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Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 15:35:17 2019
Host name : nazare064.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/BF/DZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=5.0 Atoms=1
B 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 1.000
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 5.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 5 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
Atomic type no. 2
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
9 : 0.00000000 0.00000000 0.36688257 Isotope 1
5 : 0.00000000 0.00000000 -0.63311743 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
B 11.009305
F 18.998403
Total mass: 30.007708 amu
Natural abundance: 80.100 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVDZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
B 1 5.0000 27 15 [9s4p1d|3s2p1d]
F 1 9.0000 27 15 [9s4p1d|3s2p1d]
----------------------------------------------------------------------
total: 2 14.0000 54 30
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
B : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.6331174310
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.3668825690
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 B z 3
2 F z 6
Symmetry B1 ( 2)
3 B x 1
4 F x 4
Symmetry B2 ( 3)
5 B y 2
6 F y 5
Interatomic separations (in Angstrom):
--------------------------------------
B F
------ ------
B : 0.000000
F : 0.529177 0.000000
Max interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr)
between atoms 2 and 1, "F " and "B ".
Min YX interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F B 0.529177
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 1.951850 0.000000 1.000000 0.000000
IC 1.951850 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 258923.08 MHz ( 8.636744 cm-1)
@ Nuclear repulsion energy : 45.000000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 16 6 6 2
Symmetry A1 ( 1)
1 B s 1
2 B s 2
3 B s 3
4 B pz 6
5 B pz 9
6 B dxx 10
7 B dyy 13
8 B dzz 15
9 F s 16
10 F s 17
11 F s 18
12 F pz 21
13 F pz 24
14 F dxx 25
15 F dyy 28
16 F dzz 30
Symmetry B1 ( 2)
17 B px 4
18 B px 7
19 B dxz 12
20 F px 19
21 F px 22
22 F dxz 27
Symmetry B2 ( 3)
23 B py 5
24 B py 8
25 B dyz 14
26 F py 20
27 F py 23
28 F dyz 29
Symmetry A2 ( 4)
29 B dxy 11
30 F dxy 26
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z 0.13635597 0.34658227 1.15607402
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
-26.415269 -7.997135 -1.717838 -0.695650 -0.260356
-0.098853
Huckel EWMO eigenvalues for symmetry : 2
-0.878475 -0.161425
Huckel EWMO eigenvalues for symmetry : 3
-0.878475 -0.161425
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 15:35:17 2019
Host name : nazare064.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 -117.775504924 7.25D+00 -1.18D+02 5 1 1 0
Virial theorem: -V/T = 1.896944
@ MULPOP B -0.43; F 0.43;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -119.282786213 2.05D+00 -1.51D+00 5 1 1 0
Virial theorem: -V/T = 1.860831
@ MULPOP B -1.06; F 1.06;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -119.411096847 5.10D-01 -1.28D-01 5 1 1 0
Virial theorem: -V/T = 1.890880
@ MULPOP B -1.58; F 1.58;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -119.422909347 8.40D-02 -1.18D-02 5 1 1 0
Virial theorem: -V/T = 1.886690
@ MULPOP B -1.55; F 1.55;
-----------------------------------------------------------------------------
@ 5 -119.423570387 1.40D-02 -6.61D-04 5 1 1 0
Virial theorem: -V/T = 1.886544
@ MULPOP B -1.57; F 1.57;
-----------------------------------------------------------------------------
@ 6 -119.423601193 3.21D-03 -3.08D-05 5 1 1 0
Virial theorem: -V/T = 1.886517
@ MULPOP B -1.57; F 1.57;
-----------------------------------------------------------------------------
@ 7 -119.423603045 7.45D-04 -1.85D-06 5 1 1 0
Virial theorem: -V/T = 1.886533
@ MULPOP B -1.57; F 1.57;
-----------------------------------------------------------------------------
@ 8 -119.423603188 9.48D-05 -1.43D-07 5 1 1 0
Virial theorem: -V/T = 1.886529
@ MULPOP B -1.57; F 1.57;
-----------------------------------------------------------------------------
@ 9 -119.423603189 1.12D-05 -9.14D-10 5 1 1 0
Virial theorem: -V/T = 1.886529
@ MULPOP B -1.57; F 1.57;
-----------------------------------------------------------------------------
@ 10 -119.423603189 1.33D-06 -1.75D-11 5 1 1 0
Virial theorem: -V/T = 1.886529
@ MULPOP B -1.57; F 1.57;
-----------------------------------------------------------------------------
@ 11 -119.423603189 2.69D-07 -2.27D-13 5 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -119.423603189178 2.69D-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 -26.73166956 -8.29362583 -1.79181334 -0.73048522 -0.33738970
0.21414300 0.41986430 0.87830125 1.04957653 1.51846010
1.64029679 2.74483228 3.80752799 4.81798991 8.12759783
9.03487744
2 B1 -1.32113637 0.19673062 0.73512896 1.21038066 1.78468463
4.69633225
3 B2 -1.32113637 0.19673062 0.73512896 1.21038066 1.78468463
4.69633225
4 A2 0.87830125 3.80752799
E(LUMO) : 0.19673062 au (symmetry 2)
- E(HOMO) : -0.33738970 au (symmetry 1)
------------------------------------------
gap : 0.53412032 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.033 0.008
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -119.423603189178
@ Nuclear repulsion: 45.000000000000
@ Electronic energy: -164.423603189178
@ Final gradient norm: 0.000000269475
Date and time (Linux) : Wed Oct 9 15:35:17 2019
Host name : nazare064.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 0.0038 1.0430 -0.0133 -0.0876 0.0598 0.0424 0.0377
2 B :s 0.0115 0.3166 1.0789 -1.6945 -0.4327 0.1661 -0.2783
3 B :s -0.0100 -0.2068 -0.6252 1.1306 -0.4228 -1.3238 1.8484
4 B :pz 0.0013 0.1375 0.6383 -1.4042 0.5317 -0.3851 0.8941
5 B :pz -0.0010 -0.0705 -0.3239 0.7339 -0.0727 -0.8438 -1.1949
6 B :dxx 0.0013 0.0025 -0.0196 -0.0003 -0.0008 0.1081 -0.2547
7 B :dyy 0.0013 0.0025 -0.0196 -0.0003 -0.0008 0.1081 -0.2547
8 B :dzz 0.0008 0.0188 0.0460 -0.1129 0.0533 0.0024 -0.2923
9 F :s 1.0031 -0.0312 0.0008 0.0011 0.0181 0.0170 -0.0289
10 F :s 0.0192 0.1434 1.0538 -0.2121 0.2743 0.2463 0.0324
11 F :s -0.0180 -0.2840 -0.7549 1.4335 -0.1890 0.7551 -0.5139
12 F :pz -0.0123 -0.1252 0.0051 1.1376 0.0158 0.1597 -0.0258
13 F :pz 0.0113 0.1087 0.0898 -0.2692 0.1262 0.1574 0.5810
14 F :dxx -0.0019 -0.0096 0.0068 -0.0019 -0.0103 -0.0094 -0.0058
15 F :dyy -0.0019 -0.0096 0.0068 -0.0019 -0.0103 -0.0094 -0.0058
16 F :dzz 0.0001 0.0122 0.0048 -0.0039 0.0185 -0.0015 -0.0057
Orbital 8 9 10 11 12 13 14
1 B :s -0.0000 -0.2278 -0.4178 0.9876 1.3820 -0.0000 -1.3928
2 B :s -0.0000 -1.5838 -1.1814 5.1430 5.8334 -0.0000 -6.5107
3 B :s -0.0000 0.4169 2.2714 -2.2911 -4.0046 0.0000 3.3613
4 B :pz 0.0000 -0.5096 0.3011 -1.3768 -1.5116 -0.0000 -4.3019
5 B :pz -0.0000 -0.1707 0.2213 0.1089 0.7525 0.0000 2.0028
6 B :dxx 0.4912 0.4629 -0.4676 -0.4709 0.4274 -0.1747 0.4672
7 B :dyy -0.4912 0.4629 -0.4676 -0.4709 0.4274 0.1747 0.4672
8 B :dzz 0.0000 -0.6398 -0.3325 -1.3054 -0.6256 -0.0000 -0.4452
9 F :s 0.0000 0.0002 0.0382 -0.0804 1.0685 -0.0000 0.6977
10 F :s 0.0000 -0.3032 0.4390 -0.4160 3.9219 -0.0000 2.4295
11 F :s -0.0000 1.5702 -0.3387 0.8470 -5.9453 0.0000 1.7300
12 F :pz -0.0000 0.4132 1.1327 -0.5429 -0.6529 0.0000 -0.5819
13 F :pz 0.0000 0.1876 -1.9091 2.3911 2.8216 -0.0000 1.0184
14 F :dxx 0.0283 0.0106 0.0690 -0.0299 0.0053 0.5206 0.3002
15 F :dyy -0.0283 0.0106 0.0690 -0.0299 0.0053 -0.5206 0.3002
16 F :dzz -0.0000 0.0001 -0.0338 0.0137 0.3858 0.0000 -0.6320
Orbital 15
1 B :s 1.0969
2 B :s 4.1920
3 B :s -2.5668
4 B :pz -0.0818
5 B :pz 0.1707
6 B :dxx 0.1760
7 B :dyy 0.1760
8 B :dzz -0.1560
9 F :s -0.1364
10 F :s -2.7699
11 F :s -2.3761
12 F :pz -0.3316
13 F :pz 1.4287
14 F :dxx 0.9487
15 F :dyy 0.9487
16 F :dzz 0.9407
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 B :px 0.6377 -0.0450 1.4423 -1.5818 3.1161 3.6686
2 B :px -0.3123 -1.0979 -1.0725 0.0917 -1.3871 -1.6357
3 B :dxz 0.1391 -0.0587 -0.5981 -0.7474 1.6620 1.1323
4 F :px 1.0186 0.2648 -0.3245 -0.8653 -1.0613 -0.2966
5 F :px -0.4872 0.1647 -0.0551 2.8582 -1.5187 -2.2879
6 F :dxz -0.0775 -0.0214 -0.0297 0.0389 -0.0670 1.3059
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 B :py 0.6377 -0.0450 1.4423 -1.5818 3.1161 3.6686
2 B :py -0.3123 -1.0979 -1.0725 0.0917 -1.3871 -1.6357
3 B :dyz 0.1391 -0.0587 -0.5981 -0.7474 1.6620 1.1323
4 F :py 1.0186 0.2648 -0.3245 -0.8653 -1.0613 -0.2966
5 F :py -0.4872 0.1647 -0.0551 2.8582 -1.5187 -2.2879
6 F :dyz -0.0775 -0.0214 -0.0297 0.0389 -0.0670 1.3059
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2
1 B :dxy -0.9825 -0.3495
2 F :dxy -0.0566 1.0412
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 15:35:17 2019
Host name : nazare064.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.7317
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -8.2936
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 : -119.6298948064014382
Iter. 1: Coupled cluster CC2 energy : -119.6298113967319665
Iter. 2: Coupled cluster CC2 energy : -119.6309530137706076
Iter. 3: Coupled cluster CC2 energy : -119.6310901445833110
Iter. 4: Coupled cluster CC2 energy : -119.6310630844788960
Iter. 5: Coupled cluster CC2 energy : -119.6310630528500383
Iter. 6: Coupled cluster CC2 energy : -119.6310644475006484
Iter. 7: Coupled cluster CC2 energy : -119.6310646162336013
Iter. 8: Coupled cluster CC2 energy : -119.6310645874156080
Iter. 9: Coupled cluster CC2 energy : -119.6310645885999122
CC2 energy converged to within 0.10D-07 is -119.631064588600
Final 2-norm of the CC vector function: 8.18763808D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -119.4236031892
Total MP2 energy: -119.6298948064
Total CC2 energy: -119.6310645886
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1937
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no. 12
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3154129505 8.5828229822
2 0.5052939799 13.7497486273
3 0.5501464915 14.9702475519
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -119.315651638050895
@@ 1 2 -119.125770608655259
@@ 1 3 -119.080918097103648
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1098 %
Double Excitation Contribution : 1.8902 %
||T1||/||T2|| : 7.2046
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 | | 0.986896 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 2 | 23 12 | 265 | 0.035511 |
| 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.051664 |
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.077617 |
