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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 15:38:31 2019
Host name : nazare079.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/BF/DZ-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 2.400
*******************************************************************
*********** 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 0.88051817 Isotope 1
5 : 0.00000000 0.00000000 -1.51948183 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 -1.5194818345
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.8805181655
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 : 1.270025 0.000000
Max interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr)
between atoms 2 and 1, "F " and "B ".
Min YX interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F B 1.270025
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 11.242656 0.000000 1.000000 0.000000
IC 11.242656 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 44951.92 MHz ( 1.499435 cm-1)
@ Nuclear repulsion energy : 18.750000000000 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 0.32725432 0.83179745 2.77457765
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: 0.05 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
-26.384734 -7.704324 -1.728805 -0.799965 -0.393984
-0.173288
Huckel EWMO eigenvalues for symmetry : 2
-0.769184 -0.270716
Huckel EWMO eigenvalues for symmetry : 3
-0.769184 -0.270716
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 15:38:31 2019
Host name : nazare079.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 30 | 16 6 6 2
@ Number of basis functions 30 | 16 6 6 2
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 5 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-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 -123.955172853 1.50D+00 -1.24D+02 5 1 1 0
Virial theorem: -V/T = 1.998310
@ MULPOP B 0.30; F -0.30;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -124.096757324 3.29D-01 -1.42D-01 5 1 1 0
Virial theorem: -V/T = 2.000989
@ MULPOP B 0.11; F -0.11;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -124.107211577 1.05D-01 -1.05D-02 5 1 1 0
Virial theorem: -V/T = 1.999838
@ MULPOP B 0.12; F -0.12;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -124.108257102 4.29D-02 -1.05D-03 5 1 1 0
Virial theorem: -V/T = 2.001031
@ MULPOP B 0.10; F -0.10;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -124.108365742 1.24D-02 -1.09D-04 5 1 1 0
Virial theorem: -V/T = 2.000438
@ MULPOP B 0.11; F -0.11;
-----------------------------------------------------------------------------
@ 6 -124.108381774 1.89D-03 -1.60D-05 5 1 1 0
Virial theorem: -V/T = 2.000502
@ MULPOP B 0.11; F -0.11;
-----------------------------------------------------------------------------
@ 7 -124.108382162 1.92D-04 -3.87D-07 5 1 1 0
Virial theorem: -V/T = 2.000512
@ MULPOP B 0.11; F -0.11;
-----------------------------------------------------------------------------
@ 8 -124.108382169 2.97D-05 -7.17D-09 5 1 1 0
Virial theorem: -V/T = 2.000511
@ MULPOP B 0.11; F -0.11;
-----------------------------------------------------------------------------
@ 9 -124.108382169 3.18D-06 -1.29D-10 5 1 1 0
Virial theorem: -V/T = 2.000511
@ MULPOP B 0.11; F -0.11;
-----------------------------------------------------------------------------
@ 10 -124.108382169 3.98D-07 -1.48D-12 5 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -124.108382169174 3.98D-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 -26.38146179 -7.72003314 -1.69981689 -0.85104483 -0.40343318
0.24089369 0.44959616 0.71569093 0.88099956 1.16645314
1.67691212 1.69346033 2.29389340 3.91603494 4.47912353
8.05543422
2 B1 -0.73944118 0.10351619 0.47341689 1.02990782 1.52657202
4.10044928
3 B2 -0.73944118 0.10351619 0.47341689 1.02990782 1.52657202
4.10044928
4 A2 0.88099956 3.91603494
E(LUMO) : 0.10351619 au (symmetry 3)
- E(HOMO) : -0.40343318 au (symmetry 1)
------------------------------------------
gap : 0.50694937 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.030 0.008
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -124.108382169174
@ Nuclear repulsion: 18.750000000000
@ Electronic energy: -142.858382169174
@ Final gradient norm: 0.000000398210
Date and time (Linux) : Wed Oct 9 15:38:31 2019
Host name : nazare079.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :s 0.0003 1.0015 -0.0190 -0.0006 -0.0114 -0.0935 -0.5717
2 B :s 0.0009 0.0093 0.2010 -0.4913 0.7450 -0.2120 -2.5026
3 B :s -0.0001 -0.0019 -0.0934 0.2506 0.1853 0.9443 3.3756
4 B :pz 0.0007 0.0101 0.1873 -0.3496 -0.5318 0.1777 0.6867
5 B :pz 0.0000 -0.0050 -0.0879 0.2005 0.1201 1.0953 -0.7488
6 B :dxx -0.0000 -0.0016 -0.0122 0.0141 0.0093 -0.0212 -0.1806
7 B :dyy -0.0000 -0.0016 -0.0122 0.0141 0.0093 -0.0212 -0.1806
8 B :dzz 0.0001 0.0010 0.0244 -0.0389 -0.0330 0.0015 -0.1887
9 F :s 1.0006 0.0003 -0.0018 -0.0012 -0.0023 0.0347 0.0043
10 F :s 0.0041 0.0030 0.9406 0.2363 -0.0986 -0.1953 -0.0227
11 F :s -0.0025 -0.0083 -0.0802 0.1599 0.0009 -0.7758 -0.0606
12 F :pz -0.0012 -0.0024 -0.1177 0.8682 0.2229 0.0856 -0.0934
13 F :pz 0.0013 0.0046 0.0419 -0.0863 -0.0151 0.0871 0.0053
14 F :dxx -0.0006 0.0002 -0.0005 0.0016 0.0014 0.0173 0.0032
15 F :dyy -0.0006 0.0002 -0.0005 0.0016 0.0014 0.0173 0.0032
16 F :dzz -0.0006 0.0006 0.0097 -0.0171 -0.0041 0.0104 0.0053
Orbital 8 9 10 11 12 13 14
1 B :s -0.2306 -0.0000 -0.5799 -0.0327 -0.2200 0.4262 0.0000
2 B :s -1.2017 -0.0000 -2.7641 -1.5473 0.4290 1.1696 0.0000
3 B :s 1.3577 0.0000 1.3755 -0.3846 1.0594 -0.4814 -0.0000
4 B :pz -1.2140 -0.0000 -1.9384 0.9382 -0.2886 1.6548 -0.0000
5 B :pz 1.2461 0.0000 0.9415 -0.2603 0.4489 -0.2247 0.0000
6 B :dxx -0.2140 0.4990 0.3629 0.4376 -0.5741 0.0689 0.0490
7 B :dyy -0.2140 -0.4990 0.3629 0.4376 -0.5741 0.0689 -0.0490
8 B :dzz 0.3303 -0.0000 -0.5100 1.1646 -0.1680 0.5449 -0.0000
9 F :s 0.0503 0.0000 0.0375 -0.0717 0.0921 0.7397 0.0000
10 F :s 0.2960 0.0000 0.4883 -0.3884 0.3759 2.8766 0.0000
11 F :s -0.6341 -0.0000 0.9277 -0.6199 -0.6978 -5.3194 -0.0000
12 F :pz -0.5761 -0.0000 0.1721 0.6891 1.1236 -0.0898 -0.0000
13 F :pz 0.1758 0.0000 -1.5186 -0.2374 -1.5575 1.2095 -0.0000
14 F :dxx 0.0199 0.0122 0.0260 -0.0067 0.0252 0.1029 -0.5012
15 F :dyy 0.0199 -0.0122 0.0260 -0.0067 0.0252 0.1029 0.5012
16 F :dzz -0.0087 -0.0000 -0.0227 -0.0460 0.0220 0.2440 -0.0000
Orbital 15
1 B :s -0.4371
2 B :s -1.8569
3 B :s 0.9909
4 B :pz -1.4763
5 B :pz 0.6503
6 B :dxx 0.1080
7 B :dyy 0.1080
8 B :dzz -0.2527
9 F :s -0.2835
10 F :s -1.1081
11 F :s 2.1906
12 F :pz 0.0870
13 F :pz -0.9524
14 F :dxx -0.3059
15 F :dyy -0.3059
16 F :dzz 0.6054
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 B :px -0.2061 -0.6193 1.7027 0.0749 -0.2428 0.2828
2 B :px 0.0540 -0.4783 -1.7597 0.1133 -0.2059 -0.0940
3 B :dxz -0.0490 -0.0055 0.0039 1.1358 -0.4318 0.3363
4 F :px -0.9277 0.3093 -0.0994 -0.3884 -1.3047 0.1102
5 F :px -0.0008 0.1284 0.0296 -0.1943 1.9742 -0.3473
6 F :dxz 0.0180 0.0064 -0.0219 -0.0281 0.0472 1.0296
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 B :py -0.2061 -0.6193 1.7027 0.0749 -0.2428 0.2828
2 B :py 0.0540 -0.4783 -1.7597 0.1133 -0.2059 -0.0940
3 B :dyz -0.0490 -0.0055 0.0039 1.1358 -0.4318 0.3363
4 F :py -0.9277 0.3093 -0.0994 -0.3884 -1.3047 0.1102
5 F :py -0.0008 0.1284 0.0296 -0.1943 1.9742 -0.3473
6 F :dyz 0.0180 0.0064 -0.0219 -0.0281 0.0472 1.0296
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2
1 B :dxy -0.9979 -0.0979
2 F :dxy -0.0243 1.0024
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 15:38:31 2019
Host name : nazare079.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.3815
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.7200
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 : -124.3618825934884313
Iter. 1: Coupled cluster CC2 energy : -124.3615328620760181
Iter. 2: Coupled cluster CC2 energy : -124.3654944492075742
Iter. 3: Coupled cluster CC2 energy : -124.3670090382994857
Iter. 4: Coupled cluster CC2 energy : -124.3670201208691140
Iter. 5: Coupled cluster CC2 energy : -124.3670119951176076
Iter. 6: Coupled cluster CC2 energy : -124.3670142403114625
Iter. 7: Coupled cluster CC2 energy : -124.3670146799914136
Iter. 8: Coupled cluster CC2 energy : -124.3670144167023466
Iter. 9: Coupled cluster CC2 energy : -124.3670144080088704
CC2 energy converged to within 0.10D-07 is -124.367014408009
Final 2-norm of the CC vector function: 1.24944512D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.1083821692
Total MP2 energy: -124.3618825935
Total CC2 energy: -124.3670144080
+--------------------------------------------+
! 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. 39
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 0.3946237913 10.7382596048
2 0.4388098327 11.9406229523
3 0.4920913925 13.3904879473
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.972390616659936
@@ 1 2 -123.928204575322795
@@ 1 3 -123.874923015524558
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3194 %
Double Excitation Contribution : 2.6806 %
||T1||/||T2|| : 6.0253
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 | | 0.952614 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.038589 |
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.086861 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.037844 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.037844 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.034598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.197301
Printed all double excitations greater than 0.032745
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1301 %
Double Excitation Contribution : 4.8699 %
||T1||/||T2|| : 4.4198
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 | | -0.673667 |
| 3 3 | 1 1 | 39 | | 0.673667 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 2 | 34 14 | 575 | 0.044984 |
| 3 1 3 1 | 1 3 1 2 | 39 14 | 755 | -0.044984 |
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.084621 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.084621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.195069
Printed all double excitations greater than 0.044136
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1046 %
Double Excitation Contribution : 6.8954 %
||T1||/||T2|| : 3.6746
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 | | -0.209960 |
| 2 2 | 1 1 | 34 | | 0.638647 |
| 3 3 | 1 1 | 39 | | 0.638647 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.085818 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.142571 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.085818 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9460
Printed all single excitations greater than 0.192981
Printed all double excitations greater than 0.052518
--------------------------
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. 39
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 0.3460881963 9.4175388797
2 0.4110277416 11.1846337982
3 0.4259578313 11.5909022041
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.020926211723335
@@ 1 2 -123.955986666389478
@@ 1 3 -123.941056576732151
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4925 %
Double Excitation Contribution (+/-): 0.1423 % / 0.3652 %
||T1||/||T2|| : 14.0021
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 | | 0.967931 |
| 1 1 | 3 3 | 25 | | -0.210930 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.028502 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | 0.017315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.199492
Printed all double excitations greater than 0.014247
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3730 %
Double Excitation Contribution (+/-): 0.8408 % / 0.7863 %
||T1||/||T2|| : 7.7758
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 | | 0.677345 |
| 3 3 | 1 1 | 39 | | 0.677345 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.061140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.198366
Printed all double excitations greater than 0.025511
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.5909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2053 %
Double Excitation Contribution (+/-): 0.4765 % / 1.3182 %
||T1||/||T2|| : 7.3973
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 | | 0.682307 |
| 3 3 | 1 1 | 39 | | -0.682307 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.069881 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.198197
Printed all double excitations greater than 0.026793
*******************************************************************************
--------------------------
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. 6
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2468395187 6.7168449824
2 0.5360947307 14.5878796902
3 0.5546372548 15.0924474386
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.120174889277749
@@ 2 2 -123.830919677302674
@@ 2 3 -123.812377153170772
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5240 %
Double Excitation Contribution : 2.4760 %
||T1||/||T2|| : 6.2759
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 | | 0.964164 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.052501 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.037977 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.053049 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.046240 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.045835 |
| 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.046240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.197508
Printed all double excitations greater than 0.031471
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2762 %
Double Excitation Contribution : 3.7238 %
||T1||/||T2|| : 5.0847
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 | | -0.442873 |
| 2 1 | 1 3 | 11 | | 0.198641 |
| 2 1 | 2 3 | 12 | | 0.843760 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.040276 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.122113 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.044959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.196241
Printed all double excitations greater than 0.038594
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9456 %
Double Excitation Contribution : 5.0544 %
