0.186451
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= 0.706852
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.221973 6.040202
2 0.516004 14.041179
3 0.707499 19.252015
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= 0.707499
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.221973 6.040193
2 0.516003 14.041169
3 0.707490 19.251773
Converged root to diff. 0.000009 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -122.884355349038088
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4705 %
Double Excitation Contribution (+/-): 0.0515 % / 0.4780 %
||T1||/||T2|| : 13.7058
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.958257 |
| 2 1 | 2 3 | 12 | | -0.271867 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.020685 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.038245 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | -0.022086 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | 0.017950 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9974
Printed all single excitations greater than 0.199470
Printed all double excitations greater than 0.014554
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0412 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3302 %
Double Excitation Contribution (+/-): 0.0747 % / 0.5951 %
||T1||/||T2|| : 12.1782
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.264714 |
| 2 1 | 2 3 | 12 | | 0.960222 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.023171 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.024325 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | -0.036230 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | -0.026108 |
| 1 1 2 1 | 8 7 1 2 | 23 18 | (-) 499 | -0.022901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9979
Printed all single excitations greater than 0.199329
Printed all double excitations greater than 0.016368
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2518 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.1955 %
Double Excitation Contribution (+/-): 0.3106 % / 86.4939 %
||T1||/||T2|| : 0.3899
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 | 16 | | -0.339788 |
| 2 1 | 1 2 | 6 | | -0.091027 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.840548 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.363154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.072651
Printed all double excitations greater than 0.186338
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= 0.516003
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222112 6.043985
2 0.516165 14.045564
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= 0.516165
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222112 6.043982
2 0.516165 14.045561
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -123.075680099480891
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 : 99.4731 %
Double Excitation Contribution (+/-): 0.0512 % / 0.4757 %
||T1||/||T2|| : 13.7400
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.958253 |
| 2 1 | 2 3 | 12 | | -0.271924 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.020581 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.038172 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | -0.022083 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | 0.017862 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9974
Printed all single excitations greater than 0.199472
Printed all double excitations greater than 0.014518
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3350 %
Double Excitation Contribution (+/-): 0.0739 % / 0.5911 %
||T1||/||T2|| : 12.2221
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.264670 |
| 2 1 | 2 3 | 12 | | 0.960257 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.023103 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.024169 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | -0.036108 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | -0.026073 |
| 1 1 2 1 | 8 7 1 2 | 23 18 | (-) 499 | -0.022888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9979
Printed all single excitations greater than 0.199334
Printed all double excitations greater than 0.016309
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.222112
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222293 6.048894
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.222293
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222293 6.048892
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 -123.369552290644918
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4766 %
Double Excitation Contribution (+/-): 0.0509 % / 0.4725 %
||T1||/||T2|| : 13.7857
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.958270 |
| 2 1 | 2 3 | 12 | | -0.271918 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.020413 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.038077 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | -0.022073 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | 0.017746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9974
Printed all single excitations greater than 0.199476
Printed all double excitations greater than 0.014470
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
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= 0.765604
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3040863957 8.2746117458
2 0.5739774978 15.6187222216
3 0.7238026914 19.6956731289
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -123.287758601037666
@@ 3 2 -123.017867498875489
@@ 3 3 -122.868042305277271
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8790 %