| 1 1 1 1 | 4 1 3 3 | 26 23 | 348 | 0.031620 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | 0.028947 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | 0.028947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.198101
Printed all double excitations greater than 0.027497
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9196 %
Double Excitation Contribution : 2.0804 %
||T1||/||T2|| : 6.8605
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 12 | | -0.576912 |
| 1 1 | 2 3 | 24 | | 0.795700 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 12 12 | 78 | -0.039078 |
| 1 1 1 1 | 4 1 2 2 | 15 12 | 117 | -0.033807 |
| 1 1 1 1 | 2 1 3 2 | 24 12 | 288 | -0.034125 |
| 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | 0.050054 |
| 2 1 2 1 | 3 1 1 2 | 36 12 | 642 | 0.031042 |
| 3 1 3 1 | 3 1 1 2 | 41 12 | 832 | 0.031042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.197909
Printed all double excitations greater than 0.028847
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7086 %
Double Excitation Contribution : 3.2914 %
||T1||/||T2|| : 5.4205
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 12 | | 0.805196 |
| 1 1 | 2 3 | 24 | | 0.555219 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 12 12 | 78 | 0.056369 |
| 1 1 1 1 | 4 1 2 2 | 15 12 | 117 | 0.047755 |
| 1 1 1 1 | 5 1 2 2 | 16 12 | 132 | 0.039497 |
| 1 1 1 1 | 2 1 3 2 | 24 12 | 288 | 0.072330 |
| 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | 0.037307 |
| 2 1 2 1 | 3 1 1 2 | 36 12 | 642 | -0.043911 |
| 3 1 3 1 | 3 1 1 2 | 41 12 | 832 | -0.043911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.196681
Printed all double excitations greater than 0.036284
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3831
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no. 12
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2957583235 8.0479933746
2 0.4110008363 11.1839016662
3 0.5096146701 13.8673205863
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -119.335306265077975
@@ 1 2 -119.220063752335804
@@ 1 3 -119.121449918531098
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5997 %
Double Excitation Contribution (+/-): 0.0810 % / 0.3192 %
||T1||/||T2|| : 15.7747
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 | | 0.989109 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.031771 |
| 1 1 1 1 | 4 1 3 3 | 26 23 | (-) 348 | 0.020838 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | 0.014159 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | 0.014159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.199599
Printed all double excitations greater than 0.012653
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.8415 %
Double Excitation Contribution (+/-): 0.0289 % / 0.1297 %
||T1||/||T2|| : 25.0969
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 24 | | 0.991326 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.014567 |
| 1 1 1 1 | 6 2 3 3 | 28 24 | (-) 402 | -0.012752 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | -0.009876 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | -0.009876 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.199841
Printed all double excitations greater than 0.007963
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8673 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7592 %
Double Excitation Contribution (+/-): 0.4140 % / 0.8268 %
||T1||/||T2|| : 8.9215
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 12 | | 0.979704 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 15 12 | (-) 117 | 0.026323 |
| 1 1 1 1 | 5 1 2 2 | 16 12 | (-) 132 | 0.026910 |
| 1 1 1 1 | 2 1 3 2 | 24 12 | (+) 288 | 0.030439 |
| 1 1 1 1 | 2 1 3 2 | 24 12 | (-) 288 | 0.037647 |
| 2 1 2 1 | 3 1 1 2 | 36 12 | (+) 642 | -0.022750 |
| 2 1 2 1 | 3 1 1 2 | 36 12 | (-) 642 | -0.026095 |
| 3 1 3 1 | 3 1 1 2 | 41 12 | (+) 832 | -0.022750 |
| 3 1 3 1 | 3 1 1 2 | 41 12 | (-) 832 | -0.026095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.198755
Printed all double excitations greater than 0.022278
*******************************************************************************
--------------------------
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. 6
Start vector guessed from diagonal
... selected element no. 12
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3036293147 8.2621739404
2 0.5301320417 14.4256266678
3 0.7439159193 20.2429819008
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -119.327435273874912
@@ 2 2 -119.100932546931588
@@ 2 3 -118.887148669270900
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6856 %
Double Excitation Contribution : 2.3144 %
||T1||/||T2|| : 6.4967
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 | | 0.986955 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.061589 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.101151 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.044253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.197672
Printed all double excitations greater than 0.030426
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8119 %
Double Excitation Contribution : 4.1881 %
||T1||/||T2|| : 4.7830
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 | | 0.969905 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | 227 | 0.064248 |
| 2 1 1 1 | 1 9 2 1 | 6 9 | 230 | 0.055956 |
| 2 1 1 1 | 2 9 2 1 | 7 9 | 231 | 0.046014 |
| 2 1 1 1 | 5 9 3 1 | 15 9 | 239 | 0.082168 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.042730 |
| 2 1 1 1 | 4 10 1 1 | 4 10 | 256 | -0.050868 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.049330 |
| 4 1 3 1 | 1 9 1 1 | 27 9 | 251 | -0.052357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.195767
Printed all double excitations greater than 0.040929
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2606 %
Double Excitation Contribution : 1.7394 %
||T1||/||T2|| : 7.5161
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 12 | | 0.987062 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.055640 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.051379 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.042098 |
| 1 1 2 1 | 7 7 1 2 | 22 18 | 498 | 0.038197 |
| 2 3 3 1 | 1 3 1 2 | 12 8 | 1328 | -0.038197 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.198253
Printed all double excitations greater than 0.026377
*******************************************************************************
--------------------------
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. 6
Start vector guessed from diagonal
... selected element no. 12
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2478210572 6.7435540025
2 0.5254676883 14.2987031561
3 0.6200685594 16.8729238054
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -119.383243531408993
@@ 2 2 -119.105596900304775
@@ 2 3 -119.010996029234789
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7436 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7246 %
Double Excitation Contribution (+/-): 0.0466 % / 0.2288 %
||T1||/||T2|| : 19.0281
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 | | 0.985230 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.027793 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | -0.012765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.199724
Printed all double excitations greater than 0.010496
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5525 %
Double Excitation Contribution (+/-): 0.4426 % / 1.0049 %
||T1||/||T2|| : 8.2513
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 | | 0.979123 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | -0.030238 |
| 2 1 1 1 | 1 9 2 1 | 6 9 | (-) 230 | -0.028759 |
| 2 1 1 1 | 5 9 3 1 | 15 9 | (-) 239 | -0.041023 |
| 2 1 1 1 | 4 10 1 1 | 4 10 | (-) 256 | 0.025564 |
| 1 1 2 1 | 8 5 1 2 | 23 16 | (+) 443 | -0.028036 |
| 4 1 3 1 | 1 9 1 1 | 27 9 | (-) 251 | 0.026030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.198547
Printed all double excitations greater than 0.024062
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7810 %
Double Excitation Contribution (+/-): 0.0508 % / 0.1682 %
||T1||/||T2|| : 21.3438
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 12 | | 0.983709 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.013243 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | -0.012726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.199781
Printed all double excitations greater than 0.009360
*******************************************************************************
--------------------------
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. 6
Start vector guessed from diagonal
... selected element no. 12
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3036293147 8.2621739404
2 0.5301320417 14.4256266678
3 0.7439159193 20.2429819008
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -119.327435273874897
@@ 3 2 -119.100932546931588
@@ 3 3 -118.887148669270900
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6856 %
Double Excitation Contribution : 2.3144 %
||T1||/||T2|| : 6.4967
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 | | 0.986955 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.061589 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.101151 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.044253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.197672
Printed all double excitations greater than 0.030426
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8119 %
Double Excitation Contribution : 4.1881 %
||T1||/||T2|| : 4.7830
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 | | 0.969905 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | 227 | 0.064248 |
| 3 1 1 1 | 1 9 2 1 | 6 9 | 230 | 0.055956 |
| 3 1 1 1 | 2 9 2 1 | 7 9 | 231 | 0.046014 |
| 3 1 1 1 | 5 9 3 1 | 15 9 | 239 | 0.082168 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.049330 |
| 3 1 1 1 | 4 10 1 1 | 4 10 | 256 | -0.052357 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.042730 |
| 1 1 3 1 | 10 9 1 1 | 27 9 | 251 | -0.050868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.195767
Printed all double excitations greater than 0.040929
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2606 %
Double Excitation Contribution : 1.7394 %
||T1||/||T2|| : 7.5161
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 12 | | 0.987062 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.055640 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.051379 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.042098 |
| 1 1 3 1 | 5 7 1 2 | 22 18 | 498 | -0.038197 |