||T1||/||T2|| : 4.3341
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 | | 0.820167 |
| 2 1 | 2 3 | 12 | | 0.486100 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 9 1 1 | 5 9 | 229 | -0.067148 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.084095 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.050495 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | -0.093965 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.194880
Printed all double excitations greater than 0.044964
*******************************************************************************
--------------------------
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. 6
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1290063323 3.5104408745
2 0.5113784668 13.9153159364
3 0.5263022021 14.3214114321
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.238008075681236
@@ 2 2 -123.855635941224193
@@ 2 3 -123.840712205901568
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7310 %
Double Excitation Contribution (+/-): 0.0582 % / 0.2108 %
||T1||/||T2|| : 19.2536
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 | | 0.959288 |
| 2 1 | 2 3 | 12 | | -0.270622 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.017992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9969
Printed all single excitations greater than 0.199731
Printed all double excitations greater than 0.010374
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2652 %
Double Excitation Contribution (+/-): 0.2290 % / 0.5058 %
||T1||/||T2|| : 11.6228
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 | | 0.497107 |
| 2 1 | 1 3 | 11 | | 0.227524 |
| 2 1 | 2 3 | 12 | | 0.821735 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 229 | 0.019276 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | -0.024021 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.027028 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.025813 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | 0.017892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.199264
Printed all double excitations greater than 0.017144
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3214 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4632 %
Double Excitation Contribution (+/-): 0.4411 % / 1.0956 %
||T1||/||T2|| : 8.0044
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 | | 0.803293 |
| 2 1 | 2 2 | 7 | | -0.200273 |
| 2 1 | 2 3 | 12 | | -0.520132 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 229 | 0.026922 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | -0.034776 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.038471 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.037561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.198457
Printed all double excitations greater than 0.024793
*******************************************************************************
--------------------------
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. 6
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2468395187 6.7168449824
2 0.5360947307 14.5878796902
3 0.5546372548 15.0924474386
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.120174889277749
@@ 3 2 -123.830919677302674
@@ 3 3 -123.812377153170772
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5240 %
Double Excitation Contribution : 2.4760 %
||T1||/||T2|| : 6.2759
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 | | 0.964164 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.052501 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.037977 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.053049 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.046240 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.045835 |
| 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.046240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.197508
Printed all double excitations greater than 0.031471
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2762 %
Double Excitation Contribution : 3.7238 %
||T1||/||T2|| : 5.0847
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 | | -0.442873 |
| 3 1 | 1 3 | 11 | | 0.198641 |
| 3 1 | 2 3 | 12 | | 0.843760 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.044959 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.122113 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.040276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.196241
Printed all double excitations greater than 0.038594
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9456 %
Double Excitation Contribution : 5.0544 %
||T1||/||T2|| : 4.3341
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 | | 0.820167 |
| 3 1 | 2 3 | 12 | | 0.486100 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 9 1 1 | 5 9 | 229 | -0.067148 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.093965 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.050495 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | -0.084095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.194880
Printed all double excitations greater than 0.044964
*******************************************************************************
--------------------------
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. 6
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1290063323 3.5104408745
2 0.5113784668 13.9153159364
3 0.5263022021 14.3214114321
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.238008075681236
@@ 3 2 -123.855635941224193
@@ 3 3 -123.840712205901568
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7310 %
Double Excitation Contribution (+/-): 0.0582 % / 0.2108 %
||T1||/||T2|| : 19.2536
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 | | 0.959288 |
| 3 1 | 2 3 | 12 | | -0.270622 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.017992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9969
Printed all single excitations greater than 0.199731
Printed all double excitations greater than 0.010374
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2652 %
Double Excitation Contribution (+/-): 0.2290 % / 0.5058 %
||T1||/||T2|| : 11.6228
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 | | 0.497107 |
| 3 1 | 1 3 | 11 | | 0.227524 |
| 3 1 | 2 3 | 12 | | 0.821735 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 229 | 0.019276 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.025813 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | 0.027028 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | 0.017892 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | 0.024021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.199264
Printed all double excitations greater than 0.017144
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3214 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4632 %
Double Excitation Contribution (+/-): 0.4411 % / 1.0956 %
||T1||/||T2|| : 8.0044
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 | | 0.803293 |
| 3 1 | 2 2 | 7 | | -0.200273 |
| 3 1 | 2 3 | 12 | | -0.520132 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 229 | 0.026922 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.037561 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | 0.038471 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | 0.034776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.198457
Printed all double excitations greater than 0.024793
*******************************************************************************
--------------------------
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. 12
Start vector guessed from diagonal
... selected element no. 7
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 0.4385745458 11.9342204695
2 0.4388110623 11.9406564114
3 0.7979253957 21.7126545141
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.928439862244190
@@ 4 2 -123.928203345725294
@@ 4 3 -123.569089012278297
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9342 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3018 %
Double Excitation Contribution : 5.6982 %
||T1||/||T2|| : 4.0681
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 | | 0.670313 |
| 3 2 | 1 1 | 7 | | -0.670313 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.076831 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.076831 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.076831 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.076831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.194218
Printed all double excitations greater than 0.047742
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9407 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6567 %
Double Excitation Contribution : 6.3433 %
||T1||/||T2|| : 3.8425
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 | | 0.668429 |
| 3 2 | 1 1 | 7 | | 0.668429 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.087656 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.080262 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.080262 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.087656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.193553
Printed all double excitations greater than 0.050372
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.7127 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8261 %
Double Excitation Contribution : 7.1739 %
||T1||/||T2|| : 3.5971
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 13 | | 0.665653 |
| 3 2 | 2 1 | 8 | | 0.665653 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 11 2 2 | 4 22 | 1124 | -0.081422 |
| 2 1 3 1 | 4 10 1 2 | 15 21 | 1119 | -0.087999 |
| 4 2 1 2 | 2 2 3 1 | 6 35 | 1334 | -0.081422 |
| 3 2 2 2 | 5 2 1 1 | 11 35 | 1339 | -0.087999 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.192693
Printed all double excitations greater than 0.053568
*******************************************************************************
--------------------------
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. 12
Start vector guessed from diagonal
... selected element no. 7
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 0.4259622632 11.5910228034
2 0.4370995339 11.8940833553
3 0.7983365531 21.7238426764
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.941052144790390
@@ 4 2 -123.929914874097321
@@ 4 3 -123.568677854865712
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2055 %
Double Excitation Contribution (+/-): 0.4764 % / 1.3181 %
||T1||/||T2|| : 7.3976
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 | | 0.682310 |
| 3 2 | 1 1 | 7 | | 0.682310 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.036822 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.033058 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.033058 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.036822 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.198197
Printed all double excitations greater than 0.026792
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9763 %
Double Excitation Contribution (+/-): 0.5003 % / 1.5234 %
||T1||/||T2|| : 6.9580
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 | | -0.683341 |
| 3 2 | 1 1 | 7 | | 0.683341 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.042893 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.035320 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | -0.035320 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.042893 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.197966
Printed all double excitations greater than 0.028451
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.7238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5448 %
Double Excitation Contribution (+/-): 0.6847 % / 1.7705 %
||T1||/||T2|| : 6.3031
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 13 | | 0.681205 |
| 3 2 | 2 1 | 8 | | 0.681205 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 11 2 2 | 4 22 | (-) 1124 | 0.040614 |
| 3 1 2 1 | 4 8 1 2 | 10 19 | (+) 1082 | 0.033379 |
| 2 1 3 1 | 4 10 1 2 | 15 21 | (-) 1119 | 0.043983 |
| 4 2 1 2 | 2 2 3 1 | 6 35 | (+) 1334 | -0.033379 |
| 4 2 1 2 | 2 2 3 1 | 6 35 | (-) 1334 | 0.040614 |
| 3 2 2 2 | 5 2 1 1 | 11 35 | (-) 1339 | 0.043983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.197530
Printed all double excitations greater than 0.031338
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 : -124.3670144080088704
Iter. 1: Coupled cluster CCSD energy : -124.3682023296787236
Iter. 2: Coupled cluster CCSD energy : -124.3764576414085070
Iter. 3: Coupled cluster CCSD energy : -124.3776876793775443
Iter. 4: Coupled cluster CCSD energy : -124.3774515449544396
Iter. 5: Coupled cluster CCSD energy : -124.3774501040142013
Iter. 6: Coupled cluster CCSD energy : -124.3774159238691368
Iter. 7: Coupled cluster CCSD energy : -124.3774127512086949
Iter. 8: Coupled cluster CCSD energy : -124.3774121427988888
Iter. 9: Coupled cluster CCSD energy : -124.3774122298032410
Iter. 10: Coupled cluster CCSD energy : -124.3774120719828176
Iter. 11: Coupled cluster CCSD energy : -124.3774120798805569
CCSD energy converged to within 0.10D-07 is -124.377412079881
Final 2-norm of the CC vector function: 7.49256626D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.1083821692
Total RSTAR energy: -124.3670144080
Total CCSD energy: -124.3774120799
+--------------------------------------------+
! 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 0.3982936531 10.8381216230
2 0.4261952907 11.5973638045
3 0.4786559645 13.0248913549
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.979118426777873
@@ 1 2 -123.951216789153392
@@ 1 3 -123.898756115361621
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9461 %
Double Excitation Contribution : 5.0539 %
||T1||/||T2|| : 4.3344
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 | | 0.952277 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.055999 |
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.122420 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | 0.063759 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.049946 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.049946 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.049126 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.049126 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.194881