Double Excitation Contribution : 5.1210 %
||T1||/||T2|| : 4.3044
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.971046 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.082447 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.138557 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.045424 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.083996 |
| 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.045424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.194812
Printed all double excitations greater than 0.045259
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6187 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3822 %
Double Excitation Contribution : 8.6178 %
||T1||/||T2|| : 3.2564
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 12 | | 0.951300 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.219960 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.115185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.191188
Printed all double excitations greater than 0.058712
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.1504 %
Double Excitation Contribution : 95.8496 %
||T1||/||T2|| : 0.2081
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 | 18 | | 0.178354 |
| 3 1 | 1 3 | 11 | | -0.055095 |
| 3 1 | 3 3 | 13 | | -0.061797 |
| 3 1 | 4 3 | 14 | | -0.042334 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.852566 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.446489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.040745
Printed all double excitations greater than 0.195806
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= 0.723803
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.304131 8.275828
2 0.574029 15.620126
3 0.724448 19.713224
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= 0.724448
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.304130 8.275811
2 0.574028 15.620106
3 0.724438 19.712960
Converged root to diff. 0.000010 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -122.867407042225111
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8852 %
Double Excitation Contribution : 5.1148 %
||T1||/||T2|| : 4.3071
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.971078 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.082297 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.138499 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.045412 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.083988 |
| 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.045412 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.194818
Printed all double excitations greater than 0.045232
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3919 %
Double Excitation Contribution : 8.6081 %
||T1||/||T2|| : 3.2584
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 12 | | 0.951349 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.219819 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.115160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.191198
Printed all double excitations greater than 0.058679
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.1713 %
Double Excitation Contribution : 95.8287 %
||T1||/||T2|| : 0.2086
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 | 18 | | 0.178848 |
| 3 1 | 1 3 | 11 | | -0.055112 |
| 3 1 | 3 3 | 13 | | -0.061885 |
| 3 1 | 4 3 | 14 | | -0.042360 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.852077 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.447052 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.040848
Printed all double excitations greater than 0.195784
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= 0.574028
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.304279 8.279862
2 0.574201 15.624792
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= 0.574201
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.304279 8.279858
2 0.574200 15.624787
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -123.017644626654658
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9071 %
Double Excitation Contribution : 5.0929 %
||T1||/||T2|| : 4.3169
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.971193 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.081818 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.138287 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.045369 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.083961 |
| 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.045369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.194841
Printed all double excitations greater than 0.045135
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6248 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4444 %
Double Excitation Contribution : 8.5556 %
||T1||/||T2|| : 3.2693
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 12 | | 0.951617 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.218976 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.114906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.191253
Printed all double excitations greater than 0.058500
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.304279
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.304516 8.286305
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.304516
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.304516 8.286300
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -123.287329058384799
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9404 %
Double Excitation Contribution : 5.0596 %
||T1||/||T2|| : 4.3318
