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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 15:37:52 2019
Host name : nazare066.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 2.000
*******************************************************************
*********** 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 0.73376514 Isotope 1
5 : 0.00000000 0.00000000 -1.26623486 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
B 11.009305
F 18.998403
Total mass: 30.007708 amu
Natural abundance: 80.100 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVDZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
B 1 5.0000 27 15 [9s4p1d|3s2p1d]
F 1 9.0000 27 15 [9s4p1d|3s2p1d]
----------------------------------------------------------------------
total: 2 14.0000 54 30
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
B : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.2662348621
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.7337651379
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 B z 3
2 F z 6
Symmetry B1 ( 2)
3 B x 1
4 F x 4
Symmetry B2 ( 3)
5 B y 2
6 F y 5
Interatomic separations (in Angstrom):
--------------------------------------
B F
------ ------
B : 0.000000
F : 1.058354 0.000000
Max interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr)
between atoms 2 and 1, "F " and "B ".
Min YX interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F B 1.058354
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 7.807400 0.000000 1.000000 0.000000
IC 7.807400 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 64730.77 MHz ( 2.159186 cm-1)
@ Nuclear repulsion energy : 22.500000000000 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 0.27271193 0.69316454 2.31214804
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 28697 ( 26.5% )
HERMIT - Megabytes written: 0.330
Total CPU time used in HERMIT: 0.09 seconds
Total wall time used in HERMIT: 0.04 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-26.386388 -7.721805 -1.774466 -0.789546 -0.372247
-0.140648
Huckel EWMO eigenvalues for symmetry : 2
-0.790918 -0.248982
Huckel EWMO eigenvalues for symmetry : 3
-0.790918 -0.248982
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 15:37:52 2019
Host name : nazare066.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 -123.782568101 2.10D+00 -1.24D+02 5 1 1 0
Virial theorem: -V/T = 1.998032
@ MULPOP B 0.12; F -0.12;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -124.021838723 5.29D-01 -2.39D-01 5 1 1 0
Virial theorem: -V/T = 1.988339
@ MULPOP B -0.12; F 0.12;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -124.037182410 1.67D-01 -1.53D-02 5 1 1 0
Virial theorem: -V/T = 1.994824
@ MULPOP B -0.21; F 0.21;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -124.039073452 5.72D-02 -1.89D-03 5 1 1 0
Virial theorem: -V/T = 1.992578
@ MULPOP B -0.19; F 0.19;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -124.039278079 8.38D-03 -2.05D-04 5 1 1 0
Virial theorem: -V/T = 1.993169
@ MULPOP B -0.20; F 0.20;
-----------------------------------------------------------------------------
@ 6 -124.039287166 1.14D-03 -9.09D-06 5 1 1 0
Virial theorem: -V/T = 1.993115
@ MULPOP B -0.20; F 0.20;
-----------------------------------------------------------------------------
@ 7 -124.039287284 1.16D-04 -1.18D-07 5 1 1 0
Virial theorem: -V/T = 1.993125
@ MULPOP B -0.20; F 0.20;
-----------------------------------------------------------------------------
@ 8 -124.039287285 1.32D-05 -1.21D-09 5 1 1 0
Virial theorem: -V/T = 1.993124
@ MULPOP B -0.20; F 0.20;
-----------------------------------------------------------------------------
@ 9 -124.039287285 2.19D-06 -2.56D-11 5 1 1 0
Virial theorem: -V/T = 1.993124
@ MULPOP B -0.20; F 0.20;
-----------------------------------------------------------------------------
@ 10 -124.039287285 3.21D-07 -8.24D-13 5 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -124.039287285328 3.21D-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 -26.42608925 -7.67656196 -1.82485395 -0.94266263 -0.37745697
0.24367908 0.46278864 0.84961139 0.88475161 1.32767657
1.72999686 1.92443077 2.38886031 3.87390762 4.79802092
7.99379512
2 B1 -0.83053017 0.14262034 0.49915037 1.12293852 1.47313301
4.15390151
3 B2 -0.83053017 0.14262034 0.49915037 1.12293852 1.47313301
4.15390151
4 A2 0.88475161 3.87390762
E(LUMO) : 0.14262034 au (symmetry 3)
- E(HOMO) : -0.37745697 au (symmetry 1)
------------------------------------------
gap : 0.52007731 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.030 0.007
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -124.039287285328
@ Nuclear repulsion: 22.500000000000
@ Electronic energy: -146.539287285328
@ Final gradient norm: 0.000000320803
Date and time (Linux) : Wed Oct 9 15:37:52 2019
Host name : nazare066.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :s 0.0002 1.0043 -0.0244 -0.0043 -0.0330 -0.0948 0.4756
2 B :s 0.0005 0.0234 0.3397 -0.5071 0.6293 -0.2965 2.1337
3 B :s -0.0001 -0.0093 -0.1741 0.2837 0.2778 1.1097 -3.1214
4 B :pz 0.0001 0.0178 0.3171 -0.4486 -0.5816 0.1377 -0.8748
5 B :pz 0.0003 -0.0087 -0.1558 0.2512 0.1415 1.1271 0.8955
6 B :dxx 0.0001 -0.0024 -0.0178 0.0205 0.0134 -0.0402 0.1991
7 B :dyy 0.0001 -0.0024 -0.0178 0.0205 0.0134 -0.0402 0.1991
8 B :dzz -0.0001 0.0016 0.0394 -0.0484 -0.0356 0.0077 0.1714
9 F :s 1.0007 0.0002 0.0039 -0.0084 -0.0067 0.0324 -0.0284
10 F :s 0.0052 0.0083 0.9500 0.2421 -0.1366 -0.1887 -0.0619
11 F :s -0.0025 -0.0184 -0.2310 0.3129 0.0464 -0.8154 0.2567
12 F :pz -0.0015 -0.0068 -0.1873 0.9238 0.1514 -0.0218 0.1206
13 F :pz 0.0012 0.0088 0.1026 -0.1637 -0.0467 0.0136 -0.1672
14 F :dxx -0.0008 0.0001 0.0009 0.0014 0.0021 0.0173 -0.0094
15 F :dyy -0.0008 0.0001 0.0009 0.0014 0.0021 0.0173 -0.0094
16 F :dzz -0.0006 0.0014 0.0167 -0.0205 -0.0058 0.0074 -0.0049
Orbital 8 9 10 11 12 13 14
1 B :s -0.0670 0.0000 0.9759 -0.3589 -0.2276 -1.0239 -0.0000
2 B :s -0.1794 0.0000 4.4812 0.1722 -1.6853 -2.8439 0.0000
3 B :s -0.5357 0.0000 -2.4669 1.6004 0.4417 1.9718 -0.0000
4 B :pz 0.3888 0.0000 1.6202 -1.3922 -1.7119 -2.4215 -0.0000
5 B :pz -0.7337 -0.0000 -1.1572 0.8405 0.5939 0.6869 0.0000
6 B :dxx 0.3575 0.4977 -0.2941 -0.5175 0.4252 -0.2117 0.0775
7 B :dyy 0.3575 -0.4977 -0.2941 -0.5175 0.4252 -0.2117 -0.0775
8 B :dzz -0.4957 0.0000 -0.2758 -0.9979 -0.5525 -0.6843 -0.0000
9 F :s -0.0517 -0.0000 -0.0510 0.2919 0.1076 -0.6777 0.0000
10 F :s -0.2842 -0.0000 -0.4967 1.3000 0.5949 -2.5428 0.0000
11 F :s 1.1419 -0.0000 -0.3474 -0.4687 1.0298 5.8157 0.0000
12 F :pz 0.5308 -0.0000 -0.3963 0.1947 -1.3002 -0.1176 0.0000
13 F :pz -0.4968 0.0000 1.8228 -0.8833 0.8911 -1.3961 -0.0000
14 F :dxx -0.0117 0.0166 -0.0388 0.0644 0.0304 -0.0641 -0.5034
15 F :dyy -0.0117 -0.0166 -0.0388 0.0644 0.0304 -0.0641 0.5034
16 F :dzz -0.0073 -0.0000 0.0208 0.0754 -0.0025 -0.2550 0.0000
Orbital 15
1 B :s -1.1457
2 B :s -4.2260
3 B :s 2.3249
4 B :pz -2.5683
5 B :pz 1.2209
6 B :dxx 0.1703
7 B :dyy 0.1703
8 B :dzz -0.2464
9 F :s -0.3589
10 F :s -1.3277
11 F :s 3.5452
12 F :pz -0.1180
13 F :pz -1.4083
14 F :dxx -0.3244
15 F :dyy -0.3244
16 F :dzz 0.6397
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 B :px -0.2791 -0.4964 1.7585 0.4147 -0.3894 0.5814
2 B :px 0.1088 -0.6416 -1.6901 0.0040 -0.1926 -0.2347
3 B :dxz -0.0585 -0.0135 -0.0488 1.3094 -0.3845 0.4558
4 F :px -0.9277 0.3391 -0.1785 -0.3499 -1.3011 0.1185
5 F :px 0.0440 0.1726 -0.0382 -0.5924 2.0898 -0.5608
6 F :dxz 0.0265 0.0045 -0.0343 -0.0318 0.0514 1.0531
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 B :py -0.2791 -0.4964 1.7585 0.4147 -0.3894 0.5814
2 B :py 0.1088 -0.6416 -1.6901 0.0040 -0.1926 -0.2347
3 B :dyz -0.0585 -0.0135 -0.0488 1.3094 -0.3845 0.4558
4 F :py -0.9277 0.3391 -0.1785 -0.3499 -1.3011 0.1185
5 F :py 0.0440 0.1726 -0.0382 -0.5924 2.0898 -0.5608
6 F :dyz 0.0265 0.0045 -0.0343 -0.0318 0.0514 1.0531
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2
1 B :dxy -0.9954 -0.1549
2 F :dxy -0.0333 1.0069
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 15:37:52 2019
Host name : nazare066.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.4261
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.6766
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 : -124.2842944241954797
Iter. 1: Coupled cluster CC2 energy : -124.2840881678982043
Iter. 2: Coupled cluster CC2 energy : -124.2866743821357431
Iter. 3: Coupled cluster CC2 energy : -124.2873343830000152
Iter. 4: Coupled cluster CC2 energy : -124.2873154391693049
Iter. 5: Coupled cluster CC2 energy : -124.2873120397137114
Iter. 6: Coupled cluster CC2 energy : -124.2873129470018227
Iter. 7: Coupled cluster CC2 energy : -124.2873129430286099
CC2 energy converged to within 0.10D-07 is -124.287312943029
Final 2-norm of the CC vector function: 6.92966795D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0392872853
Total MP2 energy: -124.2842944242
Total CC2 energy: -124.2873129430
+--------------------------------------------+
! 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. 34
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3819444934 10.3932383562
2 0.5741074166 15.6222574902
3 0.5894792496 16.0405463452
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.905368449648805
@@ 1 2 -123.713205526454786
@@ 1 3 -123.697833693407659
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3932 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6885 %
Double Excitation Contribution : 2.3115 %
||T1||/||T2|| : 6.5009
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 | | 0.983706 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.044565 |
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.096621 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.031007 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.035940 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.031008 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.035939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.197675
Printed all double excitations greater than 0.030407
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2054 %
Double Excitation Contribution : 3.7946 %
||T1||/||T2|| : 5.0352
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 | | 0.671138 |
| 3 3 | 1 1 | 39 | | -0.671132 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.067977 |
| 2 2 2 2 | 2 1 1 1 | 35 34 | 629 | 0.041935 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.067975 |
| 3 3 3 3 | 2 1 1 1 | 40 39 | 819 | -0.041937 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9558
Printed all single excitations greater than 0.196169
Printed all double excitations greater than 0.038959
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5228 %
Double Excitation Contribution : 2.4772 %
||T1||/||T2|| : 6.2743
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 | | 0.934455 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | 0.048196 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | 0.033921 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.071599 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.071589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9418
Printed all single excitations greater than 0.197507
Printed all double excitations greater than 0.031479
--------------------------
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 0.3439068726 9.3581820417
2 0.4785192871 13.0211721721
3 0.5343747322 14.5410761487
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.943406070468981
@@ 1 2 -123.808793655967293
@@ 1 3 -123.752938210876081
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5259 %
Double Excitation Contribution (+/-): 0.1108 % / 0.3633 %
||T1||/||T2|| : 14.4890
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 | | 0.985326 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.032746 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | -0.020014 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.016725 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.016725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.199525
Printed all double excitations greater than 0.013771
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.8099 %
Double Excitation Contribution (+/-): 0.0342 % / 0.1559 %
||T1||/||T2|| : 22.9163
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 | | 0.988420 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.009964 |
| 1 1 1 1 | 3 2 3 3 | 25 24 | (-) 324 | -0.009238 |
| 1 1 1 1 | 6 2 3 3 | 28 24 | (-) 402 | 0.009814 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | -0.016147 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | -0.016147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.199810
Printed all double excitations greater than 0.008719
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8209 %
Double Excitation Contribution (+/-): 0.5726 % / 0.6064 %
||T1||/||T2|| : 9.1550
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 | | 0.668103 |
| 3 3 | 1 1 | 39 | | 0.668169 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.047708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9461
Printed all single excitations greater than 0.198817
Printed all double excitations greater than 0.021717
*******************************************************************************
--------------------------
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. 16
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2735260798 7.4430232500
2 0.5332726515 14.5110870077
3 0.6624699687 18.0267248449
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.013786863185771
@@ 2 2 -123.754040291564507
@@ 2 3 -123.624842974361968
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6378 %
Double Excitation Contribution : 2.3622 %
||T1||/||T2|| : 6.4291
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 | | 0.972289 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.051064 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.055783 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.054698 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.043391 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.031887 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | 0.045347 |