Printed all double excitations greater than 0.044962
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 69.8557 %
Double Excitation Contribution : 30.1443 %
||T1||/||T2|| : 1.5223
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 | | -0.568708 |
| 3 3 | 1 1 | 39 | | 0.568708 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.309435 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.177833 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.309435 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | -0.177833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9495
Printed all single excitations greater than 0.167159
Printed all double excitations greater than 0.109808
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 49.2004 %
Double Excitation Contribution : 50.7996 %
||T1||/||T2|| : 0.9841
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 | | -0.189464 |
| 2 2 | 1 1 | 34 | | -0.465330 |
| 3 3 | 1 1 | 39 | | 0.465330 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.420383 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | -0.238264 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.420383 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.238264 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.140286
Printed all double excitations greater than 0.142548
--------------------------
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 0.3530730830 9.6076073145
2 0.4140649371 11.2672800905
3 0.4310426556 11.7292673113
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.024338996923291
@@ 1 2 -123.963347142811003
@@ 1 3 -123.946369424322640
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6076 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0723 %
Double Excitation Contribution (+/-): 0.1709 % / 0.7569 %
||T1||/||T2|| : 10.3339
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 | | 0.968441 |
| 1 1 | 3 3 | 25 | | -0.208004 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.040425 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | 0.030073 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.021227 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.021227 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.199070
Printed all double excitations greater than 0.019264
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2673 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2312 %
Double Excitation Contribution (+/-): 0.7234 % / 1.0455 %
||T1||/||T2|| : 7.4521
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 | | 0.676297 |
| 3 3 | 1 1 | 39 | | 0.676297 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.046468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.198223
Printed all double excitations greater than 0.026599
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.7293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1108 %
Double Excitation Contribution (+/-): 0.4609 % / 1.4283 %
||T1||/||T2|| : 7.2064
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 | | 0.680306 |
| 3 3 | 1 1 | 39 | | -0.680306 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.056943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.198102
Printed all double excitations greater than 0.027490
*******************************************************************************
--------------------------
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 0.2472623441 6.7283506462
2 0.5266611069 14.3311777282
3 0.5604669687 15.2510820222
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.130149735771170
@@ 2 2 -123.850750972986049
@@ 2 3 -123.816945111183500
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0984 %
Double Excitation Contribution : 4.9016 %
||T1||/||T2|| : 4.4047
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 | | 0.951406 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.096521 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.047561 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.092732 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.063882 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.060728 |
| 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.063882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.195037
Printed all double excitations greater than 0.044279
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.2311 %
Double Excitation Contribution : 11.7689 %
||T1||/||T2|| : 2.7381
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 | | -0.261836 |
| 2 1 | 2 3 | 12 | | 0.879778 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.283105 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.069476 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.083143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.187863
Printed all double excitations greater than 0.068612
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4023 %
Double Excitation Contribution : 9.5977 %
||T1||/||T2|| : 3.0691
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 | | 0.874615 |
| 2 1 | 2 3 | 12 | | 0.267839 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 9 1 1 | 5 9 | 229 | -0.063431 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.062467 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.105284 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | -0.071645 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.125534 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.064275 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.065452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9407
Printed all single excitations greater than 0.190160
Printed all double excitations greater than 0.061960
*******************************************************************************
--------------------------
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 0.1370486795 3.7292842729
2 0.5186479010 14.1131273026
3 0.5321208280 14.4797442967
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.240363400396035
@@ 2 2 -123.858764178924645
@@ 2 3 -123.845291251886550
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5206 %
Double Excitation Contribution (+/-): 0.0612 % / 0.4183 %
||T1||/||T2|| : 14.4075
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 | | 0.958233 |
| 2 1 | 2 3 | 12 | | -0.270817 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.021004 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.025881 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.019864 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.014261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9966
Printed all single excitations greater than 0.199520
Printed all double excitations greater than 0.013848
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0026 %
Double Excitation Contribution (+/-): 0.1859 % / 0.8115 %
||T1||/||T2|| : 9.9630
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 | | 0.391336 |
| 2 1 | 1 3 | 11 | | 0.241699 |
| 2 1 | 2 3 | 12 | | 0.874576 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 7 5 1 2 | 22 16 | (+) 442 | -0.021266 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.028437 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.034101 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | 0.032030 |
| 1 1 2 1 | 7 7 1 2 | 22 18 | (-) 498 | -0.024454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.199000
Printed all double excitations greater than 0.019974
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8346 %
Double Excitation Contribution (+/-): 0.4271 % / 1.7383 %
||T1||/||T2|| : 6.7217
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 | | 0.867365 |
| 2 1 | 2 2 | 7 | | -0.224591 |
| 2 1 | 2 3 | 12 | | -0.392237 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.029432 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.030337 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.031696 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.042276 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.032325 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.197823
Printed all double excitations greater than 0.029430
*******************************************************************************
--------------------------
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 0.2472623441 6.7283506462
2 0.5266611069 14.3311777282
3 0.5604669687 15.2510820222
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.130149735771170
@@ 3 2 -123.850750972986049
@@ 3 3 -123.816945111183500
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0984 %
Double Excitation Contribution : 4.9016 %
||T1||/||T2|| : 4.4047
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 | | 0.951406 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.096521 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.047561 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.092732 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.063882 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.060728 |
| 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.063882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.195037
Printed all double excitations greater than 0.044279
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.2311 %
Double Excitation Contribution : 11.7689 %
||T1||/||T2|| : 2.7381
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 | | -0.261836 |
| 3 1 | 2 3 | 12 | | 0.879778 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.283105 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.069476 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.083143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.187863
Printed all double excitations greater than 0.068612
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4023 %
Double Excitation Contribution : 9.5977 %
||T1||/||T2|| : 3.0691
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 | | 0.874615 |
| 3 1 | 2 3 | 12 | | 0.267839 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 9 1 1 | 5 9 | 229 | -0.063431 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.071645 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.105284 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.064275 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | -0.062467 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.125534 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.065452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9407
Printed all single excitations greater than 0.190160
Printed all double excitations greater than 0.061960
*******************************************************************************
--------------------------
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 0.1370486795 3.7292842729
2 0.5186479010 14.1131273026
3 0.5321208280 14.4797442967
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.240363400396021
@@ 3 2 -123.858764178924645
@@ 3 3 -123.845291251886550
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5206 %
Double Excitation Contribution (+/-): 0.0612 % / 0.4183 %
||T1||/||T2|| : 14.4075
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 | | 0.958233 |
| 3 1 | 2 3 | 12 | | -0.270817 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.021004 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.025881 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.019864 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.014261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9966
Printed all single excitations greater than 0.199520
Printed all double excitations greater than 0.013848
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0026 %
Double Excitation Contribution (+/-): 0.1859 % / 0.8115 %
||T1||/||T2|| : 9.9630
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 | | 0.391336 |
| 3 1 | 1 3 | 11 | | 0.241699 |
| 3 1 | 2 3 | 12 | | 0.874576 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 5 5 1 2 | 22 16 | (+) 442 | -0.021266 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | 0.028437 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.034101 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | 0.032030 |
| 1 1 3 1 | 5 7 1 2 | 22 18 | (-) 498 | -0.024454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.199000
Printed all double excitations greater than 0.019974
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8346 %
Double Excitation Contribution (+/-): 0.4271 % / 1.7383 %
||T1||/||T2|| : 6.7217
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 | | 0.867365 |
| 3 1 | 2 2 | 7 | | -0.224591 |
| 3 1 | 2 3 | 12 | | -0.392237 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.029432 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.031696 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.042276 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | 0.030337 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.032325 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.197823
Printed all double excitations greater than 0.029430
*******************************************************************************
--------------------------
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 0.4261954296 11.5973675840
2 0.4451948447 12.1143679669
3 0.4786558290 13.0248876674
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.951216650258189
@@ 4 2 -123.932217235201435
@@ 4 3 -123.898756250876843
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 58.2063 %
Double Excitation Contribution : 41.7937 %
||T1||/||T2|| : 1.1801
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 | | 0.519126 |
| 3 2 | 1 1 | 7 | | 0.519126 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.564918 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.162330 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.162330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.152586
Printed all double excitations greater than 0.129296
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0172 %
Double Excitation Contribution : 5.9828 %
||T1||/||T2|| : 3.9642
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 | | 0.667772 |