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.971367 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.081053 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.137990 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.045315 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.083919 |
| 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.045315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.194875
Printed all double excitations greater than 0.044987
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
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= 0.748545
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2219501146 6.0395698444
2 0.5159786925 14.0404944459
3 0.7068518527 19.2344173432
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -123.369894882095906
@@ 3 2 -123.075866304209427
@@ 3 3 -122.884993144019489
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0396 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4703 %
Double Excitation Contribution (+/-): 0.0515 % / 0.4782 %
||T1||/||T2|| : 13.7040
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.958257 |
| 3 1 | 2 3 | 12 | | -0.271863 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.020716 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.038246 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | -0.022085 |
| 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.017950 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9974
Printed all single excitations greater than 0.199470
Printed all double excitations greater than 0.014556
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3300 %
Double Excitation Contribution (+/-): 0.0747 % / 0.5953 %
||T1||/||T2|| : 12.1762
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.264745 |
| 3 1 | 2 3 | 12 | | 0.960213 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.023175 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | 0.024326 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | -0.036256 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | -0.026107 |
| 1 1 3 1 | 6 7 1 2 | 23 18 | (-) 499 | -0.022906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9979
Printed all single excitations greater than 0.199329
Printed all double excitations greater than 0.016370
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.0900 %
Double Excitation Contribution (+/-): 0.3112 % / 86.5988 %
||T1||/||T2|| : 0.3881
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 | 18 | | -0.338454 |
| 3 1 | 1 2 | 6 | | -0.090305 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.841383 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.362729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.072360
Printed all double excitations greater than 0.186451
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= 0.706852
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.221973 6.040202
2 0.516004 14.041179
3 0.707499 19.252015
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= 0.707499
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.221973 6.040193
2 0.516003 14.041169
3 0.707490 19.251773
Converged root to diff. 0.000009 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -122.884355349038088
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4705 %
Double Excitation Contribution (+/-): 0.0515 % / 0.4780 %
||T1||/||T2|| : 13.7058
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.958257 |
| 3 1 | 2 3 | 12 | | -0.271867 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.020685 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.038245 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | -0.022086 |
| 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.017950 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9974
Printed all single excitations greater than 0.199470
Printed all double excitations greater than 0.014554
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0412 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3302 %
Double Excitation Contribution (+/-): 0.0747 % / 0.5951 %
||T1||/||T2|| : 12.1782
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.264714 |
| 3 1 | 2 3 | 12 | | 0.960222 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.023171 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | 0.024325 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | -0.036230 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | -0.026108 |
| 1 1 3 1 | 6 7 1 2 | 23 18 | (-) 499 | -0.022901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9979
Printed all single excitations greater than 0.199329
Printed all double excitations greater than 0.016368
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2518 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.1955 %
Double Excitation Contribution (+/-): 0.3106 % / 86.4939 %
||T1||/||T2|| : 0.3899
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 | 18 | | -0.339788 |
| 3 1 | 1 2 | 6 | | -0.091027 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.840548 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.363154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.072651
Printed all double excitations greater than 0.186338
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= 0.516003
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222112 6.043985
2 0.516165 14.045564
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= 0.516165
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222112 6.043982
2 0.516165 14.045561
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -123.075680099480891
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 : 99.4731 %