| 2 2 3 1 | 1 3 1 2 | 12 8 | 1328 | -0.038197 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.198253
Printed all double excitations greater than 0.026377
*******************************************************************************
--------------------------
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. 6
Start vector guessed from diagonal
... selected element no. 12
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2478210572 6.7435540025
2 0.5254676883 14.2987031561
3 0.6200685594 16.8729238054
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -119.383243531408993
@@ 3 2 -119.105596900304775
@@ 3 3 -119.010996029234775
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7436 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7246 %
Double Excitation Contribution (+/-): 0.0466 % / 0.2288 %
||T1||/||T2|| : 19.0281
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 | | 0.985230 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.027793 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | -0.012765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.199724
Printed all double excitations greater than 0.010496
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5525 %
Double Excitation Contribution (+/-): 0.4426 % / 1.0049 %
||T1||/||T2|| : 8.2513
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 | | 0.979123 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | -0.030238 |
| 3 1 1 1 | 1 9 2 1 | 6 9 | (-) 230 | -0.028759 |
| 3 1 1 1 | 5 9 3 1 | 15 9 | (-) 239 | -0.041023 |
| 3 1 1 1 | 4 10 1 1 | 4 10 | (-) 256 | 0.026030 |
| 1 1 3 1 | 10 9 1 1 | 27 9 | (-) 251 | 0.025564 |
| 1 1 3 1 | 6 5 1 2 | 23 16 | (+) 443 | -0.028036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.198547
Printed all double excitations greater than 0.024062
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7810 %
Double Excitation Contribution (+/-): 0.0508 % / 0.1682 %
||T1||/||T2|| : 21.3438
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 12 | | 0.983709 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.013243 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | -0.012726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.199781
Printed all double excitations greater than 0.009360
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1488
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.307
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no.302
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8641836840 23.5156342534
2 1.0718053787 29.1653079570
3 1.0904942819 29.6738588822
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -118.766880904595496
@@ 4 2 -118.559259209939185
@@ 4 3 -118.540570306748066
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.5156 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5923 %
Double Excitation Contribution : 6.4077 %
||T1||/||T2|| : 3.8218
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 5 | | 0.967052 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.216900 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.051415 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.051415 |
| 3 2 1 1 | 2 2 3 3 | 12 12 | 320 | -0.052595 |
| 4 1 1 1 | 2 2 3 2 | 6 13 | 982 | 0.054096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9966
Printed all single excitations greater than 0.193486
Printed all double excitations greater than 0.050627
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.1653 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.0407 %
Double Excitation Contribution : 84.9593 %
||T1||/||T2|| : 0.4208
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 | | -0.229554 |
| 3 2 | 1 1 | 7 | | -0.229556 |
| 4 1 | 1 3 | 5 | | 0.207331 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.919175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9966
Printed all single excitations greater than 0.077565
Printed all double excitations greater than 0.184347
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.6739 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6095 %
Double Excitation Contribution : 4.3905 %
||T1||/||T2|| : 4.6665
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 3 | | 0.973002 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 11 6 | 151 | -0.058829 |
| 3 2 1 1 | 1 1 2 3 | 6 11 | 286 | -0.058847 |
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.064513 |
| 4 1 1 1 | 2 7 1 1 | 2 7 | 882 | 0.047593 |
| 4 1 1 1 | 1 7 3 1 | 5 7 | 885 | 0.051849 |
| 3 1 2 1 | 4 8 1 1 | 10 8 | 906 | -0.048044 |
| 2 1 3 1 | 4 8 1 1 | 15 8 | 911 | -0.048044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.195560
Printed all double excitations greater than 0.041907
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2960
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no.302
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8168146775 22.2266580191
2 1.0629562069 28.9245097431
3 1.0889376804 29.6315016013
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -118.814249911052784
@@ 4 2 -118.568108381744324
@@ 4 3 -118.542126908229548
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.2267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.8242 %
Double Excitation Contribution (+/-): 0.0303 % / 0.1455 %
||T1||/||T2|| : 23.8311
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 5 | | 0.996793 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 2 2 2 | 3 13 | (-) 979 | 0.012323 |
| 4 1 1 1 | 2 2 2 2 | 4 13 | (-) 980 | -0.014147 |
| 4 1 1 1 | 2 2 3 2 | 6 13 | (-) 982 | -0.012651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9970
Printed all single excitations greater than 0.199824
Printed all double excitations greater than 0.008385
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.9245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.5155 %
Double Excitation Contribution (+/-): 0.1195 % / 75.3650 %
||T1||/||T2|| : 0.5699
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 | | -0.347618 |
| 3 2 | 1 1 | 7 | | 0.347618 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.866736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9964
Printed all single excitations greater than 0.099026
Printed all double excitations greater than 0.173764
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.6315 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7237 %
Double Excitation Contribution (+/-): 0.2995 % / 0.9768 %
||T1||/||T2|| : 8.7950
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 3 | | -0.983474 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 11 6 | (-) 151 | -0.029015 |
| 3 2 1 1 | 1 1 2 3 | 6 11 | (-) 286 | 0.029015 |
| 4 1 1 1 | 2 7 1 1 | 2 7 | (-) 882 | 0.024312 |
| 4 1 1 1 | 1 7 3 1 | 5 7 | (-) 885 | 0.024693 |
| 3 1 2 1 | 4 8 1 1 | 10 8 | (-) 906 | -0.024285 |
| 2 1 3 1 | 4 8 1 1 | 15 8 | (-) 911 | -0.024285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.198720
Printed all double excitations greater than 0.022595
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 : -119.6310645885999122
Iter. 1: Coupled cluster CCSD energy : -119.6401219187992098
Iter. 2: Coupled cluster CCSD energy : -119.6435501322553279
Iter. 3: Coupled cluster CCSD energy : -119.6434749906829609
Iter. 4: Coupled cluster CCSD energy : -119.6434637858419592
Iter. 5: Coupled cluster CCSD energy : -119.6434632990352753
Iter. 6: Coupled cluster CCSD energy : -119.6434620540423595
Iter. 7: Coupled cluster CCSD energy : -119.6434621241368745
Iter. 8: Coupled cluster CCSD energy : -119.6434621450526947
Iter. 9: Coupled cluster CCSD energy : -119.6434621471461952
CCSD energy converged to within 0.10D-07 is -119.643462147146
Final 2-norm of the CC vector function: 2.89684014D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -119.4236031892
Total RSTAR energy: -119.6310645886
Total CCSD energy: -119.6434621471
+--------------------------------------------+
! 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 0.3146268614 8.5614324091
2 0.5027951886 13.6817530567
3 0.5521129733 15.0237582444
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -119.328835285719222
@@ 1 2 -119.140666958515808
@@ 1 3 -119.091349173822664
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7451 %
Double Excitation Contribution : 3.2549 %
||T1||/||T2|| : 5.4519
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 | | 0.980646 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 2 | 23 12 | 265 | 0.042314 |
| 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.059123 |
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.114100 |
| 1 1 1 1 | 4 1 3 3 | 26 23 | 348 | 0.053662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.196718
Printed all double excitations greater than 0.036082
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5296 %
Double Excitation Contribution : 3.4704 %
||T1||/||T2|| : 5.2740
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 12 | | -0.509338 |
| 1 1 | 2 3 | 24 | | 0.833948 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.039677 |
| 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | 0.092292 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.059386 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.059386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.196499
Printed all double excitations greater than 0.037258
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7410 %
Double Excitation Contribution : 4.2590 %
||T1||/||T2|| : 4.7413
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 12 | | 0.842329 |
| 1 1 | 2 3 | 24 | | 0.485664 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 12 12 | 78 | 0.051806 |
| 1 1 1 1 | 4 1 2 2 | 15 12 | 117 | 0.045163 |
| 1 1 1 1 | 5 1 2 2 | 16 12 | 132 | 0.049512 |
| 1 1 1 1 | 2 1 3 2 | 24 12 | 288 | 0.091696 |
| 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | 0.056245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.195695
Printed all double excitations greater than 0.041275
--------------------------
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 0.2964985188 8.0681351139
2 0.4143347344 11.2746216497
3 0.5110212142 13.9055945981
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -119.346963628304650
@@ 1 2 -119.229127412729625
@@ 1 3 -119.132440932981666
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0681 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3254 %
Double Excitation Contribution (+/-): 0.0850 % / 0.5896 %
||T1||/||T2|| : 12.1344
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 | | 0.988620 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.048418 |