| 3 2 | 1 1 | 7 | | -0.667772 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.065384 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.065384 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.065384 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.065384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9534
Printed all single excitations greater than 0.193925
Printed all double excitations greater than 0.048920
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.1986 %
Double Excitation Contribution : 63.8014 %
||T1||/||T2|| : 0.7532
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 | | 0.399138 |
| 3 2 | 1 1 | 7 | | 0.399138 |
| 4 1 | 1 3 | 5 | | -0.162516 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.721176 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.204374 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.204374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.120331
Printed all double excitations greater than 0.159752
*******************************************************************************
--------------------------
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 0.4150541235 11.2941972219
2 0.4310408774 11.7292189247
3 0.4649713833 12.6525149571
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.962357956400467
@@ 4 2 -123.946371202496948
@@ 4 3 -123.912440696600854
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2942 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.4660 %
Double Excitation Contribution (+/-): 0.7241 % / 26.8100 %
||T1||/||T2|| : 1.6223
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 | | -0.586346 |
| 3 2 | 1 1 | 7 | | 0.586346 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.462434 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.137853 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.137853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.170254
Printed all double excitations greater than 0.104946
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1107 %
Double Excitation Contribution (+/-): 0.4609 % / 1.4284 %
||T1||/||T2|| : 7.2061
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 | | 0.680309 |
| 3 2 | 1 1 | 7 | | 0.680309 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.031507 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.031507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.198102
Printed all double excitations greater than 0.027491
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6525 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.6542 %
Double Excitation Contribution (+/-): 0.5398 % / 17.8060 %
||T1||/||T2|| : 2.1097
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 | | -0.622214 |
| 3 2 | 1 1 | 7 | | 0.622214 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.368881 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.109514 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.109514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.180725
Printed all double excitations greater than 0.085664
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 : -124.3774120798805569
Iter. 1: Coupled cluster CC3 energy : -124.3843945841837524
Iter. 2: Coupled cluster CC3 energy : -124.3839735031073133
Iter. 3: Coupled cluster CC3 energy : -124.3844335900090812
Iter. 4: Coupled cluster CC3 energy : -124.3845195294698414
Iter. 5: Coupled cluster CC3 energy : -124.3845207423341890
Iter. 6: Coupled cluster CC3 energy : -124.3845193911239591
Iter. 7: Coupled cluster CC3 energy : -124.3845196012925527
Iter. 8: Coupled cluster CC3 energy : -124.3845195248573958
Iter. 9: Coupled cluster CC3 energy : -124.3845195281277114
CC3 energy converged to within 0.10D-07 is -124.384519528128
Final 2-norm of the CC vector function: 8.08655900D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.1083821692
Total RSTAR energy: -124.3774120799
Total CC3 energy: -124.3845195281
+--------------------------------------------+
! 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= 0.478656
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3905434309 10.6272273494
2 0.4119493917 11.2097131725
3 0.4618768660 12.5683088578
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.993976097210350
@@ 1 2 -123.972570136430491
@@ 1 3 -123.922642662149855
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7480 %
Double Excitation Contribution : 6.2520 %
||T1||/||T2|| : 3.8723
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 | | 0.948613 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.060362 |
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.125027 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | 0.064381 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.063669 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.063669 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.062064 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.062064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.193647
Printed all double excitations greater than 0.050008
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 46.9109 %
Double Excitation Contribution : 53.0891 %
||T1||/||T2|| : 0.9400
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 | | 0.169165 |
| 2 2 | 1 1 | 34 | | -0.456680 |
| 3 3 | 1 1 | 39 | | 0.456680 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.428874 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.237758 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.428874 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | -0.237758 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.136983
Printed all double excitations greater than 0.145725
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 69.7255 %
Double Excitation Contribution : 30.2745 %
||T1||/||T2|| : 1.5176
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 | | -0.568161 |
| 3 3 | 1 1 | 39 | | 0.568161 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.297280 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | -0.161695 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.297280 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.161695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9352
Printed all single excitations greater than 0.167004
Printed all double excitations greater than 0.110045
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= 0.461877
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.390625 10.629446
2 0.412090 11.213545
3 0.461965 12.570709
Converged root to diff. -0.000088 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -123.922554469869780
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7532 %
Double Excitation Contribution : 6.2468 %
||T1||/||T2|| : 3.8740
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 | | 0.948620 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.060347 |
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.125009 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | 0.064382 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.063612 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.063612 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.062047 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.062047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.193652
Printed all double excitations greater than 0.049987
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 47.0509 %
Double Excitation Contribution : 52.9491 %
||T1||/||T2|| : 0.9427
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 | | 0.169010 |
| 2 2 | 1 1 | 34 | | -0.457433 |
| 3 3 | 1 1 | 39 | | 0.457433 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.428232 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.237488 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.428232 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | -0.237488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.137187
Printed all double excitations greater than 0.145532
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 69.6376 %
Double Excitation Contribution : 30.3624 %
||T1||/||T2|| : 1.5144
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 | | -0.567765 |
| 3 3 | 1 1 | 39 | | 0.567765 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.297981 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | -0.162151 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.297981 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.162151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9354
Printed all single excitations greater than 0.166898
Printed all double excitations greater than 0.110204
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= 0.412090
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.390874 10.636236
2 0.412484 11.224260
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= 0.412484
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.390873 10.636194
2 0.412482 11.224209
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -123.972037415078603
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7794 %
Double Excitation Contribution : 6.2206 %
||T1||/||T2|| : 3.8827
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 | | 0.948721 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.060284 |
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.124992 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | 0.064395 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.063213 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.063213 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.061916 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.061916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.193679
Printed all double excitations greater than 0.049882
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 47.4481 %
Double Excitation Contribution : 52.5519 %
||T1||/||T2|| : 0.9502
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 | | 0.168579 |
| 2 2 | 1 1 | 34 | | -0.459572 |
| 3 3 | 1 1 | 39 | | 0.459572 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.426441 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.236699 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.426441 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | -0.236699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.137765
Printed all double excitations greater than 0.144985
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.390873
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.390973 10.638919
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.390973
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.390973 10.638908
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -123.993546824487950
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7885 %
Double Excitation Contribution : 6.2115 %
||T1||/||T2|| : 3.8858
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 | | 0.948757 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.060257 |
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.124970 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | 0.064406 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.063102 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.063102 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.061861 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.061861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.193689
Printed all double excitations greater than 0.049846
--------------------------
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= 0.431043
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3461019614 9.4179134463
2 0.4154470385 11.3048889842
3 0.4310293730 11.7289058745
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.038417566771486
@@ 1 2 -123.969072489602979
@@ 1 3 -123.953490155126460
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8318 %
Double Excitation Contribution (+/-): 0.2244 % / 0.9439 %
||T1||/||T2|| : 9.1978
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 | | 0.969341 |
| 1 1 | 3 3 | 25 | | -0.203714 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.041178 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | 0.030670 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.027462 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.027462 |
| 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | -0.024272 |
| 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | -0.024272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.198828
Printed all double excitations greater than 0.021617
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4177 %
Double Excitation Contribution (+/-): 1.2218 % / 1.3605 %
||T1||/||T2|| : 6.1421
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 | | 0.673127 |
| 3 3 | 1 1 | 39 | | 0.673127 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.034771 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.034771 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.069951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9558
Printed all single excitations greater than 0.197401
Printed all double excitations greater than 0.032139
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.7289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2009 %
Double Excitation Contribution (+/-): 0.6389 % / 2.1603 %
||T1||/||T2|| : 5.8928
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 | | 0.676083 |
| 3 3 | 1 1 | 39 | | -0.676083 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.033950 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | -0.033950 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.081813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.197181
Printed all double excitations greater than 0.033461
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= 0.431029
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.346102 9.417915
2 0.415447 11.304887
3 0.431029 11.728904
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -123.953490211138316
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8318 %
Double Excitation Contribution (+/-): 0.2244 % / 0.9439 %
||T1||/||T2|| : 9.1978
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 | | 0.969341 |
| 1 1 | 3 3 | 25 | | -0.203714 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.041178 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | 0.030670 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.027462 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.027462 |