Double Excitation Contribution (+/-): 0.0512 % / 0.4757 %
||T1||/||T2|| : 13.7400
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.958253 |
| 3 1 | 2 3 | 12 | | -0.271924 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.020581 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.038172 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | -0.022083 |
| 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.017862 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9974
Printed all single excitations greater than 0.199472
Printed all double excitations greater than 0.014518
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3350 %
Double Excitation Contribution (+/-): 0.0739 % / 0.5911 %
||T1||/||T2|| : 12.2221
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.264670 |
| 3 1 | 2 3 | 12 | | 0.960257 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.023103 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | 0.024169 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | -0.036108 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | -0.026073 |
| 1 1 3 1 | 6 7 1 2 | 23 18 | (-) 499 | -0.022888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9979
Printed all single excitations greater than 0.199334
Printed all double excitations greater than 0.016309
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.222112
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222293 6.048894
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.222293
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222293 6.048892
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 -123.369552290644918
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4766 %
Double Excitation Contribution (+/-): 0.0509 % / 0.4725 %
||T1||/||T2|| : 13.7857
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.958270 |
| 3 1 | 2 3 | 12 | | -0.271918 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.020413 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.038077 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | -0.022073 |
| 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.017746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9974
Printed all single excitations greater than 0.199476
Printed all double excitations greater than 0.014470
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1488
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= 0.803737
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5988361929 16.2951617233
2 0.7873597732 21.4251492988
3 0.8039016769 21.8752773972
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -122.993008803835821
@@ 4 2 -122.804485223561130
@@ 4 3 -122.787943319814701
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.3771 %
Double Excitation Contribution : 91.6229 %
||T1||/||T2|| : 0.3024
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 | 12 | | -0.109849 |
| 3 2 | 1 1 | 7 | | -0.109849 |
| 4 1 | 1 3 | 5 | | 0.239476 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.833448 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.324834 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.324834 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.057886
Printed all double excitations greater than 0.191440
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.4251 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.9490 %
Double Excitation Contribution : 24.0510 %
||T1||/||T2|| : 1.7770
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 | 12 | | -0.598439 |
| 3 2 | 1 1 | 7 | | 0.598439 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.313287 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.313287 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9553
Printed all single excitations greater than 0.174297
Printed all double excitations greater than 0.098084
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.8753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9476 %
Double Excitation Contribution : 8.0524 %
||T1||/||T2|| : 3.3791
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 | 12 | | 0.650458 |
| 3 2 | 1 1 | 7 | | 0.650458 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.166719 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9349
Printed all single excitations greater than 0.191779
Printed all double excitations greater than 0.056754
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= 0.803902
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.598834 16.295111
2 0.787360 21.425144
3 0.803902 21.875279
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -122.787943263064136
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.3771 %
Double Excitation Contribution : 91.6229 %
||T1||/||T2|| : 0.3024
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 | 12 | | -0.109848 |
| 3 2 | 1 1 | 7 | | -0.109848 |
| 4 1 | 1 3 | 5 | | 0.239476 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.833448 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.324834 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.324834 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.057886
Printed all double excitations greater than 0.191440
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.4251 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.9490 %
Double Excitation Contribution : 24.0510 %
||T1||/||T2|| : 1.7770
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 | 12 | | -0.598439 |
| 3 2 | 1 1 | 7 | | 0.598439 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.313287 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.313287 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9553