| 1 1 1 1 | 4 1 3 3 | 26 23 | (-) 348 | 0.029038 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | 0.017842 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | 0.017842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.199324
Printed all double excitations greater than 0.016426
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6842 %
Double Excitation Contribution (+/-): 0.0305 % / 0.2853 %
||T1||/||T2|| : 17.7676
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 24 | | 0.991020 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.026084 |
| 1 1 1 1 | 4 2 3 3 | 26 24 | (-) 349 | 0.011367 |
| 1 1 1 1 | 6 2 3 3 | 28 24 | (-) 402 | -0.016048 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | -0.018387 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | -0.018387 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.199684
Printed all double excitations greater than 0.011239
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.9056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5962 %
Double Excitation Contribution (+/-): 0.4292 % / 0.9747 %
||T1||/||T2|| : 8.3805
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 12 | | 0.979085 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 15 12 | (-) 117 | 0.024440 |
| 1 1 1 1 | 5 1 2 2 | 16 12 | (-) 132 | 0.026822 |
| 1 1 1 1 | 2 1 3 2 | 24 12 | (+) 288 | 0.039335 |
| 1 1 1 1 | 2 1 3 2 | 24 12 | (-) 288 | 0.049163 |
| 2 1 2 1 | 3 1 1 2 | 36 12 | (-) 642 | -0.024214 |
| 3 1 3 1 | 3 1 1 2 | 41 12 | (-) 832 | -0.024214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.198591
Printed all double excitations greater than 0.023697
*******************************************************************************
--------------------------
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 0.2994738737 8.1490986379
2 0.5347310016 14.5507707338
3 0.7342474731 19.9798900958
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -119.343988273452709
@@ 2 2 -119.108731145535003
@@ 2 3 -118.909214674042659
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2977 %
Double Excitation Contribution : 4.7023 %
||T1||/||T2|| : 4.5018
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 | | 0.974962 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.081405 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.159239 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.066730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.195241
Printed all double excitations greater than 0.043369
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1426 %
Double Excitation Contribution : 4.8574 %
||T1||/||T2|| : 4.4257
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 | | 0.965795 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | 227 | 0.053959 |
| 2 1 1 1 | 1 9 2 1 | 6 9 | 230 | 0.049094 |
| 2 1 1 1 | 2 9 2 1 | 7 9 | 231 | 0.048654 |
| 2 1 1 1 | 5 9 3 1 | 15 9 | 239 | 0.106879 |
| 2 1 1 1 | 4 10 1 1 | 4 10 | 256 | -0.045177 |
| 4 1 3 1 | 1 9 1 1 | 27 9 | 251 | -0.047654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.195082
Printed all double excitations greater than 0.044079
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.2655 %
Double Excitation Contribution : 11.7345 %
||T1||/||T2|| : 2.7426
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 12 | | 0.933391 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.223637 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.160997 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.104818 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.187899
Printed all double excitations greater than 0.068511
*******************************************************************************
--------------------------
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 0.2495278029 6.7899969154
2 0.5292821440 14.4024997754
3 0.6215648690 16.9136404606
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -119.393934344259989
@@ 2 2 -119.114180003164478
@@ 2 3 -119.021897278190849
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4790 %
Double Excitation Contribution (+/-): 0.0480 % / 0.4731 %
||T1||/||T2|| : 13.8176
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 | | 0.984523 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.016457 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.046026 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | -0.020413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.199478
Printed all double excitations greater than 0.014437
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3099 %
Double Excitation Contribution (+/-): 0.4170 % / 1.2732 %
||T1||/||T2|| : 7.6267
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 | | 0.977012 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 9 3 1 | 15 9 | (-) 239 | -0.054614 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.028527 |
| 1 1 2 1 | 8 5 1 2 | 23 16 | (+) 443 | -0.034000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.198303
Printed all double excitations greater than 0.026001
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9136 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4684 %
Double Excitation Contribution (+/-): 0.0738 % / 0.4578 %
||T1||/||T2|| : 13.6790
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 12 | | 0.983341 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.031657 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | -0.028634 |
| 1 1 2 1 | 8 7 1 2 | 23 18 | (-) 499 | -0.015749 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.199468
Printed all double excitations greater than 0.014582
*******************************************************************************
--------------------------
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 0.2994738737 8.1490986379
2 0.5347310016 14.5507707338
3 0.7342474731 19.9798900958
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -119.343988273452723
@@ 3 2 -119.108731145535018
@@ 3 3 -118.909214674042687
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2977 %
Double Excitation Contribution : 4.7023 %
||T1||/||T2|| : 4.5018
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 | | 0.974962 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.081405 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.159239 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.066730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.195241
Printed all double excitations greater than 0.043369
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1426 %
Double Excitation Contribution : 4.8574 %
||T1||/||T2|| : 4.4257
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 | | 0.965795 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | 227 | 0.053959 |
| 3 1 1 1 | 1 9 2 1 | 6 9 | 230 | 0.049094 |
| 3 1 1 1 | 2 9 2 1 | 7 9 | 231 | 0.048654 |
| 3 1 1 1 | 5 9 3 1 | 15 9 | 239 | 0.106879 |
| 3 1 1 1 | 4 10 1 1 | 4 10 | 256 | -0.047654 |
| 1 1 3 1 | 10 9 1 1 | 27 9 | 251 | -0.045177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.195082
Printed all double excitations greater than 0.044079
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.2655 %
Double Excitation Contribution : 11.7345 %
||T1||/||T2|| : 2.7426
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 12 | | 0.933391 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.223637 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.160997 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.104818 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.187899
Printed all double excitations greater than 0.068511
*******************************************************************************
--------------------------
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 0.2495278029 6.7899969154
2 0.5292821440 14.4024997754
3 0.6215648690 16.9136404606
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -119.393934344260003
@@ 3 2 -119.114180003164478
@@ 3 3 -119.021897278190863
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4790 %
Double Excitation Contribution (+/-): 0.0480 % / 0.4731 %
||T1||/||T2|| : 13.8176
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 | | 0.984523 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.016457 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.046026 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | -0.020413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.199478
Printed all double excitations greater than 0.014437
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3099 %
Double Excitation Contribution (+/-): 0.4170 % / 1.2732 %
||T1||/||T2|| : 7.6267
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 | | 0.977012 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 9 3 1 | 15 9 | (-) 239 | -0.054614 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.028527 |
| 1 1 3 1 | 6 5 1 2 | 23 16 | (+) 443 | -0.034000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.198303
Printed all double excitations greater than 0.026001
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9136 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4684 %
Double Excitation Contribution (+/-): 0.0738 % / 0.4578 %
||T1||/||T2|| : 13.6790
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 12 | | 0.983341 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.031657 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | -0.028634 |
| 1 1 3 1 | 6 7 1 2 | 23 18 | (-) 499 | -0.015749 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.199468
Printed all double excitations greater than 0.014582
*******************************************************************************
--------------------------
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 0.7117425730 19.3675006127
2 0.8784830856 23.9047407643
3 1.0254342973 27.9034866459
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -118.931719574137816
@@ 4 2 -118.764979061544608
@@ 4 3 -118.618027849844680
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.3675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.9158 %
Double Excitation Contribution : 89.0842 %
||T1||/||T2|| : 0.3500
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 5 | | -0.324388 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.875828 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.225115 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.225115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.066078
Printed all double excitations greater than 0.188769
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.9047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.9802 %