| 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | -0.024272 |
| 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | -0.024272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.198828
Printed all double excitations greater than 0.021617
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4177 %
Double Excitation Contribution (+/-): 1.2218 % / 1.3605 %
||T1||/||T2|| : 6.1421
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 | | 0.673127 |
| 3 3 | 1 1 | 39 | | 0.673127 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.034771 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.034771 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.069951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9558
Printed all single excitations greater than 0.197401
Printed all double excitations greater than 0.032139
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.7289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2009 %
Double Excitation Contribution (+/-): 0.6389 % / 2.1603 %
||T1||/||T2|| : 5.8928
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 | | 0.676083 |
| 3 3 | 1 1 | 39 | | -0.676083 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.033950 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | -0.033950 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.081813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.197181
Printed all double excitations greater than 0.033461
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= 0.415447
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.346153 9.419291
2 0.415450 11.304980
Converged root to diff. -0.000003 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -123.969069137155245
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8318 %
Double Excitation Contribution (+/-): 0.2244 % / 0.9438 %
||T1||/||T2|| : 9.1979
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 | | 0.969337 |
| 1 1 | 3 3 | 25 | | -0.203714 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.041177 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | 0.030670 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.027459 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.027459 |
| 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | -0.024271 |
| 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | -0.024271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.198828
Printed all double excitations greater than 0.021617
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4244 %
Double Excitation Contribution (+/-): 1.2170 % / 1.3586 %
||T1||/||T2|| : 6.1503
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 | | 0.673146 |
| 3 3 | 1 1 | 39 | | 0.673146 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.034713 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.034713 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.069735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9558
Printed all single excitations greater than 0.197408
Printed all double excitations greater than 0.032097
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.346153
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.346467 9.427836
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.346467
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.346466 9.427810
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.038053870021159
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8405 %
Double Excitation Contribution (+/-): 0.2220 % / 0.9375 %
||T1||/||T2|| : 9.2327
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 | | 0.969339 |
| 1 1 | 3 3 | 25 | | -0.203872 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.041154 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | 0.030661 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.027242 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.027242 |
| 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | -0.024136 |
| 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | -0.024136 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.198837
Printed all double excitations greater than 0.021536
*******************************************************************************
--------------------------
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= 0.560467
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2443564727 6.6492778621
2 0.5214480599 14.1893235030
3 0.5514712508 15.0062960869
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.140163055454749
@@ 2 2 -123.863071468244868
@@ 2 3 -123.833048277303789
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5095 %
Double Excitation Contribution : 5.4905 %
||T1||/||T2|| : 4.1489
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 | | 0.950411 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.103531 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.050131 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.096150 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.063891 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.060664 |
| 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.063891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.194432
Printed all double excitations greater than 0.046863
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1893 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.1725 %
Double Excitation Contribution : 15.8275 %
||T1||/||T2|| : 2.3061
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 | | -0.339862 |
| 2 1 | 2 3 | 12 | | 0.831116 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.281999 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.152578 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.082109 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.084331 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.183491
Printed all double excitations greater than 0.079568
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0063 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.1382 %
Double Excitation Contribution : 19.8618 %
||T1||/||T2|| : 2.0087
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 | | 0.774624 |
| 2 1 | 2 3 | 12 | | 0.385510 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.118682 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.114943 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | -0.089234 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.238428 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.129384 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | -0.134836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9358
Printed all single excitations greater than 0.179040
Printed all double excitations greater than 0.089133
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= 0.551471
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244381 6.649940
2 0.521484 14.190290
3 0.551530 15.007897
Converged root to diff. -0.000059 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -123.832989442593671
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6499 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5108 %
Double Excitation Contribution : 5.4892 %
||T1||/||T2|| : 4.1494
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 | | 0.950410 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.103529 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.050130 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.096153 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.063893 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.060664 |
| 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.063893 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.194433
Printed all double excitations greater than 0.046858
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.1981 %
Double Excitation Contribution : 15.8019 %
||T1||/||T2|| : 2.3083
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 | | -0.339350 |
| 2 1 | 2 3 | 12 | | 0.831461 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.282093 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.152080 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.081798 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.084400 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.183519
Printed all double excitations greater than 0.079503
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.1923 %
Double Excitation Contribution : 19.8077 %
||T1||/||T2|| : 2.0121
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 | | 0.775323 |
| 2 1 | 2 3 | 12 | | 0.384729 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.118606 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.114629 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | -0.089183 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.237972 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.129054 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | -0.134606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9358
Printed all single excitations greater than 0.179100
Printed all double excitations greater than 0.089012
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= 0.521484
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244467 6.652277
2 0.521596 14.193362
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= 0.521596
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244466 6.652269
2 0.521596 14.193352
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 -123.862923441163701
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5194 %
Double Excitation Contribution : 5.4806 %
||T1||/||T2|| : 4.1528
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 | | 0.950429 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.103448 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.050091 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.096123 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.063888 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.060661 |
| 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.063888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.194442
Printed all double excitations greater than 0.046821
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.2996 %
Double Excitation Contribution : 15.7004 %
||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 1 | 1 2 | 6 | | -0.338332 |
| 2 1 | 2 3 | 12 | | 0.832418 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.282336 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.150351 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.080787 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.084250 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.183630
Printed all double excitations greater than 0.079247
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.244466
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.245152 6.670925
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.245152
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.245151 6.670888
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 -124.139368894605056
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5822 %
Double Excitation Contribution : 5.4178 %
||T1||/||T2|| : 4.1782
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.950550 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.102810 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.049932 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.095927 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.063885 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.060615 |
| 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.063885 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.194507
Printed all double excitations greater than 0.046553
*******************************************************************************
--------------------------
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= 0.532121
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1363700020 3.7108165202
2 0.5160637211 14.0428081924
3 0.5215193028 14.1912621212
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.248149526088341
@@ 2 2 -123.868455807002817
@@ 2 3 -123.863000225333806
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4255 %
Double Excitation Contribution (+/-): 0.0761 % / 0.4984 %
||T1||/||T2|| : 13.1551
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 | | 0.959591 |
| 2 1 | 2 3 | 12 | | -0.264666 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.023567 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.026804 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.021077 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.016499 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.018991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9966
Printed all single excitations greater than 0.199425
Printed all double excitations greater than 0.015160
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4884 %
Double Excitation Contribution (+/-): 0.2652 % / 1.2464 %
||T1||/||T2|| : 8.0718
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 | | 0.345651 |
| 2 1 | 1 3 | 11 | | 0.242427 |
| 2 1 | 2 3 | 12 | | 0.891549 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 7 5 1 2 | 22 16 | (+) 442 | -0.025277 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.027472 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.040500 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.037467 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | 0.032764 |
| 1 1 2 1 | 7 7 1 2 | 22 18 | (-) 498 | -0.025482 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.031883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.198483
Printed all double excitations greater than 0.024590
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.3065 %
Double Excitation Contribution (+/-): 3.0519 % / 9.6416 %
||T1||/||T2|| : 2.6226
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 | | 0.850046 |
| 2 1 | 2 2 | 7 | | -0.221491 |
| 2 1 | 2 3 | 12 | | -0.306141 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | -0.146468 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.162964 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.204541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.186876