Printed all single excitations greater than 0.174297
Printed all double excitations greater than 0.098084
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.8753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9476 %
Double Excitation Contribution : 8.0524 %
||T1||/||T2|| : 3.3792
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.650458 |
| 3 2 | 1 1 | 7 | | 0.650458 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.166718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9349
Printed all single excitations greater than 0.191779
Printed all double excitations greater than 0.056753
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= 0.787360
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.599023 16.300243
2 0.787389 21.425943
Converged root to diff. -0.000029 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -122.804456070807916
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.3834 %
Double Excitation Contribution : 91.6166 %
||T1||/||T2|| : 0.3025
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 | 12 | | -0.109887 |
| 3 2 | 1 1 | 7 | | -0.109887 |
| 4 1 | 1 3 | 5 | | 0.239571 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.833381 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.324874 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.324874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.057908
Printed all double excitations greater than 0.191433
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.4259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.9601 %
Double Excitation Contribution : 24.0399 %
||T1||/||T2|| : 1.7776
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 | 12 | | -0.598489 |
| 3 2 | 1 1 | 7 | | 0.598489 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.313238 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.313238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9553
Printed all single excitations greater than 0.174310
Printed all double excitations greater than 0.098061
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.599023
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.601014 16.354422
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.601014
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.600994 16.353890
Converged root to diff. 0.000020 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -122.990850569944328
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.5152 %
Double Excitation Contribution : 91.4848 %
||T1||/||T2|| : 0.3051
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 | 12 | | -0.110606 |
| 3 2 | 1 1 | 7 | | -0.110606 |
| 4 1 | 1 3 | 5 | | 0.241600 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.831897 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.325765 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.325765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.058362
Printed all double excitations greater than 0.191295
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2960
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= 0.801436
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5875982509 15.9893617668
2 0.7678913515 20.8953865978
3 0.8010298466 21.7971309188
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.004246745799051
@@ 4 2 -122.823953645192432
@@ 4 3 -122.790815150140872
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.7791 %
Double Excitation Contribution (+/-): 0.4109 % / 89.8100 %
||T1||/||T2|| : 0.3292
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 | 12 | | -0.212918 |
| 3 2 | 1 1 | 7 | | 0.212918 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.835580 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.306666 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.306666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.062543
Printed all double excitations greater than 0.189969
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.8954 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3810 %
Double Excitation Contribution (+/-): 0.3996 % / 2.2194 %
||T1||/||T2|| : 6.0977
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 | 12 | | 0.639601 |
| 3 2 | 1 1 | 7 | | 0.639601 |
| 4 1 | 1 3 | 5 | | 0.266721 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.074840 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.074840 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9490
Printed all single excitations greater than 0.197364
Printed all double excitations greater than 0.032367
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.7971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0807 %
Double Excitation Contribution (+/-): 0.4025 % / 2.5168 %
||T1||/||T2|| : 5.7667
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 | 12 | | 0.666821 |
| 3 2 | 1 1 | 7 | | -0.666821 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.106711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9490
Printed all single excitations greater than 0.197059
Printed all double excitations greater than 0.034172
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= 0.801030
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.587603 15.989498
2 0.767891 20.895369
3 0.801029 21.797113
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -122.790815813928646
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.7796 %
Double Excitation Contribution (+/-): 0.4109 % / 89.8095 %
||T1||/||T2|| : 0.3292
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 | 12 | | -0.212923 |