Double Excitation Contribution : 20.0198 %
||T1||/||T2|| : 1.9988
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 5 | | 0.892403 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.352486 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.090615 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.090615 |
| 3 2 1 1 | 2 2 3 3 | 12 12 | 320 | -0.138610 |
| 4 1 1 1 | 1 2 2 2 | 3 13 | 979 | -0.116124 |
| 4 1 1 1 | 2 2 3 2 | 6 13 | 982 | 0.093794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.178863
Printed all double excitations greater than 0.089487
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.9035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.9130 %
Double Excitation Contribution : 71.0870 %
||T1||/||T2|| : 0.6378
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 3 | | 0.521487 |
| 4 1 | 1 3 | 5 | | 0.117439 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 11 6 | 151 | -0.505073 |
| 3 2 1 1 | 1 2 3 2 | 11 7 | 179 | 0.181404 |
| 3 2 1 1 | 1 1 2 3 | 6 11 | 286 | -0.505073 |
| 3 2 1 1 | 2 1 2 3 | 7 11 | 287 | 0.181403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9283
Printed all single excitations greater than 0.107542
Printed all double excitations greater than 0.168626
*******************************************************************************
--------------------------
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 0.6997753340 19.0418554732
2 0.8178031228 22.2535549824
3 0.9873316248 26.8666601849
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -118.943686813181571
@@ 4 2 -118.825659024355332
@@ 4 3 -118.656130522351845
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.0419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6973 %
Double Excitation Contribution (+/-): 0.2279 % / 98.0748 %
||T1||/||T2|| : 0.1314
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 | | -0.091095 |
| 3 2 | 1 1 | 7 | | 0.091095 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.934270 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.205665 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.205665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.026056
Printed all double excitations greater than 0.198295
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.2536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5080 %
Double Excitation Contribution (+/-): 0.0401 % / 0.4519 %
||T1||/||T2|| : 14.2217
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 5 | | 0.995578 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.018296 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.018296 |
| 4 1 1 1 | 1 2 2 2 | 3 13 | (-) 979 | 0.025209 |
| 4 1 1 1 | 2 2 2 2 | 4 13 | (-) 980 | -0.029977 |
| 4 1 1 1 | 2 2 3 2 | 6 13 | (-) 982 | -0.022108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9969
Printed all single excitations greater than 0.199507
Printed all double excitations greater than 0.014028
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.8667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.8561 %
Double Excitation Contribution (+/-): 0.2403 % / 81.9037 %
||T1||/||T2|| : 0.4662
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 | | -0.244695 |
| 3 2 | 1 1 | 7 | | -0.244695 |
| 4 1 | 1 2 | 3 | | 0.225600 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.611160 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.611160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.084513
Printed all double excitations greater than 0.181267
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 : -119.6434621471461952
Iter. 1: Coupled cluster CC3 energy : -119.6465263696220944
Iter. 2: Coupled cluster CC3 energy : -119.6465330373934961
Iter. 3: Coupled cluster CC3 energy : -119.6466255887043388
Iter. 4: Coupled cluster CC3 energy : -119.6466323057726413
Iter. 5: Coupled cluster CC3 energy : -119.6466301707331326
Iter. 6: Coupled cluster CC3 energy : -119.6466298848814347
Iter. 7: Coupled cluster CC3 energy : -119.6466299660078647
Iter. 8: Coupled cluster CC3 energy : -119.6466299767685797
Iter. 9: Coupled cluster CC3 energy : -119.6466299789798740
CC3 energy converged to within 0.10D-07 is -119.646629978980
Final 2-norm of the CC vector function: 1.08496833D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -119.4236031892
Total RSTAR energy: -119.6434621471
Total CC3 energy: -119.6466299790
+--------------------------------------------+
! 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= 0.552113
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3151995217 8.5770152874
2 0.5018763170 13.6567492888
3 0.5528984456 15.0451320320
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -119.331430457293010
@@ 1 2 -119.144753661941309
@@ 1 3 -119.093731533391434
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2797 %
Double Excitation Contribution : 3.7203 %
||T1||/||T2|| : 5.0872
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 | | 0.978368 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 2 | 23 12 | 265 | 0.052198 |
| 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.065511 |
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.119508 |
| 1 1 1 1 | 4 1 3 3 | 26 23 | 348 | 0.055016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.196244
Printed all double excitations greater than 0.038576
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8847 %
Double Excitation Contribution : 4.1153 %
||T1||/||T2|| : 4.8270
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 12 | | -0.475480 |
| 1 1 | 2 3 | 24 | | 0.850266 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.042401 |
| 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | 0.095469 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.070166 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.070166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.195841
Printed all double excitations greater than 0.040572
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4387 %
Double Excitation Contribution : 5.5613 %
||T1||/||T2|| : 4.1209
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 12 | | 0.833067 |
| 1 1 | 2 3 | 24 | | 0.488728 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 12 12 | 78 | 0.066425 |
| 1 1 1 1 | 4 1 2 2 | 15 12 | 117 | 0.050923 |
| 1 1 1 1 | 5 1 2 2 | 16 12 | 132 | 0.052684 |
| 1 1 1 1 | 2 1 3 2 | 24 12 | 288 | 0.117425 |
| 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | 0.057396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.194359
Printed all double excitations greater than 0.047165
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= 0.552898
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.315200 8.577019
2 0.501876 13.656748
3 0.552900 15.045167
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -119.093730238530568
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2797 %
Double Excitation Contribution : 3.7203 %
||T1||/||T2|| : 5.0872
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 | | 0.978368 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 2 | 23 12 | 265 | 0.052198 |
| 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.065511 |
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.119508 |
| 1 1 1 1 | 4 1 3 3 | 26 23 | 348 | 0.055017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.196244
Printed all double excitations greater than 0.038576
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8848 %
Double Excitation Contribution : 4.1152 %
||T1||/||T2|| : 4.8270
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 12 | | -0.475468 |
| 1 1 | 2 3 | 24 | | 0.850273 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.042401 |
| 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | 0.095470 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.070166 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.070166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.195842
Printed all double excitations greater than 0.040572
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4387 %
Double Excitation Contribution : 5.5613 %
||T1||/||T2|| : 4.1209
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 12 | | 0.833070 |
| 1 1 | 2 3 | 24 | | 0.488723 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 12 12 | 78 | 0.066426 |
| 1 1 1 1 | 4 1 2 2 | 15 12 | 117 | 0.050923 |
| 1 1 1 1 | 5 1 2 2 | 16 12 | 132 | 0.052684 |
| 1 1 1 1 | 2 1 3 2 | 24 12 | 288 | 0.117426 |
| 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | 0.057396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.194359
Printed all double excitations greater than 0.047165
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= 0.501876
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.315203 8.577109
2 0.501908 13.657607
Converged root to diff. -0.000032 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -119.144722156949058
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2872 %
Double Excitation Contribution : 3.7128 %
||T1||/||T2|| : 5.0925
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 | | 0.978406 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 2 | 23 12 | 265 | 0.052045 |
| 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.065414 |
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.119420 |
| 1 1 1 1 | 4 1 3 3 | 26 23 | 348 | 0.055000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.196252
Printed all double excitations greater than 0.038537
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8950 %
Double Excitation Contribution : 4.1050 %
||T1||/||T2|| : 4.8333
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 12 | | -0.475659 |
| 1 1 | 2 3 | 24 | | 0.850220 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.042364 |
| 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | 0.095456 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.070050 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.070050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.195852
Printed all double excitations greater than 0.040521
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.315203
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.315208 8.577247
Converged root to diff. -0.000005 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -119.331421958746091
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3145 %
Double Excitation Contribution : 3.6855 %
||T1||/||T2|| : 5.1121
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 | | 0.978542 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 2 | 23 12 | 265 | 0.051407 |
| 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.065042 |