Printed all double excitations greater than 0.071256
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= 0.521519
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136386 3.711247
2 0.516076 14.043135
3 0.521668 14.195303
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= 0.521668
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136386 3.711242
2 0.516076 14.043132
3 0.521668 14.195301
Converged root to diff. 0.000000 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -123.862851817135279
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4257 %
Double Excitation Contribution (+/-): 0.0761 % / 0.4982 %
||T1||/||T2|| : 13.1576
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 | | 0.959585 |
| 2 1 | 2 3 | 12 | | -0.264691 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.023569 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.026805 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.021080 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.016481 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.018972 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9966
Printed all single excitations greater than 0.199425
Printed all double excitations greater than 0.015157
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4970 %
Double Excitation Contribution (+/-): 0.2633 % / 1.2397 %
||T1||/||T2|| : 8.0954
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 | | 0.344666 |
| 2 1 | 1 3 | 11 | | 0.242445 |
| 2 1 | 2 3 | 12 | | 0.892005 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 7 5 1 2 | 22 16 | (+) 442 | -0.025217 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.027318 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.040484 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.037517 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | 0.032778 |
| 1 1 2 1 | 7 7 1 2 | 22 18 | (-) 498 | -0.025496 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.031293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.198491
Printed all double excitations greater than 0.024519
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.5607 %
Double Excitation Contribution (+/-): 2.9864 % / 9.4529 %
||T1||/||T2|| : 2.6531
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 | | 0.850924 |
| 2 1 | 2 2 | 7 | | -0.221711 |
| 2 1 | 2 3 | 12 | | -0.307537 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | -0.144510 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.161268 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.201888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.187148
Printed all double excitations greater than 0.070539
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= 0.516076
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136392 3.711424
2 0.516079 14.043220
Converged root to diff. -0.000003 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -123.868440681219951
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4257 %
Double Excitation Contribution (+/-): 0.0761 % / 0.4982 %
||T1||/||T2|| : 13.1577
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 | | 0.959583 |
| 2 1 | 2 3 | 12 | | -0.264699 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.023569 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.026805 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.021080 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.016481 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.018972 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9966
Printed all single excitations greater than 0.199425
Printed all double excitations greater than 0.015157
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4970 %
Double Excitation Contribution (+/-): 0.2633 % / 1.2397 %
||T1||/||T2|| : 8.0954
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 | | 0.344666 |
| 2 1 | 1 3 | 11 | | 0.242454 |
| 2 1 | 2 3 | 12 | | 0.892002 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 7 5 1 2 | 22 16 | (+) 442 | -0.025217 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.027318 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.040484 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.037517 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | 0.032778 |
| 1 1 2 1 | 7 7 1 2 | 22 18 | (-) 498 | -0.025496 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.031293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.198491
Printed all double excitations greater than 0.024519
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.136392
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136938 3.726285
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.136938
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136938 3.726272
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 -124.247581552147267
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4384 %
Double Excitation Contribution (+/-): 0.0740 % / 0.4876 %
||T1||/||T2|| : 13.3061
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 | | 0.959372 |
| 2 1 | 2 3 | 12 | | -0.265629 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.023361 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.026720 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.020986 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.015880 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.018334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9966
Printed all single excitations greater than 0.199438
Printed all double excitations greater than 0.014988
*******************************************************************************
--------------------------
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= 0.560467
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2443564727 6.6492778621
2 0.5214480599 14.1893235030
3 0.5514712508 15.0062960869
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.140163055454749
@@ 3 2 -123.863071468244868
@@ 3 3 -123.833048277303789
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5095 %
Double Excitation Contribution : 5.4905 %
||T1||/||T2|| : 4.1489
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 | | 0.950411 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.103531 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.050131 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.096150 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.063891 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.060664 |
| 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.063891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.194432
Printed all double excitations greater than 0.046863
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1893 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.1725 %
Double Excitation Contribution : 15.8275 %
||T1||/||T2|| : 2.3061
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 | | -0.339862 |
| 3 1 | 2 3 | 12 | | 0.831116 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.281999 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.082109 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.152578 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.084331 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.183491
Printed all double excitations greater than 0.079568
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0063 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.1382 %
Double Excitation Contribution : 19.8618 %
||T1||/||T2|| : 2.0087
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 | | 0.774624 |
| 3 1 | 2 3 | 12 | | 0.385510 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.089234 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.118682 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.114943 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.129384 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.238428 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.134836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9358
Printed all single excitations greater than 0.179040
Printed all double excitations greater than 0.089133
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= 0.551471
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244381 6.649940
2 0.521484 14.190290
3 0.551530 15.007897
Converged root to diff. -0.000059 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -123.832989442593686
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6499 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5108 %
Double Excitation Contribution : 5.4892 %
||T1||/||T2|| : 4.1494
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 | | 0.950410 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.103529 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.050130 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.096153 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.063893 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.060664 |
| 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.063893 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.194433
Printed all double excitations greater than 0.046858
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.1981 %
Double Excitation Contribution : 15.8019 %
||T1||/||T2|| : 2.3083
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 | | -0.339350 |
| 3 1 | 2 3 | 12 | | 0.831461 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.282093 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.081798 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.152080 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.084400 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.183519
Printed all double excitations greater than 0.079503
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.1923 %
Double Excitation Contribution : 19.8077 %
||T1||/||T2|| : 2.0121
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 | | 0.775323 |
| 3 1 | 2 3 | 12 | | 0.384729 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.089183 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.118606 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.114629 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.129054 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.237972 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.134606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9358
Printed all single excitations greater than 0.179100
Printed all double excitations greater than 0.089012
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= 0.521484
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244467 6.652277
2 0.521596 14.193362
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= 0.521596
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244466 6.652269
2 0.521596 14.193352
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 -123.862923441163716
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5194 %
Double Excitation Contribution : 5.4806 %
||T1||/||T2|| : 4.1528
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 | | 0.950429 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.103448 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.050091 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.096123 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.063888 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.060661 |
| 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.063888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.194442
Printed all double excitations greater than 0.046821
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.2996 %
Double Excitation Contribution : 15.7004 %
||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 | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | -0.338332 |
| 3 1 | 2 3 | 12 | | 0.832418 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.282336 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.080787 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.150351 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.084250 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.183630
Printed all double excitations greater than 0.079247
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.244466
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.245152 6.670925
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.245152
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.245151 6.670888
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 -124.139368894605056
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5822 %
Double Excitation Contribution : 5.4178 %
||T1||/||T2|| : 4.1782
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.950550 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.102810 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.049932 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.095927 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.063885 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.060615 |
| 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.063885 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.194507
Printed all double excitations greater than 0.046553
*******************************************************************************
--------------------------
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= 0.532121
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1363700020 3.7108165202
2 0.5160637211 14.0428081924
3 0.5215193028 14.1912621212
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.248149526088341
@@ 3 2 -123.868455807002832
@@ 3 3 -123.863000225333806
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4255 %
Double Excitation Contribution (+/-): 0.0761 % / 0.4984 %
||T1||/||T2|| : 13.1551
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 | | 0.959591 |
| 3 1 | 2 3 | 12 | | -0.264666 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.023567 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.026804 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.021077 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.016499 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.018991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9966