| 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.043391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.197624
Printed all double excitations greater than 0.030739
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4951 %
Double Excitation Contribution : 2.5049 %
||T1||/||T2|| : 6.2387
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 | | 0.971915 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.124427 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.033100 |
| 1 1 2 1 | 7 7 1 2 | 22 18 | 498 | -0.038755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.197479
Printed all double excitations greater than 0.031654
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9096 %
Double Excitation Contribution : 5.0904 %
||T1||/||T2|| : 4.3180
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 | | -0.939943 |
| 2 1 | 2 2 | 7 | | 0.216168 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 9 1 1 | 5 9 | 229 | -0.056932 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.086972 |
| 2 1 1 1 | 5 10 1 1 | 5 10 | 257 | -0.047373 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.099426 |
| 4 1 3 1 | 2 9 1 1 | 28 9 | 252 | -0.047185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.194843
Printed all double excitations greater than 0.045124
*******************************************************************************
--------------------------
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. 16
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1592137685 4.3324270264
2 0.4998764926 13.6023312986
3 0.6400573675 17.4168469423
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.128099174519122
@@ 2 2 -123.787436450394097
@@ 2 3 -123.647255575572160
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3324 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7381 %
Double Excitation Contribution (+/-): 0.0522 % / 0.2097 %
||T1||/||T2|| : 19.5161
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 | | 0.952150 |
| 2 1 | 2 3 | 12 | | -0.295871 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.020221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9973
Printed all single excitations greater than 0.199738
Printed all double excitations greater than 0.010235
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7329 %
Double Excitation Contribution (+/-): 0.0466 % / 0.2205 %
||T1||/||T2|| : 19.3250
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 | | 0.290529 |
| 2 1 | 2 3 | 12 | | 0.954476 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.013450 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.010776 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.017551 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | 0.010451 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.014922 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | -0.018713 |
| 1 1 2 1 | 7 7 1 2 | 22 18 | (-) 498 | 0.013081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9984
Printed all single excitations greater than 0.199733
Printed all double excitations greater than 0.010335
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2988 %
Double Excitation Contribution (+/-): 0.5571 % / 1.1441 %
||T1||/||T2|| : 7.6014
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 | | -0.948755 |
| 2 1 | 2 2 | 7 | | 0.270397 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.037563 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.043046 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.040199 |
| 4 1 3 1 | 2 9 1 1 | 28 9 | (+) 252 | -0.026629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.198291
Printed all double excitations greater than 0.026086
*******************************************************************************
--------------------------
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. 18
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2735260798 7.4430232500
2 0.5332726515 14.5110870077
3 0.6624699687 18.0267248449
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.013786863185771
@@ 3 2 -123.754040291564536
@@ 3 3 -123.624842974361968
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6378 %
Double Excitation Contribution : 2.3622 %
||T1||/||T2|| : 6.4291
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 | | 0.972289 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.051064 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.055783 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.054698 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.043391 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.031887 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | 0.045347 |
| 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.043391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.197624
Printed all double excitations greater than 0.030739
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4951 %
Double Excitation Contribution : 2.5049 %
||T1||/||T2|| : 6.2387
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 | | 0.971915 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.124427 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.033100 |
| 1 1 3 1 | 5 7 1 2 | 22 18 | 498 | -0.038755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.197479
Printed all double excitations greater than 0.031654
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9096 %
Double Excitation Contribution : 5.0904 %
||T1||/||T2|| : 4.3180
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 | | -0.939943 |
| 3 1 | 2 2 | 7 | | 0.216168 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 9 1 1 | 5 9 | 229 | -0.056932 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.099426 |
| 3 1 1 1 | 5 10 1 1 | 5 10 | 257 | -0.047185 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.086972 |
| 1 1 3 1 | 11 9 1 1 | 28 9 | 252 | -0.047373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.194843
Printed all double excitations greater than 0.045124
*******************************************************************************
--------------------------
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. 18
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1592137685 4.3324270264
2 0.4998764926 13.6023312986
3 0.6400573675 17.4168469423
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.128099174519136
@@ 3 2 -123.787436450394125
@@ 3 3 -123.647255575572160
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3324 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7381 %
Double Excitation Contribution (+/-): 0.0522 % / 0.2097 %
||T1||/||T2|| : 19.5161
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 | | 0.952150 |
| 3 1 | 2 3 | 12 | | -0.295871 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.020221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9973
Printed all single excitations greater than 0.199738
Printed all double excitations greater than 0.010235
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7329 %
Double Excitation Contribution (+/-): 0.0466 % / 0.2205 %
||T1||/||T2|| : 19.3250
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 | | 0.290529 |
| 3 1 | 2 3 | 12 | | 0.954476 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.013450 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.010776 |
| 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.010451 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | 0.017551 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.014922 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | -0.018713 |
| 1 1 3 1 | 5 7 1 2 | 22 18 | (-) 498 | 0.013081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9984
Printed all single excitations greater than 0.199733
Printed all double excitations greater than 0.010335
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2988 %
Double Excitation Contribution (+/-): 0.5571 % / 1.1441 %
||T1||/||T2|| : 7.6014
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 | | -0.948755 |
| 3 1 | 2 2 | 7 | | 0.270397 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.040199 |
| 3 1 1 1 | 5 10 1 1 | 5 10 | (+) 257 | -0.026629 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.043046 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.037563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.198291
Printed all double excitations greater than 0.026086
*******************************************************************************
--------------------------
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. 7
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no.307
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5724691695 15.5776785208
2 0.5741081039 15.6222761927
3 0.8796159318 23.9355670778
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.714843773486066
@@ 4 2 -123.713204839149071
@@ 4 3 -123.407697011215731
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7449 %
Double Excitation Contribution : 4.2551 %
||T1||/||T2|| : 4.7436
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 | | -0.668266 |
| 3 2 | 1 1 | 7 | | 0.668266 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.061526 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.061526 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.061526 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.061526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9530
Printed all single excitations greater than 0.195699
Printed all double excitations greater than 0.041256
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1151 %
Double Excitation Contribution : 4.8849 %
||T1||/||T2|| : 4.4126
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 | | 0.667323 |
| 3 2 | 1 1 | 7 | | 0.667323 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.046338 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.070909 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.064262 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.064262 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.070909 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.195054
Printed all double excitations greater than 0.044203
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.9356 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.2673 %
Double Excitation Contribution : 21.7327 %
||T1||/||T2|| : 1.8977
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 | | -0.871626 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.440900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.176938
Printed all double excitations greater than 0.093237
*******************************************************************************
--------------------------
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. 7
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5543457073 15.0845140271
2 0.5706805723 15.5290083140
3 0.8665229329 23.5792884549
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.732967235706738
@@ 4 2 -123.716632370727666
@@ 4 3 -123.420790010089661
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.0845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6932 %
Double Excitation Contribution (+/-): 0.3455 % / 0.9613 %
||T1||/||T2|| : 8.6904
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 | | 0.673550 |
| 3 2 | 1 1 | 7 | | 0.673550 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.029173 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.025838 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.025838 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.029173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.198689
Printed all double excitations greater than 0.022863
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4663 %
Double Excitation Contribution (+/-): 0.3718 % / 1.1619 %
||T1||/||T2|| : 8.0127
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 | | 0.677669 |
| 3 2 | 1 1 | 7 | | -0.677669 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.034526 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.027770 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.027770 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.034526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.198460
Printed all double excitations greater than 0.024768
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.5793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7014 %
Double Excitation Contribution (+/-): 0.0510 % / 0.2476 %
||T1||/||T2|| : 18.2716
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 | | -0.972854 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 10 1 1 3 | 27 11 | (-) 307 | -0.013742 |
| 3 1 1 2 | 1 1 3 1 | 11 16 | (-) 431 | 0.013742 |
| 4 1 1 1 | 1 2 2 2 | 3 13 | (-) 979 | -0.013370 |
| 4 1 1 1 | 2 2 2 2 | 4 13 | (-) 980 | 0.016749 |
| 4 1 1 1 | 1 2 3 2 | 5 13 | (-) 981 | -0.013999 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.199701
Printed all double excitations greater than 0.010930
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 : -124.2873129430286099
Iter. 1: Coupled cluster CCSD energy : -124.2919003131531781
Iter. 2: Coupled cluster CCSD energy : -124.2990661780658854
Iter. 3: Coupled cluster CCSD energy : -124.2991399854244463
Iter. 4: Coupled cluster CCSD energy : -124.2990511687323050
Iter. 5: Coupled cluster CCSD energy : -124.2990494684333811
Iter. 6: Coupled cluster CCSD energy : -124.2990335136309596
Iter. 7: Coupled cluster CCSD energy : -124.2990327106251840
Iter. 8: Coupled cluster CCSD energy : -124.2990326599765325
Iter. 9: Coupled cluster CCSD energy : -124.2990326635024729
CCSD energy converged to within 0.10D-07 is -124.299032663502
Final 2-norm of the CC vector function: 1.56290820D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0392872853
Total RSTAR energy: -124.2873129430
Total CCSD energy: -124.2990326635
+--------------------------------------------+
! 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 0.3831429503 10.4258500274
2 0.5059613955 13.7679099288
3 0.5560261282 15.1302406051
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.915889713221574
@@ 1 2 -123.793071267986434
@@ 1 3 -123.743006535308879
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5893 %
Double Excitation Contribution : 4.4107 %