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.119104 |
| 1 1 1 1 | 4 1 3 3 | 26 23 | 348 | 0.054930 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.196280
Printed all double excitations greater than 0.038395
--------------------------
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= 0.511021
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2974800102 8.0948428524
2 0.4154752460 11.3056565486
3 0.5137481405 13.9797980392
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -119.349149968775990
@@ 1 2 -119.231154732980897
@@ 1 3 -119.132881838447588
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0948 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2478 %
Double Excitation Contribution (+/-): 0.0963 % / 0.6559 %
||T1||/||T2|| : 11.4866
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 | | 0.988005 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.050835 |
| 1 1 1 1 | 4 1 3 3 | 26 23 | (-) 348 | 0.029721 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | 0.019032 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | 0.019032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.199246
Printed all double excitations greater than 0.017346
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6515 %
Double Excitation Contribution (+/-): 0.0343 % / 0.3142 %
||T1||/||T2|| : 16.9100
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 24 | | 0.990993 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.027711 |
| 1 1 1 1 | 6 2 3 3 | 28 24 | (-) 402 | -0.016084 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | -0.019191 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | -0.019191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.199651
Printed all double excitations greater than 0.011807
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.9798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1375 %
Double Excitation Contribution (+/-): 0.5865 % / 1.2759 %
||T1||/||T2|| : 7.2589
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 12 | | 0.976672 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 15 12 | (-) 117 | 0.028278 |
| 1 1 1 1 | 5 1 2 2 | 16 12 | (-) 132 | 0.028892 |
| 1 1 1 1 | 2 1 3 2 | 24 12 | (+) 288 | 0.050141 |
| 1 1 1 1 | 2 1 3 2 | 24 12 | (-) 288 | 0.061619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.198129
Printed all double excitations greater than 0.027294
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= 0.513748
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.297481 8.094875
2 0.415476 11.305677
3 0.513757 13.980038
Converged root to diff. -0.000009 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -119.132873033858559
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0949 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2478 %
Double Excitation Contribution (+/-): 0.0963 % / 0.6559 %
||T1||/||T2|| : 11.4866
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 | | 0.988004 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.050834 |
| 1 1 1 1 | 4 1 3 3 | 26 23 | (-) 348 | 0.029721 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | 0.019032 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | 0.019032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.199246
Printed all double excitations greater than 0.017346
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6515 %
Double Excitation Contribution (+/-): 0.0343 % / 0.3142 %
||T1||/||T2|| : 16.9100
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 24 | | 0.990993 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.027711 |
| 1 1 1 1 | 6 2 3 3 | 28 24 | (-) 402 | -0.016084 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | -0.019190 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | -0.019190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.199651
Printed all double excitations greater than 0.011807
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.9800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1375 %
Double Excitation Contribution (+/-): 0.5865 % / 1.2759 %
||T1||/||T2|| : 7.2590
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 12 | | 0.976672 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 15 12 | (-) 117 | 0.028278 |
| 1 1 1 1 | 5 1 2 2 | 16 12 | (-) 132 | 0.028892 |
| 1 1 1 1 | 2 1 3 2 | 24 12 | (+) 288 | 0.050142 |
| 1 1 1 1 | 2 1 3 2 | 24 12 | (-) 288 | 0.061619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.198129
Printed all double excitations greater than 0.027294
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= 0.415476
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.297473 8.094645
2 0.415460 11.305229
Converged root to diff. 0.000016 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -119.231170447494534
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0946 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2498 %
Double Excitation Contribution (+/-): 0.0960 % / 0.6542 %
||T1||/||T2|| : 11.5023
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 | | 0.988025 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.050773 |
| 1 1 1 1 | 4 1 3 3 | 26 23 | (-) 348 | 0.029706 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | 0.019006 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | 0.019006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.199248
Printed all double excitations greater than 0.017322
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6522 %
Double Excitation Contribution (+/-): 0.0341 % / 0.3137 %
||T1||/||T2|| : 16.9264
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 24 | | 0.990997 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.027684 |
| 1 1 1 1 | 6 2 3 3 | 28 24 | (-) 402 | -0.016084 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | -0.019181 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | -0.019181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.199652
Printed all double excitations greater than 0.011795
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.297473
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.297468 8.094517
Converged root to diff. 0.000005 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -119.349161953916393
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2526 %
Double Excitation Contribution (+/-): 0.0956 % / 0.6518 %
||T1||/||T2|| : 11.5239
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 | | 0.988041 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.050682 |
| 1 1 1 1 | 4 1 3 3 | 26 23 | (-) 348 | 0.029685 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | 0.018971 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | 0.018971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.199251
Printed all double excitations greater than 0.017290
*******************************************************************************
--------------------------
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= 0.734247
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3000348053 8.1643623639
2 0.5356612839 14.5760850036
3 0.7230331554 19.6747329868
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -119.346595173660177
@@ 2 2 -119.110968695041691
@@ 2 3 -118.923596823629168
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8189 %
Double Excitation Contribution : 5.1811 %
||T1||/||T2|| : 4.2779
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 | | 0.972544 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.089959 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.165566 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.067660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.194750
Printed all double excitations greater than 0.045524
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5761 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3650 %
Double Excitation Contribution : 6.6350 %
||T1||/||T2|| : 3.7512
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 | | 0.956583 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | 227 | 0.071205 |
| 2 1 1 1 | 1 9 2 1 | 6 9 | 230 | 0.057140 |
| 2 1 1 1 | 2 9 2 1 | 7 9 | 231 | 0.052475 |
| 2 1 1 1 | 5 9 3 1 | 15 9 | 239 | 0.137134 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.051904 |
| 4 1 3 1 | 1 9 1 1 | 27 9 | 251 | -0.051849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.193251
Printed all double excitations greater than 0.051517
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 55.9871 %
Double Excitation Contribution : 44.0129 %
||T1||/||T2|| : 1.1279
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 12 | | 0.739349 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.574842 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | 0.172725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.149649
Printed all double excitations greater than 0.132684
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= 0.723033
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.300033 8.164316
2 0.535664 14.576166
3 0.723127 19.677287
Converged root to diff. -0.000094 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -118.923502956095106
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8192 %
Double Excitation Contribution : 5.1808 %
||T1||/||T2|| : 4.2781
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 | | 0.972546 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.089939 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.165566 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.067658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.194750
Printed all double excitations greater than 0.045523
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3721 %
Double Excitation Contribution : 6.6279 %
||T1||/||T2|| : 3.7534
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 | | 0.956622 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | 227 | 0.071122 |
| 2 1 1 1 | 1 9 2 1 | 6 9 | 230 | 0.057105 |
| 2 1 1 1 | 2 9 2 1 | 7 9 | 231 | 0.052463 |
| 2 1 1 1 | 5 9 3 1 | 15 9 | 239 | 0.137040 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.051863 |
| 4 1 3 1 | 1 9 1 1 | 27 9 | 251 | -0.051832 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.193259
Printed all double excitations greater than 0.051489
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 56.2778 %
Double Excitation Contribution : 43.7222 %
||T1||/||T2|| : 1.1345
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 12 | | 0.741318 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.572685 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | 0.172083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9524