| 3 2 | 1 1 | 7 | | 0.212923 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.835578 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.306666 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.306666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.062545
Printed all double excitations greater than 0.189969
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.8954 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3810 %
Double Excitation Contribution (+/-): 0.3996 % / 2.2194 %
||T1||/||T2|| : 6.0977
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 | 12 | | 0.639601 |
| 3 2 | 1 1 | 7 | | 0.639601 |
| 4 1 | 1 3 | 5 | | 0.266721 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.074840 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.074840 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9490
Printed all single excitations greater than 0.197364
Printed all double excitations greater than 0.032367
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.7971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0807 %
Double Excitation Contribution (+/-): 0.4025 % / 2.5168 %
||T1||/||T2|| : 5.7667
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 | 12 | | 0.666820 |
| 3 2 | 1 1 | 7 | | -0.666820 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.106713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9490
Printed all single excitations greater than 0.197059
Printed all double excitations greater than 0.034172
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= 0.767891
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.587997 16.000222
2 0.767902 20.895664
Converged root to diff. -0.000011 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -122.823943444214990
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.7968 %
Double Excitation Contribution (+/-): 0.4099 % / 89.7933 %
||T1||/||T2|| : 0.3296
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 | 12 | | -0.213112 |
| 3 2 | 1 1 | 7 | | 0.213112 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.835374 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.306817 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.306817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.062600
Printed all double excitations greater than 0.189951
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.8957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3851 %
Double Excitation Contribution (+/-): 0.3986 % / 2.2163 %
||T1||/||T2|| : 6.1026
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 | 12 | | 0.639629 |
| 3 2 | 1 1 | 7 | | 0.639629 |
| 4 1 | 1 3 | 5 | | 0.266679 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.074814 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.074814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9490
Printed all single excitations greater than 0.197368
Printed all double excitations greater than 0.032341
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.587997
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.590022 16.055307
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.590022
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.590003 16.054801
Converged root to diff. 0.000019 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -123.001841886346114
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.9387 %
Double Excitation Contribution (+/-): 0.4054 % / 89.6559 %
||T1||/||T2|| : 0.3322
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 | 12 | | -0.214634 |
| 3 2 | 1 1 | 7 | | 0.214634 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.833977 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.307604 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.307604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.063052
Printed all double excitations greater than 0.189801
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -123.3439704779
Total MP2 energy: -123.5739735177
Total CC2 energy: -123.5754154272
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3536225 | 9.62256 | 77611.165 | 97.83 |
| ^1A1 | 2 | 0.5580110 | 15.18425 | 122469.261 | 98.51 |
| ^1A1 | 3 | 0.7941609 | 21.61022 | 174298.160 | 96.48 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3245178 | 8.83058 | 71223.422 | 99.56 |
| ^3A1 | 2 | 0.4471189 | 12.16672 | 98131.257 | 99.83 |
| ^3A1 | 3 | 0.7492339 | 20.38769 | 164437.838 | 99.04 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3086104 | 8.39772 | 67732.152 | 97.65 |
| ^1B1 | 2 | 0.5845175 | 15.90553 | 128286.760 | 97.88 |
| ^1B1 | 3 | 0.7799943 | 21.22473 | 171188.966 | 95.76 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2185234 | 5.94632 | 47960.335 | 99.74 |
| ^3B1 | 2 | 0.5147609 | 14.00736 | 112976.949 | 99.76 |
| ^3B1 | 3 | 0.7652446 | 20.82337 | 167951.781 | 98.51 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3086104 | 8.39772 | 67732.152 | 97.65 |
| ^1B2 | 2 | 0.5845175 | 15.90553 | 128286.760 | 97.88 |
| ^1B2 | 3 | 0.7799943 | 21.22473 | 171188.966 | 95.76 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2185234 | 5.94632 | 47960.335 | 99.74 |
| ^3B2 | 2 | 0.5147609 | 14.00736 | 112976.949 | 99.76 |
| ^3B2 | 3 | 0.7652446 | 20.82337 | 167951.781 | 98.51 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.7938297 | 21.60121 | 174225.489 | 96.64 |
| ^1A2 | 2 | 0.7941612 | 21.61022 | 174298.225 | 95.53 |
| ^1A2 | 3 | 0.8778042 | 23.88627 | 192655.746 | 89.94 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.7685285 | 20.91273 | 168672.517 | 99.04 |
| ^3A2 | 2 | 0.7917788 | 21.54540 | 173775.351 | 98.64 |
| ^3A2 | 3 | 0.8456479 | 23.01125 | 185598.260 | 99.70 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -123.2217929357
2 ^1A1 -123.0174044098