||T1||/||T2|| : 4.6553
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 | | 0.973310 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.056406 |
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.134384 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | -0.058556 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.050155 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.050155 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.195540
Printed all double excitations greater than 0.042003
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7679 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.7520 %
Double Excitation Contribution : 73.2480 %
||T1||/||T2|| : 0.6043
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 4 3 | 26 | | 0.243917 |
| 2 2 | 1 1 | 34 | | -0.310498 |
| 3 3 | 1 1 | 39 | | 0.310498 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.487455 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.339220 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.487456 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | -0.339220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.103445
Printed all double excitations greater than 0.171170
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 41.7590 %
Double Excitation Contribution : 58.2410 %
||T1||/||T2|| : 0.8468
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 | | 0.543840 |
| 2 2 | 1 1 | 34 | | -0.214279 |
| 3 3 | 1 1 | 39 | | -0.214279 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.396574 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.344117 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.396574 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.344117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.129242
Printed all double excitations greater than 0.152632
--------------------------
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 0.3481384280 9.4733285235
2 0.4847657049 13.1911458473
3 0.5332820093 14.5113416472
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.950894235468368
@@ 1 2 -123.814266958621474
@@ 1 3 -123.765750654207380
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1120 %
Double Excitation Contribution (+/-): 0.1338 % / 0.7543 %
||T1||/||T2|| : 10.5645
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 | | 0.983963 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.047148 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | -0.032224 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.020095 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.024141 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.020095 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.024141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.199110
Printed all double excitations greater than 0.018847
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1911 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3521 %
Double Excitation Contribution (+/-): 0.0400 % / 0.6079 %
||T1||/||T2|| : 12.3830
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 | | 0.984785 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.019003 |
| 1 1 1 1 | 3 2 3 3 | 25 24 | (-) 324 | -0.016398 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | -0.043741 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | -0.043741 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.199351
Printed all double excitations greater than 0.016099
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5779 %
Double Excitation Contribution (+/-): 0.5703 % / 0.8518 %
||T1||/||T2|| : 8.3257
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 | | 0.662983 |
| 3 3 | 1 1 | 39 | | 0.663032 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.040377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9385
Printed all single excitations greater than 0.198573
Printed all double excitations greater than 0.023851
*******************************************************************************
--------------------------
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 0.2729195049 7.4265175059
2 0.5231379328 14.2353072836
3 0.6704486361 18.2438354292
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.026113158614351
@@ 2 2 -123.775894730723650
@@ 2 3 -123.628584027429469
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3444 %
Double Excitation Contribution : 4.6556 %
||T1||/||T2|| : 4.5254
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 | | 0.960554 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.082001 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.077413 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.089615 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.058988 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.045267 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | 0.059733 |
| 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.058988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.195289
Printed all double excitations greater than 0.043154
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3100 %
Double Excitation Contribution : 9.6900 %
||T1||/||T2|| : 3.0528
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 | | 0.936577 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.264863 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.079334 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.064343 |
| 1 1 2 1 | 7 7 1 2 | 22 18 | 498 | -0.062577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.190063
Printed all double excitations greater than 0.062258
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8774 %
Double Excitation Contribution : 9.1226 %
||T1||/||T2|| : 3.1562
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 | | -0.903902 |
| 2 1 | 2 2 | 7 | | 0.228565 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.067261 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.150849 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.082802 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.074697 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | 0.086872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.190659
Printed all double excitations greater than 0.060407
*******************************************************************************
--------------------------
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 0.1658477979 4.5129481495
2 0.5037720538 13.7083349096
3 0.6477502369 17.6261805694
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.133184865584496
@@ 2 2 -123.795260609724068
@@ 2 3 -123.651282426563682
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5129 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5326 %
Double Excitation Contribution (+/-): 0.0552 % / 0.4123 %
||T1||/||T2|| : 14.5921
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 | | 0.951475 |
| 2 1 | 2 3 | 12 | | -0.294736 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.019222 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.029788 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.019014 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.013954 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9970
Printed all single excitations greater than 0.199532
Printed all double excitations greater than 0.013674
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2623 %
Double Excitation Contribution (+/-): 0.0723 % / 0.6654 %
||T1||/||T2|| : 11.5998
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 | | 0.286362 |
| 2 1 | 2 3 | 12 | | 0.953542 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.023550 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.017753 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.031693 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | 0.018225 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.034388 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | -0.031915 |
| 1 1 2 1 | 7 7 1 2 | 22 18 | (-) 498 | 0.026214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9982
Printed all single excitations greater than 0.199261
Printed all double excitations greater than 0.017178
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1889 %
Double Excitation Contribution (+/-): 0.4732 % / 1.3379 %
||T1||/||T2|| : 7.3631
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 | | -0.941312 |
| 2 1 | 2 2 | 7 | | 0.287749 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.028130 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.035792 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.033145 |
| 1 1 2 1 | 7 5 1 2 | 22 16 | (+) 442 | 0.030657 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198181
Printed all double excitations greater than 0.026916
*******************************************************************************
--------------------------
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 0.2729195049 7.4265175059
2 0.5231379328 14.2353072837
3 0.6704486361 18.2438354292
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.026113158614351
@@ 3 2 -123.775894730723635
@@ 3 3 -123.628584027429454
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3444 %
Double Excitation Contribution : 4.6556 %
||T1||/||T2|| : 4.5254
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 | | 0.960554 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.082001 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.077413 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.089615 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.058988 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.045267 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | 0.059733 |
| 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.058988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.195289
Printed all double excitations greater than 0.043154
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3100 %
Double Excitation Contribution : 9.6900 %
||T1||/||T2|| : 3.0528
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 | | 0.936577 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.264863 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.079334 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.064343 |
| 1 1 3 1 | 5 7 1 2 | 22 18 | 498 | -0.062577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.190063
Printed all double excitations greater than 0.062258
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8774 %
Double Excitation Contribution : 9.1226 %
||T1||/||T2|| : 3.1562
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 | | -0.903902 |
| 3 1 | 2 2 | 7 | | 0.228565 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.082802 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.150849 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.067261 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.074697 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | 0.086872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.190659
Printed all double excitations greater than 0.060407
*******************************************************************************
--------------------------
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 0.1658477979 4.5129481495
2 0.5037720538 13.7083349096
3 0.6477502369 17.6261805694
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.133184865584496
@@ 3 2 -123.795260609724053
@@ 3 3 -123.651282426563682
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5129 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5326 %
Double Excitation Contribution (+/-): 0.0552 % / 0.4123 %
||T1||/||T2|| : 14.5921
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 | | 0.951475 |
| 3 1 | 2 3 | 12 | | -0.294736 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.019222 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.029788 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.019014 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.013954 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9970
Printed all single excitations greater than 0.199532
Printed all double excitations greater than 0.013674
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2623 %
Double Excitation Contribution (+/-): 0.0723 % / 0.6654 %
||T1||/||T2|| : 11.5998
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 | | 0.286362 |
| 3 1 | 2 3 | 12 | | 0.953542 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.023550 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.017753 |
| 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.018225 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | 0.031693 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.034388 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | -0.031915 |
| 1 1 3 1 | 5 7 1 2 | 22 18 | (-) 498 | 0.026214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9982
Printed all single excitations greater than 0.199261
Printed all double excitations greater than 0.017178
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1889 %
Double Excitation Contribution (+/-): 0.4732 % / 1.3379 %
||T1||/||T2|| : 7.3631
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 | | -0.941312 |
| 3 1 | 2 2 | 7 | | 0.287749 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.033145 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.035792 |
| 1 1 3 1 | 5 5 1 2 | 22 16 | (+) 442 | 0.030657 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.028130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198181
Printed all double excitations greater than 0.026916
*******************************************************************************
--------------------------
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 0.5059588709 13.7678412304
2 0.5734075466 15.6032130582
3 0.5896738880 16.0458427259
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.793073792605625
@@ 4 2 -123.725625116946546
@@ 4 3 -123.709358775466015
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7678 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.1020 %
Double Excitation Contribution : 81.8980 %
||T1||/||T2|| : 0.4701
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 | | -0.255423 |
| 3 2 | 1 1 | 7 | | -0.255423 |