Printed all single excitations greater than 0.150037
Printed all double excitations greater than 0.132246
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= 0.535664
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.300013 8.163769
2 0.535722 14.577732
Converged root to diff. -0.000058 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -119.110908174719384
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8494 %
Double Excitation Contribution : 5.1506 %
||T1||/||T2|| : 4.2913
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 | | 0.972699 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.089404 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.165193 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.067605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.194781
Printed all double excitations greater than 0.045390
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5009 %
Double Excitation Contribution : 6.4991 %
||T1||/||T2|| : 3.7930
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 | | 0.957282 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | 227 | 0.069845 |
| 2 1 1 1 | 1 9 2 1 | 6 9 | 230 | 0.056687 |
| 2 1 1 1 | 2 9 2 1 | 7 9 | 231 | 0.052284 |
| 2 1 1 1 | 5 9 3 1 | 15 9 | 239 | 0.134733 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.051347 |
| 4 1 3 1 | 1 9 1 1 | 27 9 | 251 | -0.051666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.193392
Printed all double excitations greater than 0.050987
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.300013
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.299995 8.163286
Converged root to diff. 0.000018 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -119.346634721794501
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8808 %
Double Excitation Contribution : 5.1192 %
||T1||/||T2|| : 4.3052
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 | | 0.972859 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.088839 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.164797 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.067558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.194814
Printed all double excitations greater than 0.045251
*******************************************************************************
--------------------------
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= 0.621565
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2507810790 6.8241002945
2 0.5304144489 14.4333113603
3 0.6204846239 16.8842454970
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -119.395848899935842
@@ 2 2 -119.116215530050283
@@ 2 3 -119.026145355092126
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8241 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4257 %
Double Excitation Contribution (+/-): 0.0548 % / 0.5194 %
||T1||/||T2|| : 13.1582
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 | | 0.984086 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.017730 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.047472 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | -0.020711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.199425
Printed all double excitations greater than 0.015156
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6318 %
Double Excitation Contribution (+/-): 0.5851 % / 1.7831 %
||T1||/||T2|| : 6.4207
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 | | 0.973507 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | -0.033939 |
| 2 1 1 1 | 5 9 3 1 | 15 9 | (-) 239 | -0.069502 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.038657 |
| 1 1 2 1 | 8 5 1 2 | 23 16 | (+) 443 | -0.043858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.197618
Printed all double excitations greater than 0.030778
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3197 %
Double Excitation Contribution (+/-): 0.1097 % / 0.5706 %
||T1||/||T2|| : 12.0824
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 12 | | 0.982125 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 7 5 1 2 | 22 16 | (+) 442 | 0.019152 |
| 1 1 2 1 | 7 5 1 2 | 22 16 | (-) 442 | -0.023262 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.035708 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | -0.029501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.199318
Printed all double excitations greater than 0.016497
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= 0.620485
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.250781 6.824086
2 0.530411 14.433210
3 0.620485 16.884254
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -119.026145032807293
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8241 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4257 %
Double Excitation Contribution (+/-): 0.0548 % / 0.5194 %
||T1||/||T2|| : 13.1582
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 | | 0.984086 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.017730 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.047472 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | -0.020711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.199425
Printed all double excitations greater than 0.015156
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6318 %
Double Excitation Contribution (+/-): 0.5851 % / 1.7831 %
||T1||/||T2|| : 6.4207
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 | | 0.973507 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | -0.033939 |
| 2 1 1 1 | 5 9 3 1 | 15 9 | (-) 239 | -0.069502 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.038657 |
| 1 1 2 1 | 8 5 1 2 | 23 16 | (+) 443 | -0.043858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.197618
Printed all double excitations greater than 0.030778
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3197 %
Double Excitation Contribution (+/-): 0.1097 % / 0.5706 %
||T1||/||T2|| : 12.0824
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 12 | | 0.982125 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 7 5 1 2 | 22 16 | (+) 442 | 0.019152 |
| 1 1 2 1 | 7 5 1 2 | 22 16 | (-) 442 | -0.023262 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.035708 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | -0.029501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.199318
Printed all double excitations greater than 0.016497
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= 0.530411
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.250759 6.823506
2 0.530437 14.433920
Converged root to diff. -0.000026 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -119.116193160000947
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4272 %
Double Excitation Contribution (+/-): 0.0546 % / 0.5182 %
||T1||/||T2|| : 13.1755
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 | | 0.984100 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.017704 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.047432 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | -0.020706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.199426
Printed all double excitations greater than 0.015136
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6564 %
Double Excitation Contribution (+/-): 0.5785 % / 1.7651 %
||T1||/||T2|| : 6.4552
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 | | 0.973630 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | -0.033633 |
| 2 1 1 1 | 5 9 3 1 | 15 9 | (-) 239 | -0.068952 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.038382 |
| 1 1 2 1 | 8 5 1 2 | 23 16 | (+) 443 | -0.043440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.197643
Printed all double excitations greater than 0.030618
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.250759
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.250703 6.821968
Converged root to diff. 0.000057 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -119.395927271771015
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4319 %
Double Excitation Contribution (+/-): 0.0540 % / 0.5142 %
||T1||/||T2|| : 13.2292
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 | | 0.984138 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.017605 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.047303 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | -0.020687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.199431
Printed all double excitations greater than 0.015075
*******************************************************************************
--------------------------
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= 0.734247
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3000348053 8.1643623639
2 0.5356612839 14.5760850036
3 0.7230331554 19.6747329868
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -119.346595173660162
@@ 3 2 -119.110968695041691
@@ 3 3 -118.923596823629168
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8189 %
Double Excitation Contribution : 5.1811 %
||T1||/||T2|| : 4.2779
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 | | 0.972544 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.089959 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.165566 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.067660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.194750
Printed all double excitations greater than 0.045524
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5761 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3650 %
Double Excitation Contribution : 6.6350 %
||T1||/||T2|| : 3.7512
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 | | 0.956583 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | 227 | 0.071205 |
| 3 1 1 1 | 1 9 2 1 | 6 9 | 230 | 0.057140 |
| 3 1 1 1 | 2 9 2 1 | 7 9 | 231 | 0.052475 |
| 3 1 1 1 | 5 9 3 1 | 15 9 | 239 | 0.137134 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.051904 |
| 3 1 1 1 | 4 10 1 1 | 4 10 | 256 | -0.051849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.193251
Printed all double excitations greater than 0.051517
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 55.9871 %
Double Excitation Contribution : 44.0129 %
||T1||/||T2|| : 1.1279
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 12 | | 0.739349 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.574842 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | 0.172725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.149649
Printed all double excitations greater than 0.132684
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= 0.723033
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.300033 8.164316