3 ^1A1 -122.7812545704
1 ^3A1 -123.2508976374
2 ^3A1 -123.1282965156
3 ^3A1 -122.8261815041
1 ^1B1 -123.2668050308
2 ^1B1 -122.9908979334
3 ^1B1 -122.7954211009
1 ^3B1 -123.3568920615
2 ^3B1 -123.0606545666
3 ^3B1 -122.8101708018
1 ^1B2 -123.2668050308
2 ^1B2 -122.9908979334
3 ^1B2 -122.7954211009
1 ^3B2 -123.3568920615
2 ^3B2 -123.0606545666
3 ^3B2 -122.8101708018
1 ^1A2 -122.7815856807
2 ^1A2 -122.7812542725
3 ^1A2 -122.6976112513
1 ^3A2 -122.8068868866
2 ^3A2 -122.7836366608
3 ^3A2 -122.7297675226
Total SCF energy: -123.3439704779
Total RSTAR energy: -123.5754154272
Total CCSD energy: -123.5877297761
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3525302 | 9.59283 | 77371.424 | 96.04 |
| ^1A1 | 2 | 0.5523832 | 15.03111 | 121234.087 | 96.15 |
| ^1A1 | 3 | 0.6319382 | 17.19591 | 138694.410 | 16.75 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3259286 | 8.86897 | 71533.056 | 99.21 |
| ^3A1 | 2 | 0.4516445 | 12.28987 | 99124.506 | 99.57 |
| ^3A1 | 3 | 0.7465618 | 20.31498 | 163851.380 | 98.51 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3056308 | 8.31664 | 67078.200 | 95.32 |
| ^1B1 | 2 | 0.5761102 | 15.67676 | 126441.579 | 92.38 |
| ^1B1 | 3 | 0.7656041 | 20.83315 | 168030.678 | 8.03 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2225448 | 6.05575 | 48842.941 | 99.52 |
| ^3B1 | 2 | 0.5171823 | 14.07325 | 113508.384 | 99.41 |
| ^3B1 | 3 | 0.7485452 | 20.36895 | 164286.670 | 29.30 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3056308 | 8.31664 | 67078.200 | 95.32 |
| ^1B2 | 2 | 0.5761102 | 15.67676 | 126441.579 | 92.38 |
| ^1B2 | 3 | 0.7656041 | 20.83315 | 168030.678 | 8.03 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2225448 | 6.05575 | 48842.941 | 99.52 |
| ^3B2 | 2 | 0.5171823 | 14.07325 | 113508.384 | 99.41 |
| ^3B2 | 3 | 0.7485452 | 20.36895 | 164286.670 | 29.30 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6319383 | 17.19592 | 138694.427 | 11.21 |
| ^1A2 | 2 | 0.7895332 | 21.48429 | 173282.496 | 87.68 |
| ^1A2 | 3 | 0.8037369 | 21.87079 | 176399.862 | 92.25 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.6233621 | 16.96255 | 136812.176 | 14.05 |
| ^3A2 | 2 | 0.7672017 | 20.87662 | 168381.312 | 98.21 |
| ^3A2 | 3 | 0.8014363 | 21.80819 | 175894.936 | 97.18 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -123.2351996250
2 ^1A1 -123.0353466258
3 ^1A1 -122.9557915393
1 ^3A1 -123.2618011899
2 ^3A1 -123.1360852930
3 ^3A1 -122.8411679510
1 ^1B1 -123.2820990061
2 ^1B1 -123.0116195488
3 ^1B1 -122.8221256661
1 ^3B1 -123.3651849582
2 ^3B1 -123.0705475194
3 ^3B1 -122.8391846216
1 ^1B2 -123.2820990061
2 ^1B2 -123.0116195488
3 ^1B2 -122.8221256661
1 ^3B2 -123.3651849582
2 ^3B2 -123.0705475194
3 ^3B2 -122.8391846216
1 ^1A2 -122.9557914617
2 ^1A2 -122.7981966223
3 ^1A2 -122.7839928598
1 ^3A2 -122.9643676286
2 ^3A2 -122.8205280608
3 ^3A2 -122.7862934690
Total SCF energy: -123.3439704779
Total RSTAR energy: -123.5877297761
Total CC3 energy: -123.5918449967
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3509873 | 9.55085 | 77032.801 | 95.58 |
| ^1A1 | 2 | 0.5508396 | 14.98911 | 120895.327 | 95.72 |
| ^1A1 | 3 | 0.6009877 | 16.35371 | 131901.556 | 13.04 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3244805 | 8.82956 | 71215.233 | 99.13 |
| ^3A1 | 2 | 0.4520393 | 12.30061 | 99211.152 | 99.53 |
| ^3A1 | 3 | 0.7482665 | 20.36137 | 164225.507 | 98.04 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3045159 | 8.28630 | 66833.523 | 94.94 |
| ^1B1 | 2 | 0.5742004 | 15.62479 | 126022.413 | 91.44 |
| ^1B1 | 3 | 0.7244380 | 19.71296 | 158995.752 | 4.17 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2222927 | 6.04889 | 48787.609 | 99.48 |
| ^3B1 | 2 | 0.5161649 | 14.04556 | 113285.099 | 99.34 |
| ^3B1 | 3 | 0.7074896 | 19.25177 | 155276.028 | 13.20 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3045159 | 8.28630 | 66833.523 | 94.94 |
| ^1B2 | 2 | 0.5742004 | 15.62479 | 126022.413 | 91.44 |
| ^1B2 | 3 | 0.7244380 | 19.71296 | 158995.752 | 4.17 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2222927 | 6.04889 | 48787.609 | 99.48 |
| ^3B2 | 2 | 0.5161649 | 14.04556 | 113285.099 | 99.34 |
| ^3B2 | 3 | 0.7074896 | 19.25177 | 155276.028 | 13.20 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6009944 | 16.35389 | 131903.029 | 8.52 |
| ^1A2 | 2 | 0.7873889 | 21.42594 | 172811.893 | 75.96 |
| ^1A2 | 3 | 0.8039017 | 21.87528 | 176436.035 | 91.95 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5900031 | 16.05480 | 129490.714 | 9.94 |
| ^3A2 | 2 | 0.7679016 | 20.89566 | 168534.909 | 97.39 |
| ^3A2 | 3 | 0.8010292 | 21.79711 | 175805.583 | 97.08 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -123.2408577282
2 ^1A1 -123.0410053512
3 ^1A1 -122.9908572819
1 ^3A1 -123.2673645150
2 ^3A1 -123.1398057226
3 ^3A1 -122.8435785244
1 ^1B1 -123.2873290584
2 ^1B1 -123.0176446267
3 ^1B1 -122.8674070422
1 ^3B1 -123.3695522906
2 ^3B1 -123.0756800995
3 ^3B1 -122.8843553490
1 ^1B2 -123.2873290584
2 ^1B2 -123.0176446267
3 ^1B2 -122.8674070422
1 ^3B2 -123.3695522906
2 ^3B2 -123.0756800995
3 ^3B2 -122.8843553490
1 ^1A2 -122.9908505699
2 ^1A2 -122.8044560708
3 ^1A2 -122.7879432631
1 ^3A2 -123.0018418863
2 ^3A2 -122.8239434442
3 ^3A2 -122.7908158139
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 746.572 108.527
Date and time (Linux) : Wed Oct 9 15:38:38 2019
Host name : nazare063.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 12 minutes 27 seconds
Total wall time used in DALTON: 1 minute 49 seconds
Date and time (Linux) : Wed Oct 9 15:38:39 2019
Host name : nazare063.cluster
Reference in New Issue Copy Permalink