| 4 1 | 1 3 | 5 | | -0.200629 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.801998 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.279034 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.279034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.085093
Printed all double excitations greater than 0.180995
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6032 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7257 %
Double Excitation Contribution : 5.2743 %
||T1||/||T2|| : 4.2379
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 | | -0.661776 |
| 3 2 | 1 1 | 7 | | 0.661776 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.058059 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.058059 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.058059 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.058059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9431
Printed all single excitations greater than 0.194654
Printed all double excitations greater than 0.045931
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0458 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.4205 %
Double Excitation Contribution : 21.5795 %
||T1||/||T2|| : 1.9063
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 | | 0.598388 |
| 3 2 | 1 1 | 7 | | 0.598388 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.369547 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.121876 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.121876 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9394
Printed all single excitations greater than 0.177111
Printed all double excitations greater than 0.092908
*******************************************************************************
--------------------------
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 0.4921231395 13.3913518269
2 0.5545531240 15.0901581216
3 0.5843426529 15.9007724380
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.806909524026494
@@ 4 2 -123.744479539517201
@@ 4 3 -123.714690010613936
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3914 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.1997 %
Double Excitation Contribution (+/-): 0.5898 % / 65.2105 %
||T1||/||T2|| : 0.7209
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 | | 0.398074 |
| 3 2 | 1 1 | 7 | | -0.398074 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.714307 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.250549 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.250549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.116961
Printed all double excitations greater than 0.162235
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4374 %
Double Excitation Contribution (+/-): 0.3481 % / 1.2145 %
||T1||/||T2|| : 7.9369
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 | | 0.669878 |
| 3 2 | 1 1 | 7 | | 0.669878 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.027955 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.027955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9482
Printed all single excitations greater than 0.198431
Printed all double excitations greater than 0.025001
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3369 %
Double Excitation Contribution (+/-): 0.3436 % / 5.3195 %
||T1||/||T2|| : 4.0814
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 | | 0.659711 |
| 3 2 | 1 1 | 7 | | -0.659711 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.178335 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.059204 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.059204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.194254
Printed all double excitations greater than 0.047595
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 : -124.2990326635024729
Iter. 1: Coupled cluster CC3 energy : -124.3045070365505325
Iter. 2: Coupled cluster CC3 energy : -124.3043364298354732
Iter. 3: Coupled cluster CC3 energy : -124.3046538633901434
Iter. 4: Coupled cluster CC3 energy : -124.3046948593074177
Iter. 5: Coupled cluster CC3 energy : -124.3046932499407120
Iter. 6: Coupled cluster CC3 energy : -124.3046929488142638
Iter. 7: Coupled cluster CC3 energy : -124.3046930145457623
Iter. 8: Coupled cluster CC3 energy : -124.3046929949509263
Iter. 9: Coupled cluster CC3 energy : -124.3046930014947975
CC3 energy converged to within 0.10D-07 is -124.304693001495
Final 2-norm of the CC vector function: 2.66350765D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0392872853
Total RSTAR energy: -124.2990326635
Total CC3 energy: -124.3046930015
+--------------------------------------------+
! 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= 0.556026
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3779678344 10.2850279609
2 0.4798241009 13.0566779634
3 0.5323693850 14.4865078782
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.926725167091803
@@ 1 2 -123.824868900573520
@@ 1 3 -123.772323616446613
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9105 %
Double Excitation Contribution : 5.0895 %
||T1||/||T2|| : 4.3184
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 | | 0.970262 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.062270 |
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.138373 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | -0.058602 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.049154 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.057203 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.049154 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.057203 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.194844
Printed all double excitations greater than 0.045120
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.7716 %
Double Excitation Contribution : 82.2284 %
||T1||/||T2|| : 0.4649
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 4 3 | 26 | | 0.236665 |
| 2 2 | 1 1 | 34 | | -0.237132 |
| 3 3 | 1 1 | 39 | | 0.237132 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.523227 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.352720 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.523227 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | -0.352720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.084313
Printed all double excitations greater than 0.181360
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.4706 %
Double Excitation Contribution : 81.5294 %
||T1||/||T2|| : 0.4760
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 | | 0.328113 |
| 1 1 | 3 3 | 25 | | 0.121916 |
| 2 2 | 1 1 | 34 | | -0.162925 |
| 3 3 | 1 1 | 39 | | -0.162925 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.505549 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.367806 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.505549 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.367806 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.085955
Printed all double excitations greater than 0.180587
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= 0.532369
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.378043 10.287063
2 0.480054 13.062935
3 0.532580 14.492234
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= 0.532580
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.378042 10.287047
2 0.480052 13.062888
3 0.532578 14.492194
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -123.772114647150772
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9156 %
Double Excitation Contribution : 5.0844 %
||T1||/||T2|| : 4.3206
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 | | 0.970285 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.062217 |
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.138337 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | -0.058615 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.049103 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.057160 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.049103 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.057160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.194849
Printed all double excitations greater than 0.045097
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.7926 %
Double Excitation Contribution : 82.2074 %
||T1||/||T2|| : 0.4652
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 4 3 | 26 | | 0.236807 |
| 2 2 | 1 1 | 34 | | -0.237273 |
| 3 3 | 1 1 | 39 | | 0.237273 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.523100 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.352771 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.523100 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | -0.352771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.084363
Printed all double excitations greater than 0.181337
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4922 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.6070 %
Double Excitation Contribution : 81.3930 %
||T1||/||T2|| : 0.4781
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 | | 0.329461 |
| 1 1 | 3 3 | 25 | | 0.121880 |
| 2 2 | 1 1 | 34 | | -0.163595 |
| 3 3 | 1 1 | 39 | | -0.163595 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.504929 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.367742 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.504929 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.367742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.086272
Printed all double excitations greater than 0.180436
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= 0.480052
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.378204 10.291454
2 0.480557 13.076621
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= 0.480557
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.378203 10.291419
2 0.480553 13.076515
Converged root to diff. 0.000004 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -123.824139915816303
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2914 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9290 %
Double Excitation Contribution : 5.0710 %
||T1||/||T2|| : 4.3267
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 | | 0.970350 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.062096 |
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.138260 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | -0.058619 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.048934 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.057018 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.048934 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.057018 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.194863
Printed all double excitations greater than 0.045038
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.8924 %
Double Excitation Contribution : 82.1076 %
||T1||/||T2|| : 0.4668
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 4 3 | 26 | | 0.237034 |
| 2 2 | 1 1 | 34 | | -0.238140 |
| 3 3 | 1 1 | 39 | | 0.238140 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.522642 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.352774 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.522642 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | -0.352774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.084599
Printed all double excitations greater than 0.181226
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.378203
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.378497 10.299425
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.378497
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.378496 10.299406
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -123.926196778202808
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2994 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9525 %
Double Excitation Contribution : 5.0475 %
||T1||/||T2|| : 4.3372
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 | | 0.970457 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.061909 |
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.138150 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | -0.058637 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.048632 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.056771 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.048632 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.056771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.194887
Printed all double excitations greater than 0.044933
--------------------------
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= 0.533282
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3430082752 9.3337299632
2 0.4845407909 13.1850256258
3 0.5354669425 14.5707967036
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.961684726313649
@@ 1 2 -123.820152210624641
@@ 1 3 -123.769226059012496
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9622 %
Double Excitation Contribution (+/-): 0.1622 % / 0.8756 %
||T1||/||T2|| : 9.7652
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 | | 0.983482 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.048220 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | -0.032739 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.023826 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.027416 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.023826 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.027416 |
| 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | -0.020554 |
| 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | -0.020554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.198960
Printed all double excitations greater than 0.020374
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2681 %
Double Excitation Contribution (+/-): 0.0476 % / 0.6844 %
||T1||/||T2|| : 11.6458
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 | | 0.985108 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.020533 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | -0.045950 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | -0.045950 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.199267
Printed all double excitations greater than 0.017111