Printed all single excitations greater than 0.199425
Printed all double excitations greater than 0.015160
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4884 %
Double Excitation Contribution (+/-): 0.2652 % / 1.2464 %
||T1||/||T2|| : 8.0718
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 | | 0.345651 |
| 3 1 | 1 3 | 11 | | 0.242427 |
| 3 1 | 2 3 | 12 | | 0.891549 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 5 5 1 2 | 22 16 | (+) 442 | -0.025277 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | -0.027472 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | 0.040500 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.037467 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | 0.032764 |
| 1 1 3 1 | 5 7 1 2 | 22 18 | (-) 498 | -0.025482 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.031883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.198483
Printed all double excitations greater than 0.024590
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.3065 %
Double Excitation Contribution (+/-): 3.0519 % / 9.6416 %
||T1||/||T2|| : 2.6226
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 | | 0.850046 |
| 3 1 | 2 2 | 7 | | -0.221491 |
| 3 1 | 2 3 | 12 | | -0.306141 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.162964 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | 0.146468 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.204541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.186876
Printed all double excitations greater than 0.071256
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= 0.521519
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136386 3.711247
2 0.516076 14.043135
3 0.521668 14.195303
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= 0.521668
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136386 3.711242
2 0.516076 14.043132
3 0.521668 14.195301
Converged root to diff. 0.000000 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -123.862851817135279
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4257 %
Double Excitation Contribution (+/-): 0.0761 % / 0.4982 %
||T1||/||T2|| : 13.1576
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 | | 0.959585 |
| 3 1 | 2 3 | 12 | | -0.264691 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.023569 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.026805 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.021080 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.016481 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.018972 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9966
Printed all single excitations greater than 0.199425
Printed all double excitations greater than 0.015157
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4970 %
Double Excitation Contribution (+/-): 0.2633 % / 1.2397 %
||T1||/||T2|| : 8.0954
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 | | 0.344666 |
| 3 1 | 1 3 | 11 | | 0.242445 |
| 3 1 | 2 3 | 12 | | 0.892005 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 5 5 1 2 | 22 16 | (+) 442 | -0.025217 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | -0.027318 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | 0.040484 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.037517 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | 0.032778 |
| 1 1 3 1 | 5 7 1 2 | 22 18 | (-) 498 | -0.025496 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.031293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.198491
Printed all double excitations greater than 0.024519
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.5607 %
Double Excitation Contribution (+/-): 2.9864 % / 9.4529 %
||T1||/||T2|| : 2.6531
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 | | 0.850924 |
| 3 1 | 2 2 | 7 | | -0.221711 |
| 3 1 | 2 3 | 12 | | -0.307537 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.161268 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | 0.144510 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.201888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.187148
Printed all double excitations greater than 0.070539
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= 0.516076
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136392 3.711424
2 0.516079 14.043220
Converged root to diff. -0.000003 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -123.868440681219965
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4257 %
Double Excitation Contribution (+/-): 0.0761 % / 0.4982 %
||T1||/||T2|| : 13.1577
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 | | 0.959583 |
| 3 1 | 2 3 | 12 | | -0.264699 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.023569 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.026805 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.021080 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.016481 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.018972 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9966
Printed all single excitations greater than 0.199425
Printed all double excitations greater than 0.015157
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4970 %
Double Excitation Contribution (+/-): 0.2633 % / 1.2397 %
||T1||/||T2|| : 8.0954
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 | | 0.344666 |
| 3 1 | 1 3 | 11 | | 0.242454 |
| 3 1 | 2 3 | 12 | | 0.892002 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 5 5 1 2 | 22 16 | (+) 442 | -0.025217 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | -0.027318 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | 0.040484 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.037517 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | 0.032778 |
| 1 1 3 1 | 5 7 1 2 | 22 18 | (-) 498 | -0.025496 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.031293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.198491
Printed all double excitations greater than 0.024519
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.136392
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136938 3.726285
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.136938
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136938 3.726272
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 -124.247581552147281
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4384 %
Double Excitation Contribution (+/-): 0.0740 % / 0.4876 %
||T1||/||T2|| : 13.3061
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 | | 0.959372 |
| 3 1 | 2 3 | 12 | | -0.265629 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.023361 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.026720 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.020986 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.015880 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.018334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9966
Printed all single excitations greater than 0.199438
Printed all double excitations greater than 0.014988
*******************************************************************************
--------------------------
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= 0.478656
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4119503024 11.2097379532
2 0.4434027663 12.0656030324
3 0.4618773595 12.5683222860
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.972569225757482
@@ 4 2 -123.941116761870475
@@ 4 3 -123.922642168672169
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.0360 %
Double Excitation Contribution : 65.9640 %
||T1||/||T2|| : 0.7183
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 | | 0.388996 |
| 3 2 | 1 1 | 7 | | 0.388996 |
| 4 1 | 1 3 | 5 | | 0.144090 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.730607 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.202514 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.202514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.116681
Printed all double excitations greater than 0.162436
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0296 %
Double Excitation Contribution : 8.9704 %
||T1||/||T2|| : 3.1856
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 | | 0.655890 |
| 3 2 | 1 1 | 7 | | -0.655890 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.090432 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | -0.064308 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.090432 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.090432 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | 0.064308 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.090432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9494
Printed all single excitations greater than 0.190819
Printed all double excitations greater than 0.059901
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 58.5330 %
Double Excitation Contribution : 41.4670 %
||T1||/||T2|| : 1.1881
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 | | 0.520566 |
| 3 2 | 1 1 | 7 | | 0.520566 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.544762 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.148152 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.148152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9395
Printed all single excitations greater than 0.153014
Printed all double excitations greater than 0.128790
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= 0.461877
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.412088 11.213492
2 0.443436 12.066512
3 0.461962 12.570628
Converged root to diff. -0.000085 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -123.922557431178987
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.1624 %
Double Excitation Contribution : 65.8376 %
||T1||/||T2|| : 0.7203
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 | | 0.389777 |
| 3 2 | 1 1 | 7 | | 0.389777 |
| 4 1 | 1 3 | 5 | | 0.144020 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.729826 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.202372 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.202372 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.116897
Printed all double excitations greater than 0.162281
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0552 %
Double Excitation Contribution : 8.9448 %
||T1||/||T2|| : 3.1906
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 | | 0.655988 |
| 3 2 | 1 1 | 7 | | -0.655988 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.090208 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | -0.064215 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.090208 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.090208 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | 0.064215 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.090208 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9494
Printed all single excitations greater than 0.190846
Printed all double excitations greater than 0.059816
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 58.4269 %
Double Excitation Contribution : 41.5731 %
||T1||/||T2|| : 1.1855
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 | | 0.520061 |
| 3 2 | 1 1 | 7 | | 0.520061 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.545833 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.148512 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.148512 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9397
Printed all single excitations greater than 0.152875
Printed all double excitations greater than 0.128954
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= 0.443436
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.412237 11.217541
2 0.443474 12.067535
Converged root to diff. -0.000038 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -123.941045762070203
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.2857 %
Double Excitation Contribution : 65.7143 %
||T1||/||T2|| : 0.7223
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 | | 0.390541 |
| 3 2 | 1 1 | 7 | | 0.390541 |
| 4 1 | 1 3 | 5 | | 0.143963 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.729086 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.202229 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.202229 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.117108
Printed all double excitations greater than 0.162129
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0840 %
Double Excitation Contribution : 8.9160 %
||T1||/||T2|| : 3.1962
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 | | 0.656100 |
| 3 2 | 1 1 | 7 | | -0.656100 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.089967 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | -0.064084 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.089967 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.089967 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | 0.064084 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.089967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9495
Printed all single excitations greater than 0.190876
Printed all double excitations greater than 0.059719
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.412237
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.412484 11.224262
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.412484
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.412482 11.224211
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -123.972037334215159
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.5279 %
Double Excitation Contribution : 65.4721 %
||T1||/||T2|| : 0.7262
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 | | 0.392038 |
| 3 2 | 1 1 | 7 | | 0.392038 |
| 4 1 | 1 3 | 5 | | 0.143811 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.727601 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.201928 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.201928 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.117521
Printed all double excitations greater than 0.161830
*******************************************************************************
--------------------------
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= 0.464971
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3928967733 10.6912650543