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5708 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1210 %
Double Excitation Contribution (+/-): 0.8277 % / 1.0513 %
||T1||/||T2|| : 7.2263
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 | | 0.661129 |
| 2 2 | 2 1 | 35 | | -0.199758 |
| 3 3 | 1 1 | 39 | | 0.661164 |
| 3 3 | 2 1 | 40 | | -0.199768 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.028359 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.028361 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.053224 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.198112
Printed all double excitations greater than 0.027415
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= 0.535467
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.343003 9.333592
2 0.484540 13.185007
3 0.535472 14.570947
Converged root to diff. -0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -123.769220524546597
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9622 %
Double Excitation Contribution (+/-): 0.1622 % / 0.8756 %
||T1||/||T2|| : 9.7652
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 | | 0.983482 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.048220 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | -0.032739 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.023826 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.027416 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.023826 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.027416 |
| 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | -0.020554 |
| 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | -0.020554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.198960
Printed all double excitations greater than 0.020374
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2681 %
Double Excitation Contribution (+/-): 0.0475 % / 0.6844 %
||T1||/||T2|| : 11.6458
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 | | 0.985109 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.020533 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | -0.045950 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | -0.045950 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.199267
Printed all double excitations greater than 0.017111
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1210 %
Double Excitation Contribution (+/-): 0.8277 % / 1.0513 %
||T1||/||T2|| : 7.2263
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 | | 0.661129 |
| 2 2 | 2 1 | 35 | | -0.199758 |
| 3 3 | 1 1 | 39 | | 0.661165 |
| 3 3 | 2 1 | 40 | | -0.199769 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.028359 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.028361 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.053224 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.198112
Printed all double excitations greater than 0.027415
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= 0.484540
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.343154 9.337708
2 0.484566 13.185709
Converged root to diff. -0.000026 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -123.820127109660575
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9645 %
Double Excitation Contribution (+/-): 0.1617 % / 0.8738 %
||T1||/||T2|| : 9.7760
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 | | 0.983493 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.048200 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | -0.032734 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.023771 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.027370 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.023771 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.027370 |
| 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | -0.020522 |
| 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | -0.020522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.198962
Printed all double excitations greater than 0.020352
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2687 %
Double Excitation Contribution (+/-): 0.0474 % / 0.6838 %
||T1||/||T2|| : 11.6511
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 | | 0.985111 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.020514 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | -0.045947 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | -0.045947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.199267
Printed all double excitations greater than 0.017103
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.343154
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.343554 9.348570
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.343554
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.343553 9.348548
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -123.961140175320509
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3485 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9722 %
Double Excitation Contribution (+/-): 0.1601 % / 0.8677 %
||T1||/||T2|| : 9.8129
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 | | 0.983511 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.048144 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | -0.032726 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.023563 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.027208 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.023563 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.027208 |
| 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | -0.020369 |
| 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | -0.020369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.198970
Printed all double excitations greater than 0.020276
*******************************************************************************
--------------------------
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= 0.670449
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2698758984 7.3436967592
2 0.5210032238 14.1772188966
3 0.6604581634 17.9719808391
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.034817103137527
@@ 2 2 -123.783689777726593
@@ 2 3 -123.644234838087613
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8419 %
Double Excitation Contribution : 5.1581 %
||T1||/||T2|| : 4.2880
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 | | 0.958912 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.089711 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.080368 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.091672 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.059204 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.054439 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | 0.058975 |
| 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.059204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.194774
Printed all double excitations greater than 0.045423
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2214 %
Double Excitation Contribution : 10.7786 %
||T1||/||T2|| : 2.8771
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 | | 0.931614 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.279356 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.084581 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.068229 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.188914
Printed all double excitations greater than 0.065662
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.8878 %
Double Excitation Contribution : 69.1122 %
||T1||/||T2|| : 0.6685
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 | | -0.308884 |
| 2 1 | 1 2 | 6 | | -0.434341 |
| 2 1 | 2 2 | 7 | | 0.120564 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.716413 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | 0.357279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.111154
Printed all double excitations greater than 0.166267
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= 0.660458
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.269898 7.344300
2 0.521017 14.177593
3 0.660566 17.974910
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= 0.660566
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.269898 7.344294
2 0.521017 14.177589
3 0.660565 17.974880
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -123.644128298381801
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8427 %
Double Excitation Contribution : 5.1573 %
||T1||/||T2|| : 4.2883
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 | | 0.958913 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.089689 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.080359 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.091669 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.059206 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.054423 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | 0.058981 |
| 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.059206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.194774
Printed all double excitations greater than 0.045420
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1776 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2221 %
Double Excitation Contribution : 10.7779 %
||T1||/||T2|| : 2.8772
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 | | 0.931617 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.279351 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.084565 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.068224 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.188915
Printed all double excitations greater than 0.065660
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.2778 %
Double Excitation Contribution : 68.7222 %
||T1||/||T2|| : 0.6746
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 | | -0.309011 |
| 2 1 | 1 2 | 6 | | -0.438492 |
| 2 1 | 2 2 | 7 | | 0.121626 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.714104 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | 0.356340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.111853
Printed all double excitations greater than 0.165798
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= 0.521017
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.270212 7.352840
2 0.521217 14.183034
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= 0.521217
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.270212 7.352830
2 0.521217 14.183027
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 -123.783476317241707
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8692 %
Double Excitation Contribution : 5.1308 %
||T1||/||T2|| : 4.3000
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 | | 0.959008 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.089288 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.080253 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.091611 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.059190 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.053951 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | 0.058976 |
| 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.059190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.194802
Printed all double excitations greater than 0.045303
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2736 %
Double Excitation Contribution : 10.7264 %
||T1||/||T2|| : 2.8849
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 | | 0.931850 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.278670 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.084424 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.068083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.188969
Printed all double excitations greater than 0.065502
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.270212
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.270696 7.366020
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.270696
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.270695 7.365998
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -124.033997535412325
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9088 %
Double Excitation Contribution : 5.0912 %
||T1||/||T2|| : 4.3176
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 | | 0.959156 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.088679 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.080107 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.091524 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.059158 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.053241 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | 0.058963 |
| 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.059158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.194842
Printed all double excitations greater than 0.045127
*******************************************************************************
--------------------------
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= 0.647750
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1646720186 4.4809535656
2 0.5014865755 13.6461438824
3 0.6448851528 17.5482176634
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.140020982938168
@@ 2 2 -123.803206425982410
@@ 2 3 -123.659807848721528
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4810 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4661 %
Double Excitation Contribution (+/-): 0.0639 % / 0.4700 %
||T1||/||T2|| : 13.6494
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 | | 0.952611 |
| 2 1 | 2 3 | 12 | | -0.290269 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.021591 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.030730 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.019726 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.017212 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.016017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9970
Printed all single excitations greater than 0.199465
Printed all double excitations greater than 0.014613
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1313 %
Double Excitation Contribution (+/-): 0.0929 % / 0.7758 %
||T1||/||T2|| : 10.6827
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 | | 0.281089 |
| 2 1 | 2 3 | 12 | | 0.954544 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.023921 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.037386 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | 0.021812 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.036926 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | -0.032017 |
| 1 1 2 1 | 7 7 1 2 | 22 18 | (-) 498 | 0.026559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9979
Printed all single excitations greater than 0.199129
Printed all double excitations greater than 0.018640
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5482 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 45.2340 %
Double Excitation Contribution (+/-): 1.3323 % / 53.4337 %
||T1||/||T2|| : 0.9088
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 | | 0.575574 |
| 2 1 | 1 2 | 6 | | 0.321663 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.627118 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | -0.281359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9525
Printed all single excitations greater than 0.134512
Printed all double excitations greater than 0.148008
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= 0.644885
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.164675 4.481046
2 0.501490 13.646234
3 0.644907 17.548802
Converged root to diff. -0.000021 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -123.659786371024737
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4810 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4661 %
Double Excitation Contribution (+/-): 0.0639 % / 0.4700 %
||T1||/||T2|| : 13.6494
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 | | 0.952609 |
| 2 1 | 2 3 | 12 | | -0.290274 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.021591 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.030730 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.019726 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.017212 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.016017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9970
Printed all single excitations greater than 0.199465
Printed all double excitations greater than 0.014613
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1314 %
Double Excitation Contribution (+/-): 0.0929 % / 0.7758 %
||T1||/||T2|| : 10.6828
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 | | 0.281094 |
| 2 1 | 2 3 | 12 | | 0.954543 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.023921 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.037386 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | 0.021812 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.036924 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | -0.032017 |
| 1 1 2 1 | 7 7 1 2 | 22 18 | (-) 498 | 0.026559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9979
Printed all single excitations greater than 0.199129
Printed all double excitations greater than 0.018640
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 45.2340 %
Double Excitation Contribution (+/-): 1.3323 % / 53.4337 %
||T1||/||T2|| : 0.9088
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 | | 0.575574 |
| 2 1 | 1 2 | 6 | | 0.321662 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.627118 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | -0.281359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9525
Printed all single excitations greater than 0.134512
Printed all double excitations greater than 0.148008
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= 0.501490
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.164882 4.486657
2 0.501720 13.652505
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= 0.501720
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.164881 4.486650
2 0.501720 13.652499
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 -123.802972878183041
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4692 %
Double Excitation Contribution (+/-): 0.0635 % / 0.4673 %
||T1||/||T2|| : 13.6897
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 | | 0.952543 |
| 2 1 | 2 3 | 12 | | -0.290524 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.021507 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.030688 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.019709 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.017057 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.015882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9970
Printed all single excitations greater than 0.199469
Printed all double excitations greater than 0.014571
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6525 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1380 %
Double Excitation Contribution (+/-): 0.0916 % / 0.7703 %
||T1||/||T2|| : 10.7244
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 | | 0.281459 |
| 2 1 | 2 3 | 12 | | 0.954467 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.023884 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.037110 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | 0.021629 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.036859 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | -0.032005 |
| 1 1 2 1 | 7 7 1 2 | 22 18 | (-) 498 | 0.026555 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9979
Printed all single excitations greater than 0.199136
Printed all double excitations greater than 0.018568
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.164881
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.165286 4.497652
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.165286
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.165285 4.497643
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -124.139407657516898
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4754 %
Double Excitation Contribution (+/-): 0.0627 % / 0.4619 %
||T1||/||T2|| : 13.7704
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 | | 0.952432 |
| 2 1 | 2 3 | 12 | | -0.290956 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.021339 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.030609 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.019684 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.016747 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.015607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9970
Printed all single excitations greater than 0.199475
Printed all double excitations greater than 0.014486
*******************************************************************************
--------------------------
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= 0.670449
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2698758984 7.3436967592
2 0.5210032238 14.1772188966
3 0.6604581634 17.9719808391
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.034817103137541
@@ 3 2 -123.783689777726607
@@ 3 3 -123.644234838087613
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8419 %
Double Excitation Contribution : 5.1581 %
||T1||/||T2|| : 4.2880
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 | | 0.958912 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.089711 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.080368 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.091672 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.059204 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.054439 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | 0.058975 |
| 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.059204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.194774
Printed all double excitations greater than 0.045423
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2214 %
Double Excitation Contribution : 10.7786 %
||T1||/||T2|| : 2.8771
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 | | 0.931614 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.279356 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.084581 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.068229 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.188914
Printed all double excitations greater than 0.065662
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.8878 %
Double Excitation Contribution : 69.1122 %
||T1||/||T2|| : 0.6685
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 | | -0.308884 |
| 3 1 | 1 2 | 6 | | -0.434341 |
| 3 1 | 2 2 | 7 | | 0.120564 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.716413 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | 0.357279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.111154
Printed all double excitations greater than 0.166267
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= 0.660458
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.269898 7.344300
2 0.521017 14.177593
3 0.660566 17.974910
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= 0.660566
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.269898 7.344294
2 0.521017 14.177589
3 0.660565 17.974880
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -123.644128298381801
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8427 %
Double Excitation Contribution : 5.1573 %
||T1||/||T2|| : 4.2883
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 | | 0.958913 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.089689 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.080359 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.091669 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.059206 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.054423 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | 0.058981 |
| 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.059206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.194774
Printed all double excitations greater than 0.045420
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1776 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2221 %
Double Excitation Contribution : 10.7779 %
||T1||/||T2|| : 2.8772
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 | | 0.931617 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.279351 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.084565 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.068224 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.188915
Printed all double excitations greater than 0.065660
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.2778 %
Double Excitation Contribution : 68.7222 %
||T1||/||T2|| : 0.6746
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 | | -0.309011 |
| 3 1 | 1 2 | 6 | | -0.438492 |
| 3 1 | 2 2 | 7 | | 0.121626 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.714104 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | 0.356340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.111853
Printed all double excitations greater than 0.165798
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= 0.521017
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.270212 7.352840
2 0.521217 14.183034
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= 0.521217
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.270212 7.352830
2 0.521217 14.183027
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 -123.783476317241721
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8692 %
Double Excitation Contribution : 5.1308 %
||T1||/||T2|| : 4.3000
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 | | 0.959008 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.089288 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.080253 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.091611 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.059190 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.053951 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | 0.058976 |
| 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.059190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.194802
Printed all double excitations greater than 0.045303
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2736 %
Double Excitation Contribution : 10.7264 %
||T1||/||T2|| : 2.8849
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 | | 0.931850 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.278670 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.084424 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.068083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.188969
Printed all double excitations greater than 0.065502
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.270212
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.270696 7.366020
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.270696
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.270695 7.365998
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -124.033997535412325
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9088 %
Double Excitation Contribution : 5.0912 %
||T1||/||T2|| : 4.3176
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 | | 0.959156 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.088679 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.080107 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.091524 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.059158 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.053241 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | 0.058963 |
| 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.059158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.194842
Printed all double excitations greater than 0.045127
*******************************************************************************
--------------------------
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= 0.647750
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1646720186 4.4809535656
2 0.5014865755 13.6461438824
3 0.6448851528 17.5482176634
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.140020982938168
@@ 3 2 -123.803206425982410
@@ 3 3 -123.659807848721528
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4810 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4661 %
Double Excitation Contribution (+/-): 0.0639 % / 0.4700 %