2 0.4309883733 11.7277902167
3 0.4524134233 12.3107954829
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.991622754784146
@@ 4 2 -123.953531154799180
@@ 4 3 -123.932106104838795
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 42.8961 %
Double Excitation Contribution (+/-): 1.5427 % / 55.5611 %
||T1||/||T2|| : 0.8667
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 | | -0.450758 |
| 3 2 | 1 1 | 7 | | 0.450758 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.674115 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.195880 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.195880 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.130990
Printed all double excitations greater than 0.151134
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1842 %
Double Excitation Contribution (+/-): 0.6417 % / 2.1741 %
||T1||/||T2|| : 5.8749
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 | | 0.676010 |
| 3 2 | 1 1 | 7 | | 0.676010 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.044435 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.034062 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.037845 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.037845 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | 0.034062 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.044435 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.197164
Printed all double excitations greater than 0.033561
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7452 %
Double Excitation Contribution (+/-): 0.7164 % / 7.5384 %
||T1||/||T2|| : 3.3338
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 | | -0.658371 |
| 3 2 | 1 1 | 7 | | 0.658371 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.201069 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.057999 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.057999 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9561
Printed all single excitations greater than 0.191567
Printed all double excitations greater than 0.057462
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= 0.452413
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.393033 10.694972
2 0.431006 11.728258
3 0.452463 12.312152
Converged root to diff. -0.000050 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -123.932056244146892
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 43.0209 %
Double Excitation Contribution (+/-): 1.5378 % / 55.4412 %
||T1||/||T2|| : 0.8689
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 | | -0.451414 |
| 3 2 | 1 1 | 7 | | 0.451414 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.673372 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.195710 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.195710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.131181
Printed all double excitations greater than 0.150969
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7283 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1895 %
Double Excitation Contribution (+/-): 0.6406 % / 2.1699 %
||T1||/||T2|| : 5.8805
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 | | 0.676030 |
| 3 2 | 1 1 | 7 | | 0.676030 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.044356 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.034031 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.037773 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.037773 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | 0.034031 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.044356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.197169
Printed all double excitations greater than 0.033529
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3122 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7293 %
Double Excitation Contribution (+/-): 0.7156 % / 7.5552 %
||T1||/||T2|| : 3.3303
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 | | -0.658316 |
| 3 2 | 1 1 | 7 | | 0.658316 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.201516 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.058146 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.058146 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9561
Printed all single excitations greater than 0.191551
Printed all double excitations greater than 0.057518
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= 0.431006
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.393262 10.701210
2 0.431022 11.728699
Converged root to diff. -0.000016 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -123.953497760417733
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 43.2255 %
Double Excitation Contribution (+/-): 1.5282 % / 55.2463 %
||T1||/||T2|| : 0.8726
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 | | -0.452486 |
| 3 2 | 1 1 | 7 | | 0.452486 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.672189 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.195419 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.195419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.131492
Printed all double excitations greater than 0.150698
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7287 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2002 %
Double Excitation Contribution (+/-): 0.6388 % / 2.1610 %
||T1||/||T2|| : 5.8921
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 | | 0.676077 |
| 3 2 | 1 1 | 7 | | 0.676077 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.044193 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.033950 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.037611 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.037611 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | 0.033950 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.044193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.197180
Printed all double excitations greater than 0.033465
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.393262
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.393656 10.711934
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.393656
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.393654 10.711884
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -123.990865037243864
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 43.5842 %
Double Excitation Contribution (+/-): 1.5128 % / 54.9029 %
||T1||/||T2|| : 0.8790
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 | | -0.454360 |
| 3 2 | 1 1 | 7 | | 0.454360 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.670084 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.194907 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.194907 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.132037
Printed all double excitations greater than 0.150221
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -124.1083821692
Total MP2 energy: -124.3618825935
Total CC2 energy: -124.3670144080
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3946238 | 10.73826 | 86609.910 | 97.32 |
| ^1A1 | 2 | 0.4388098 | 11.94062 | 96307.625 | 95.13 |
| ^1A1 | 3 | 0.4920914 | 13.39049 | 108001.576 | 93.10 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3460882 | 9.41754 | 75957.579 | 99.49 |
| ^3A1 | 2 | 0.4110277 | 11.18463 | 90210.161 | 98.37 |
| ^3A1 | 3 | 0.4259578 | 11.59090 | 93486.937 | 98.21 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2468395 | 6.71684 | 54175.012 | 97.52 |
| ^1B1 | 2 | 0.5360947 | 14.58788 | 117659.192 | 96.28 |
| ^1B1 | 3 | 0.5546373 | 15.09245 | 121728.806 | 94.95 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1290063 | 3.51044 | 28313.617 | 99.73 |
| ^3B1 | 2 | 0.5113785 | 13.91532 | 112234.599 | 99.27 |
| ^3B1 | 3 | 0.5263022 | 14.32141 | 115509.981 | 98.46 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2468395 | 6.71684 | 54175.012 | 97.52 |
| ^1B2 | 2 | 0.5360947 | 14.58788 | 117659.192 | 96.28 |
| ^1B2 | 3 | 0.5546373 | 15.09245 | 121728.806 | 94.95 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1290063 | 3.51044 | 28313.617 | 99.73 |
| ^3B2 | 2 | 0.5113785 | 13.91532 | 112234.599 | 99.27 |
| ^3B2 | 3 | 0.5263022 | 14.32141 | 115509.981 | 98.46 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4385745 | 11.93422 | 96255.986 | 94.30 |
| ^1A2 | 2 | 0.4388111 | 11.94066 | 96307.895 | 93.66 |
| ^1A2 | 3 | 0.7979254 | 21.71265 | 175124.380 | 92.83 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4259623 | 11.59102 | 93487.910 | 98.21 |
| ^3A2 | 2 | 0.4370995 | 11.89408 | 95932.258 | 97.98 |
| ^3A2 | 3 | 0.7983366 | 21.72384 | 175214.619 | 97.54 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -123.9723906167
2 ^1A1 -123.9282045753
3 ^1A1 -123.8749230155
1 ^3A1 -124.0209262117
2 ^3A1 -123.9559866664
3 ^3A1 -123.9410565767
1 ^1B1 -124.1201748893
2 ^1B1 -123.8309196773
3 ^1B1 -123.8123771532
1 ^3B1 -124.2380080757
2 ^3B1 -123.8556359412
3 ^3B1 -123.8407122059
1 ^1B2 -124.1201748893
2 ^1B2 -123.8309196773
3 ^1B2 -123.8123771532
1 ^3B2 -124.2380080757
2 ^3B2 -123.8556359412
3 ^3B2 -123.8407122059
1 ^1A2 -123.9284398622
2 ^1A2 -123.9282033457
3 ^1A2 -123.5690890123
1 ^3A2 -123.9410521448
2 ^3A2 -123.9299148741
3 ^3A2 -123.5686778549
Total SCF energy: -124.1083821692
Total RSTAR energy: -124.3670144080
Total CCSD energy: -124.3774120799
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3982937 | 10.83812 | 87415.352 | 94.95 |
| ^1A1 | 2 | 0.4261953 | 11.59736 | 93539.053 | 69.86 |
| ^1A1 | 3 | 0.4786560 | 13.02489 | 105052.840 | 49.20 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3530731 | 9.60761 | 77490.584 | 99.07 |
| ^3A1 | 2 | 0.4140649 | 11.26728 | 90876.749 | 98.23 |
| ^3A1 | 3 | 0.4310427 | 11.72927 | 94602.927 | 98.11 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2472623 | 6.72835 | 54267.811 | 95.10 |
| ^1B1 | 2 | 0.5266611 | 14.33118 | 115588.751 | 88.23 |
| ^1B1 | 3 | 0.5604670 | 15.25108 | 123008.280 | 90.40 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1370487 | 3.72928 | 30078.708 | 99.52 |
| ^3B1 | 2 | 0.5186479 | 14.11313 | 113830.056 | 99.00 |
| ^3B1 | 3 | 0.5321208 | 14.47974 | 116787.021 | 97.83 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2472623 | 6.72835 | 54267.811 | 95.10 |
| ^1B2 | 2 | 0.5266611 | 14.33118 | 115588.751 | 88.23 |
| ^1B2 | 3 | 0.5604670 | 15.25108 | 123008.280 | 90.40 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1370487 | 3.72928 | 30078.708 | 99.52 |
| ^3B2 | 2 | 0.5186479 | 14.11313 | 113830.056 | 99.00 |
| ^3B2 | 3 | 0.5321208 | 14.47974 | 116787.021 | 97.83 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4261954 | 11.59737 | 93539.084 | 58.21 |
| ^1A2 | 2 | 0.4451948 | 12.11437 | 97708.974 | 94.02 |
| ^1A2 | 3 | 0.4786558 | 13.02489 | 105052.811 | 36.20 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4150541 | 11.29420 | 91093.850 | 72.47 |
| ^3A2 | 2 | 0.4310409 | 11.72922 | 94602.537 | 98.11 |
| ^3A2 | 3 | 0.4649714 | 12.65251 | 102049.422 | 81.65 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -123.9791184268
2 ^1A1 -123.9512167892
3 ^1A1 -123.8987561154
1 ^3A1 -124.0243389969
2 ^3A1 -123.9633471428
3 ^3A1 -123.9463694243
1 ^1B1 -124.1301497358
2 ^1B1 -123.8507509730
3 ^1B1 -123.8169451112
1 ^3B1 -124.2403634004
2 ^3B1 -123.8587641789
3 ^3B1 -123.8452912519
1 ^1B2 -124.1301497358
2 ^1B2 -123.8507509730
3 ^1B2 -123.8169451112
1 ^3B2 -124.2403634004
2 ^3B2 -123.8587641789
3 ^3B2 -123.8452912519
1 ^1A2 -123.9512166503
2 ^1A2 -123.9322172352
3 ^1A2 -123.8987562509
1 ^3A2 -123.9623579564
2 ^3A2 -123.9463712025
3 ^3A2 -123.9124406966
Total SCF energy: -124.1083821692
Total RSTAR energy: -124.3774120799
Total CC3 energy: -124.3845195281
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3909727 | 10.63891 | 85808.589 | 93.79 |
| ^1A1 | 2 | 0.4124821 | 11.22421 | 90529.359 | 47.45 |
| ^1A1 | 3 | 0.4619651 | 12.57071 | 101389.610 | 69.64 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3464657 | 9.42781 | 76040.422 | 98.84 |
| ^3A1 | 2 | 0.4154504 | 11.30498 | 91180.821 | 97.42 |
| ^3A1 | 3 | 0.4310293 | 11.72890 | 94600.000 | 97.20 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2451506 | 6.67089 | 53804.344 | 94.58 |
| ^1B1 | 2 | 0.5215961 | 14.19335 | 114477.108 | 84.30 |
| ^1B1 | 3 | 0.5515301 | 15.00790 | 121046.861 | 80.19 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1369380 | 3.72627 | 30054.412 | 99.44 |
| ^3B1 | 2 | 0.5160788 | 14.04322 | 113266.214 | 98.50 |
| ^3B1 | 3 | 0.5216677 | 14.19530 | 114492.828 | 87.56 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2451506 | 6.67089 | 53804.344 | 94.58 |
| ^1B2 | 2 | 0.5215961 | 14.19335 | 114477.108 | 84.30 |
| ^1B2 | 3 | 0.5515301 | 15.00790 | 121046.861 | 80.19 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1369380 | 3.72627 | 30054.412 | 99.44 |
| ^3B2 | 2 | 0.5160788 | 14.04322 | 113266.214 | 98.50 |
| ^3B2 | 3 | 0.5216677 | 14.19530 | 114492.828 | 87.56 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4124822 | 11.22421 | 90529.377 | 34.53 |
| ^1A2 | 2 | 0.4434738 | 12.06754 | 97331.240 | 91.08 |
| ^1A2 | 3 | 0.4619621 | 12.57063 | 101388.960 | 58.43 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3936545 | 10.71188 | 86397.173 | 43.58 |
| ^3A2 | 2 | 0.4310218 | 11.72870 | 94598.343 | 97.20 |
| ^3A2 | 3 | 0.4524633 | 12.31215 | 99304.212 | 91.73 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -123.9935468245
2 ^1A1 -123.9720374151
3 ^1A1 -123.9225544699
1 ^3A1 -124.0380538700
2 ^3A1 -123.9690691372
3 ^3A1 -123.9534902111
1 ^1B1 -124.1393688946
2 ^1B1 -123.8629234412
3 ^1B1 -123.8329894426
1 ^3B1 -124.2475815521
2 ^3B1 -123.8684406812
3 ^3B1 -123.8628518171
1 ^1B2 -124.1393688946
2 ^1B2 -123.8629234412
3 ^1B2 -123.8329894426
1 ^3B2 -124.2475815521
2 ^3B2 -123.8684406812
3 ^3B2 -123.8628518171
1 ^1A2 -123.9720373342
2 ^1A2 -123.9410457621
3 ^1A2 -123.9225574312
1 ^3A2 -123.9908650372
2 ^3A2 -123.9534977604
3 ^3A2 -123.9320562441
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 851.905 127.073
Date and time (Linux) : Wed Oct 9 15:40:38 2019
Host name : nazare079.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 14 minutes 12 seconds
Total wall time used in DALTON: 2 minutes 7 seconds
Date and time (Linux) : Wed Oct 9 15:40:38 2019
Host name : nazare079.cluster
Reference in New Issue Copy Permalink