||T1||/||T2|| : 13.6494
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 | | 0.952611 |
| 3 1 | 2 3 | 12 | | -0.290269 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.021591 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.030730 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.019726 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.017212 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.016017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9970
Printed all single excitations greater than 0.199465
Printed all double excitations greater than 0.014613
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1313 %
Double Excitation Contribution (+/-): 0.0929 % / 0.7758 %
||T1||/||T2|| : 10.6827
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 | | 0.281089 |
| 3 1 | 2 3 | 12 | | 0.954544 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.023921 |
| 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.021812 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | 0.037386 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.036926 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | -0.032017 |
| 1 1 3 1 | 5 7 1 2 | 22 18 | (-) 498 | 0.026559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9979
Printed all single excitations greater than 0.199129
Printed all double excitations greater than 0.018640
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5482 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 45.2340 %
Double Excitation Contribution (+/-): 1.3323 % / 53.4337 %
||T1||/||T2|| : 0.9088
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 | | 0.575574 |
| 3 1 | 1 2 | 6 | | 0.321663 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.627118 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | -0.281359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9525
Printed all single excitations greater than 0.134512
Printed all double excitations greater than 0.148008
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= 0.644885
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.164675 4.481046
2 0.501490 13.646234
3 0.644907 17.548802
Converged root to diff. -0.000021 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -123.659786371024737
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4810 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4661 %
Double Excitation Contribution (+/-): 0.0639 % / 0.4700 %
||T1||/||T2|| : 13.6494
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 | | 0.952609 |
| 3 1 | 2 3 | 12 | | -0.290274 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.021591 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.030730 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.019726 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.017212 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.016017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9970
Printed all single excitations greater than 0.199465
Printed all double excitations greater than 0.014613
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1314 %
Double Excitation Contribution (+/-): 0.0929 % / 0.7758 %
||T1||/||T2|| : 10.6828
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 | | 0.281094 |
| 3 1 | 2 3 | 12 | | 0.954543 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.023921 |
| 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.021812 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | 0.037386 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.036924 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | -0.032017 |
| 1 1 3 1 | 5 7 1 2 | 22 18 | (-) 498 | 0.026559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9979
Printed all single excitations greater than 0.199129
Printed all double excitations greater than 0.018640
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 45.2340 %
Double Excitation Contribution (+/-): 1.3323 % / 53.4337 %
||T1||/||T2|| : 0.9088
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 | | 0.575574 |
| 3 1 | 1 2 | 6 | | 0.321662 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.627118 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | -0.281359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9525
Printed all single excitations greater than 0.134512
Printed all double excitations greater than 0.148008
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= 0.501490
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.164882 4.486657
2 0.501720 13.652505
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= 0.501720
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.164881 4.486650
2 0.501720 13.652499
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 -123.802972878183041
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4692 %
Double Excitation Contribution (+/-): 0.0635 % / 0.4673 %
||T1||/||T2|| : 13.6897
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 | | 0.952543 |
| 3 1 | 2 3 | 12 | | -0.290524 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.021507 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.030688 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.019709 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.017057 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.015882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9970
Printed all single excitations greater than 0.199469
Printed all double excitations greater than 0.014571
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6525 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1380 %
Double Excitation Contribution (+/-): 0.0916 % / 0.7703 %
||T1||/||T2|| : 10.7244
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 | | 0.281459 |
| 3 1 | 2 3 | 12 | | 0.954467 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.023884 |
| 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.021629 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | 0.037110 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.036859 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | -0.032005 |
| 1 1 3 1 | 5 7 1 2 | 22 18 | (-) 498 | 0.026555 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9979
Printed all single excitations greater than 0.199136
Printed all double excitations greater than 0.018568
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.164881
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.165286 4.497652
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.165286
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.165285 4.497643
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -124.139407657516898
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4754 %
Double Excitation Contribution (+/-): 0.0627 % / 0.4619 %
||T1||/||T2|| : 13.7704
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 | | 0.952432 |
| 3 1 | 2 3 | 12 | | -0.290956 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.021339 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.030609 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.019684 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.016747 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.015607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9970
Printed all single excitations greater than 0.199475
Printed all double excitations greater than 0.014486
*******************************************************************************
--------------------------
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= 0.589674
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4794801313 13.0473180751
2 0.5733812489 15.6024974621
3 0.5857363897 15.9386979458
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.825212870148576
@@ 4 2 -123.731311752614431
@@ 4 3 -123.718956611799456
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.4242 %
Double Excitation Contribution : 88.5758 %
||T1||/||T2|| : 0.3591
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 | | -0.190062 |
| 3 2 | 1 1 | 7 | | -0.190062 |
| 4 1 | 1 3 | 5 | | -0.189885 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.840853 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.283223 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.283223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.067599
Printed all double excitations greater than 0.188229
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9391 %
Double Excitation Contribution : 7.0609 %
||T1||/||T2|| : 3.6280
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 | | -0.654477 |
| 3 2 | 1 1 | 7 | | 0.654477 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.072761 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | 0.054465 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.072761 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.072761 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | -0.054465 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.072761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9401
Printed all single excitations greater than 0.192810
Printed all double excitations greater than 0.053145
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9387 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.3000 %
Double Excitation Contribution : 15.7000 %
||T1||/||T2|| : 2.3172
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 | | 0.622146 |
| 3 2 | 1 1 | 7 | | 0.622146 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.269329 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.083493 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.083493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9277
Printed all single excitations greater than 0.183630
Printed all double excitations greater than 0.079247
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= 0.585736
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.479521 13.048429
2 0.573384 15.602578
3 0.585740 15.938803
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -123.718952733730262
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.4288 %
Double Excitation Contribution : 88.5712 %
||T1||/||T2|| : 0.3592
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 | | -0.190104 |
| 3 2 | 1 1 | 7 | | -0.190104 |
| 4 1 | 1 3 | 5 | | -0.189916 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.840823 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.283225 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.283225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.067613
Printed all double excitations greater than 0.188224
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9422 %
Double Excitation Contribution : 7.0578 %
||T1||/||T2|| : 3.6289
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 | | -0.654486 |
| 3 2 | 1 1 | 7 | | 0.654486 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.072734 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | 0.054455 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.072734 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.072734 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | -0.054455 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.072734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9401
Printed all single excitations greater than 0.192813
Printed all double excitations greater than 0.053133
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9388 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.2944 %
Double Excitation Contribution : 15.7056 %
||T1||/||T2|| : 2.3167
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 | | 0.622124 |
| 3 2 | 1 1 | 7 | | 0.622124 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.269424 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.083523 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.083523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9277
Printed all single excitations greater than 0.183624
Printed all double excitations greater than 0.079261
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= 0.573384
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.479648 13.051875
2 0.573398 15.602954
Converged root to diff. -0.000014 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -123.731294965893852
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.4356 %
Double Excitation Contribution : 88.5644 %
||T1||/||T2|| : 0.3593
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 | | -0.190158 |
| 3 2 | 1 1 | 7 | | -0.190158 |
| 4 1 | 1 3 | 5 | | -0.189981 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.840766 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.283255 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.283255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.067633
Printed all double excitations greater than 0.188217
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6030 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9509 %
Double Excitation Contribution : 7.0491 %
||T1||/||T2|| : 3.6313
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 | | -0.654519 |
| 3 2 | 1 1 | 7 | | 0.654519 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.072658 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | 0.054418 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.072658 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.072658 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | -0.054418 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.072658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9401
Printed all single excitations greater than 0.192822
Printed all double excitations greater than 0.053100
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.479648
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.480564 13.076801
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.480564
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.480555 13.076568
Converged root to diff. 0.000009 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -123.824137951665946
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0766 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.5509 %
Double Excitation Contribution : 88.4491 %
||T1||/||T2|| : 0.3614
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 | | -0.191329 |
| 3 2 | 1 1 | 7 | | -0.191329 |
| 4 1 | 1 3 | 5 | | -0.190475 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.839951 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.283481 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.283481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.067973
Printed all double excitations greater than 0.188095
*******************************************************************************
--------------------------
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= 0.584343
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4628260451 12.5941373360
2 0.5557970154 15.1240061295
3 0.5810140488 15.8101965124
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.841866956381452
@@ 4 2 -123.748895986070053
@@ 4 3 -123.723678952725791
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.6823 %
Double Excitation Contribution (+/-): 0.8646 % / 78.4531 %
||T1||/||T2|| : 0.5106
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 | | 0.309650 |
| 3 2 | 1 1 | 7 | | -0.309650 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.787965 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.269029 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.269029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.090956
Printed all double excitations greater than 0.178121
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9120 %
Double Excitation Contribution (+/-): 0.4510 % / 1.6370 %
||T1||/||T2|| : 6.8479
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 | | 0.667153 |
| 3 2 | 1 1 | 7 | | 0.667153 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.035381 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.028937 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.028937 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.035381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9457
Printed all single excitations greater than 0.197901
Printed all double excitations greater than 0.028900
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8102 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7267 %
Double Excitation Contribution (+/-): 0.4588 % / 3.8145 %
||T1||/||T2|| : 4.7330
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 | | 0.663593 |
| 3 2 | 1 1 | 7 | | -0.663593 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.124016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9466
Printed all single excitations greater than 0.195680
Printed all double excitations greater than 0.041344
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= 0.581014
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.462862 12.595112
2 0.555789 15.123780
3 0.581008 15.810030
Converged root to diff. 0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -123.723685076626353
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.6936 %
Double Excitation Contribution (+/-): 0.8645 % / 78.4419 %
||T1||/||T2|| : 0.5108
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 | | 0.309735 |
| 3 2 | 1 1 | 7 | | -0.309735 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.787907 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.269010 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.269010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.090981
Printed all double excitations greater than 0.178108
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9120 %
Double Excitation Contribution (+/-): 0.4510 % / 1.6370 %
||T1||/||T2|| : 6.8479
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 | | 0.667153 |
| 3 2 | 1 1 | 7 | | 0.667153 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.035381 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.028937 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.028937 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.035381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9457
Printed all single excitations greater than 0.197901
Printed all double excitations greater than 0.028900
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7252 %
Double Excitation Contribution (+/-): 0.4588 % / 3.8159 %
||T1||/||T2|| : 4.7321
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 | | 0.663588 |
| 3 2 | 1 1 | 7 | | -0.663588 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.124063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9466
Printed all single excitations greater than 0.195679
Printed all double excitations greater than 0.041351
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= 0.555789
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.463132 12.602462
2 0.555809 15.124336
Converged root to diff. -0.000020 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -123.748883849310786
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.7398 %
Double Excitation Contribution (+/-): 0.8614 % / 78.3989 %
||T1||/||T2|| : 0.5115
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 | | 0.310076 |
| 3 2 | 1 1 | 7 | | -0.310076 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.787617 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.269071 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.269071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.091082
Printed all double excitations greater than 0.178056
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9173 %
Double Excitation Contribution (+/-): 0.4500 % / 1.6327 %
||T1||/||T2|| : 6.8567
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 | | 0.667176 |
| 3 2 | 1 1 | 7 | | 0.667176 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.035296 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.035296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9448
Printed all single excitations greater than 0.197906
Printed all double excitations greater than 0.028863
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.463132
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.464093 12.628614
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.464093
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.464085 12.628402
Converged root to diff. 0.000008 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -123.840607767946622
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.9808 %
Double Excitation Contribution (+/-): 0.8517 % / 78.1674 %
||T1||/||T2|| : 0.5153
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 | | 0.311854 |
| 3 2 | 1 1 | 7 | | -0.311854 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.786286 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.268986 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.268986 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.091610
Printed all double excitations greater than 0.177785
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -124.0392872853
Total MP2 energy: -124.2842944242
Total CC2 energy: -124.2873129430
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3819445 | 10.39324 | 83827.126 | 97.69 |
| ^1A1 | 2 | 0.5741074 | 15.62226 | 126002.012 | 96.21 |
| ^1A1 | 3 | 0.5894792 | 16.04055 | 129375.740 | 97.52 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3439069 | 9.35818 | 75478.833 | 99.53 |
| ^3A1 | 2 | 0.4785193 | 13.02117 | 105022.843 | 99.81 |
| ^3A1 | 3 | 0.5343747 | 14.54108 | 117281.696 | 98.82 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2735261 | 7.44302 | 60032.035 | 97.64 |
| ^1B1 | 2 | 0.5332727 | 14.51109 | 117039.818 | 97.50 |
| ^1B1 | 3 | 0.6624700 | 18.02672 | 145395.351 | 94.91 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1592138 | 4.33243 | 34943.383 | 99.74 |
| ^3B1 | 2 | 0.4998765 | 13.60233 | 109710.208 | 99.73 |
| ^3B1 | 3 | 0.6400574 | 17.41685 | 140476.353 | 98.30 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2735261 | 7.44302 | 60032.035 | 97.64 |
| ^1B2 | 2 | 0.5332727 | 14.51109 | 117039.818 | 97.50 |
| ^1B2 | 3 | 0.6624700 | 18.02672 | 145395.351 | 94.91 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1592138 | 4.33243 | 34943.383 | 99.74 |
| ^3B2 | 2 | 0.4998765 | 13.60233 | 109710.208 | 99.73 |
| ^3B2 | 3 | 0.6400574 | 17.41685 | 140476.353 | 98.30 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5724692 | 15.57768 | 125642.459 | 95.74 |
| ^1A2 | 2 | 0.5741081 | 15.62228 | 126002.163 | 95.12 |
| ^1A2 | 3 | 0.8796159 | 23.93557 | 193053.381 | 78.27 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5543457 | 15.08451 | 121664.819 | 98.69 |
| ^3A2 | 2 | 0.5706806 | 15.52901 | 125249.907 | 98.47 |
| ^3A2 | 3 | 0.8665229 | 23.57929 | 190179.800 | 99.70 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -123.9053684496
2 ^1A1 -123.7132055265
3 ^1A1 -123.6978336934
1 ^3A1 -123.9434060705
2 ^3A1 -123.8087936560
3 ^3A1 -123.7529382109
1 ^1B1 -124.0137868632
2 ^1B1 -123.7540402916
3 ^1B1 -123.6248429744
1 ^3B1 -124.1280991745
2 ^3B1 -123.7874364504
3 ^3B1 -123.6472555756
1 ^1B2 -124.0137868632
2 ^1B2 -123.7540402916
3 ^1B2 -123.6248429744
1 ^3B2 -124.1280991745
2 ^3B2 -123.7874364504
3 ^3B2 -123.6472555756
1 ^1A2 -123.7148437735
2 ^1A2 -123.7132048391
3 ^1A2 -123.4076970112
1 ^3A2 -123.7329672357
2 ^3A2 -123.7166323707
3 ^3A2 -123.4207900101
Total SCF energy: -124.0392872853
Total RSTAR energy: -124.2873129430
Total CCSD energy: -124.2990326635
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3831430 | 10.42585 | 84090.157 | 95.59 |
| ^1A1 | 2 | 0.5059614 | 13.76791 | 111045.690 | 26.75 |
| ^1A1 | 3 | 0.5560261 | 15.13024 | 122033.628 | 41.76 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3481384 | 9.47333 | 76407.552 | 99.11 |
| ^3A1 | 2 | 0.4847657 | 13.19115 | 106393.773 | 99.35 |
| ^3A1 | 3 | 0.5332820 | 14.51134 | 117041.871 | 98.58 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2729195 | 7.42652 | 59898.907 | 95.34 |
| ^1B1 | 2 | 0.5231379 | 14.23531 | 114815.504 | 90.31 |
| ^1B1 | 3 | 0.6704486 | 18.24384 | 147146.466 | 90.88 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1658478 | 4.51295 | 36399.384 | 99.53 |
| ^3B1 | 2 | 0.5037721 | 13.70833 | 110565.185 | 99.26 |
| ^3B1 | 3 | 0.6477502 | 17.62618 | 142164.743 | 98.19 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2729195 | 7.42652 | 59898.907 | 95.34 |
| ^1B2 | 2 | 0.5231379 | 14.23531 | 114815.504 | 90.31 |
| ^1B2 | 3 | 0.6704486 | 18.24384 | 147146.466 | 90.88 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1658478 | 4.51295 | 36399.384 | 99.53 |
| ^3B2 | 2 | 0.5037721 | 13.70833 | 110565.185 | 99.26 |
| ^3B2 | 3 | 0.6477502 | 17.62618 | 142164.743 | 98.19 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5059589 | 13.76784 | 111045.136 | 18.10 |
| ^1A2 | 2 | 0.5734075 | 15.60321 | 125848.409 | 94.73 |
| ^1A2 | 3 | 0.5896739 | 16.04584 | 129418.458 | 78.42 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4921231 | 13.39135 | 108008.544 | 34.20 |
| ^3A2 | 2 | 0.5545531 | 15.09016 | 121710.341 | 98.44 |
| ^3A2 | 3 | 0.5843427 | 15.90077 | 128248.387 | 94.34 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -123.9158897132
2 ^1A1 -123.7930712680
3 ^1A1 -123.7430065353
1 ^3A1 -123.9508942355
2 ^3A1 -123.8142669586
3 ^3A1 -123.7657506542
1 ^1B1 -124.0261131586
2 ^1B1 -123.7758947307
3 ^1B1 -123.6285840274
1 ^3B1 -124.1331848656
2 ^3B1 -123.7952606097
3 ^3B1 -123.6512824266
1 ^1B2 -124.0261131586
2 ^1B2 -123.7758947307
3 ^1B2 -123.6285840274
1 ^3B2 -124.1331848656
2 ^3B2 -123.7952606097
3 ^3B2 -123.6512824266
1 ^1A2 -123.7930737926
2 ^1A2 -123.7256251169
3 ^1A2 -123.7093587755
1 ^3A2 -123.8069095240
2 ^3A2 -123.7444795395
3 ^3A2 -123.7146900106
Total SCF energy: -124.0392872853
Total RSTAR energy: -124.2990326635
Total CC3 energy: -124.3046930015
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3784962 | 10.29941 | 83070.318 | 94.95 |
| ^1A1 | 2 | 0.4805531 | 13.07651 | 105469.210 | 17.89 |
| ^1A1 | 3 | 0.5325784 | 14.49219 | 116887.437 | 18.61 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3435528 | 9.34855 | 75401.129 | 98.97 |
| ^3A1 | 2 | 0.4845659 | 13.18571 | 106349.920 | 99.27 |
| ^3A1 | 3 | 0.5354725 | 14.57095 | 117522.623 | 98.12 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2706955 | 7.36600 | 59410.787 | 94.91 |
| ^1B1 | 2 | 0.5212167 | 14.18303 | 114393.839 | 89.27 |
| ^1B1 | 3 | 0.6605647 | 17.97488 | 144977.193 | 31.28 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1652853 | 4.49764 | 36275.940 | 99.48 |
| ^3B1 | 2 | 0.5017201 | 13.65250 | 110114.838 | 99.14 |
| ^3B1 | 3 | 0.6449066 | 17.54880 | 141540.644 | 45.23 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2706955 | 7.36600 | 59410.787 | 94.91 |
| ^1B2 | 2 | 0.5212167 | 14.18303 | 114393.839 | 89.27 |
| ^1B2 | 3 | 0.6605647 | 17.97488 | 144977.193 | 31.28 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1652853 | 4.49764 | 36275.940 | 99.48 |
| ^3B2 | 2 | 0.5017201 | 13.65250 | 110114.838 | 99.14 |
| ^3B2 | 3 | 0.6449066 | 17.54880 | 141540.644 | 45.23 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4805550 | 13.07657 | 105469.641 | 11.55 |
| ^1A2 | 2 | 0.5733980 | 15.60295 | 125846.321 | 92.95 |
| ^1A2 | 3 | 0.5857403 | 15.93880 | 128555.128 | 84.29 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4640852 | 12.62840 | 101854.935 | 20.98 |
| ^3A2 | 2 | 0.5558092 | 15.12434 | 121986.008 | 97.92 |
| ^3A2 | 3 | 0.5810079 | 15.81003 | 127516.499 | 95.73 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -123.9261967782
2 ^1A1 -123.8241399158
3 ^1A1 -123.7721146472
1 ^3A1 -123.9611401753
2 ^3A1 -123.8201271097
3 ^3A1 -123.7692205245
1 ^1B1 -124.0339975354
2 ^1B1 -123.7834763172
3 ^1B1 -123.6441282984
1 ^3B1 -124.1394076575
2 ^3B1 -123.8029728782
3 ^3B1 -123.6597863710
1 ^1B2 -124.0339975354
2 ^1B2 -123.7834763172
3 ^1B2 -123.6441282984
1 ^3B2 -124.1394076575
2 ^3B2 -123.8029728782
3 ^3B2 -123.6597863710
1 ^1A2 -123.8241379517
2 ^1A2 -123.7312949659
3 ^1A2 -123.7189527337
1 ^3A2 -123.8406077679
2 ^3A2 -123.7488838493
3 ^3A2 -123.7236850766
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 827.355 121.695
Date and time (Linux) : Wed Oct 9 15:39:54 2019
Host name : nazare066.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 13 minutes 48 seconds
Total wall time used in DALTON: 2 minutes 2 seconds
Date and time (Linux) : Wed Oct 9 15:39:54 2019
Host name : nazare066.cluster
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