2 0.535664 14.576166
3 0.723127 19.677287
Converged root to diff. -0.000094 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -118.923502956095120
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8192 %
Double Excitation Contribution : 5.1808 %
||T1||/||T2|| : 4.2781
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 | | 0.972546 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.089939 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.165566 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.067658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.194750
Printed all double excitations greater than 0.045523
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3721 %
Double Excitation Contribution : 6.6279 %
||T1||/||T2|| : 3.7534
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 | | 0.956622 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | 227 | 0.071122 |
| 3 1 1 1 | 1 9 2 1 | 6 9 | 230 | 0.057105 |
| 3 1 1 1 | 2 9 2 1 | 7 9 | 231 | 0.052463 |
| 3 1 1 1 | 5 9 3 1 | 15 9 | 239 | 0.137040 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.051863 |
| 3 1 1 1 | 4 10 1 1 | 4 10 | 256 | -0.051832 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.193259
Printed all double excitations greater than 0.051489
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 56.2778 %
Double Excitation Contribution : 43.7222 %
||T1||/||T2|| : 1.1345
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 12 | | 0.741318 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.572685 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | 0.172083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9524
Printed all single excitations greater than 0.150037
Printed all double excitations greater than 0.132246
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= 0.535664
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.300013 8.163769
2 0.535722 14.577732
Converged root to diff. -0.000058 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -119.110908174719370
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8494 %
Double Excitation Contribution : 5.1506 %
||T1||/||T2|| : 4.2913
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 | | 0.972699 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.089404 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.165193 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.067605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.194781
Printed all double excitations greater than 0.045390
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5009 %
Double Excitation Contribution : 6.4991 %
||T1||/||T2|| : 3.7930
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 | | 0.957282 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | 227 | 0.069845 |
| 3 1 1 1 | 1 9 2 1 | 6 9 | 230 | 0.056687 |
| 3 1 1 1 | 2 9 2 1 | 7 9 | 231 | 0.052284 |
| 3 1 1 1 | 5 9 3 1 | 15 9 | 239 | 0.134733 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.051347 |
| 3 1 1 1 | 4 10 1 1 | 4 10 | 256 | -0.051666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.193392
Printed all double excitations greater than 0.050987
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.300013
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.299995 8.163286
Converged root to diff. 0.000018 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -119.346634721794501
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8808 %
Double Excitation Contribution : 5.1192 %
||T1||/||T2|| : 4.3052
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 | | 0.972859 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.088839 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.164797 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.067558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.194814
Printed all double excitations greater than 0.045251
*******************************************************************************
--------------------------
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= 0.621565
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2507810790 6.8241002945
2 0.5304144489 14.4333113603
3 0.6204846239 16.8842454970
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -119.395848899935842
@@ 3 2 -119.116215530050283
@@ 3 3 -119.026145355092112
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8241 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4257 %
Double Excitation Contribution (+/-): 0.0548 % / 0.5194 %
||T1||/||T2|| : 13.1582
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 | | 0.984086 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.017730 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.047472 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | -0.020711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.199425
Printed all double excitations greater than 0.015156
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6318 %
Double Excitation Contribution (+/-): 0.5851 % / 1.7831 %
||T1||/||T2|| : 6.4207
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 | | 0.973507 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | -0.033939 |
| 3 1 1 1 | 5 9 3 1 | 15 9 | (-) 239 | -0.069502 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.038657 |
| 1 1 3 1 | 6 5 1 2 | 23 16 | (+) 443 | -0.043858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.197618
Printed all double excitations greater than 0.030778
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3197 %
Double Excitation Contribution (+/-): 0.1097 % / 0.5706 %
||T1||/||T2|| : 12.0824
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 12 | | 0.982125 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 5 5 1 2 | 22 16 | (+) 442 | 0.019152 |
| 1 1 3 1 | 5 5 1 2 | 22 16 | (-) 442 | -0.023262 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.035708 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | -0.029501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.199318
Printed all double excitations greater than 0.016497
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= 0.620485
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.250781 6.824086
2 0.530411 14.433210
3 0.620485 16.884254
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -119.026145032807293
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8241 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4257 %
Double Excitation Contribution (+/-): 0.0548 % / 0.5194 %
||T1||/||T2|| : 13.1582
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 | | 0.984086 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.017730 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.047472 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | -0.020711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.199425
Printed all double excitations greater than 0.015156
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6318 %
Double Excitation Contribution (+/-): 0.5851 % / 1.7831 %
||T1||/||T2|| : 6.4207
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 | | 0.973507 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | -0.033939 |
| 3 1 1 1 | 5 9 3 1 | 15 9 | (-) 239 | -0.069502 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.038657 |
| 1 1 3 1 | 6 5 1 2 | 23 16 | (+) 443 | -0.043858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.197618
Printed all double excitations greater than 0.030778
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3197 %
Double Excitation Contribution (+/-): 0.1097 % / 0.5706 %
||T1||/||T2|| : 12.0824
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 12 | | 0.982125 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 5 5 1 2 | 22 16 | (+) 442 | 0.019152 |
| 1 1 3 1 | 5 5 1 2 | 22 16 | (-) 442 | -0.023262 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.035708 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | -0.029501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.199318
Printed all double excitations greater than 0.016497
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= 0.530411
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.250759 6.823506
2 0.530437 14.433920
Converged root to diff. -0.000026 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -119.116193160000932
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4272 %
Double Excitation Contribution (+/-): 0.0546 % / 0.5182 %
||T1||/||T2|| : 13.1755
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 | | 0.984100 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.017704 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.047432 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | -0.020706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.199426
Printed all double excitations greater than 0.015136
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6564 %
Double Excitation Contribution (+/-): 0.5785 % / 1.7651 %
||T1||/||T2|| : 6.4552
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 | | 0.973630 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | -0.033633 |
| 3 1 1 1 | 5 9 3 1 | 15 9 | (-) 239 | -0.068952 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.038382 |
| 1 1 3 1 | 6 5 1 2 | 23 16 | (+) 443 | -0.043440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.197643
Printed all double excitations greater than 0.030618
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.250759
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.250703 6.821968
Converged root to diff. 0.000057 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -119.395927271771001
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4319 %
Double Excitation Contribution (+/-): 0.0540 % / 0.5142 %
||T1||/||T2|| : 13.2292
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 | | 0.984138 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.017605 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.047303 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | -0.020687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.199431
Printed all double excitations greater than 0.015075
*******************************************************************************
--------------------------
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= 1.025434
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6689184352 18.2021965459
2 0.8665954793 23.5812625416
3 0.9115362495 24.8041631056
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -118.977711543759241
@@ 4 2 -118.780034499689791
@@ 4 3 -118.735093729512585
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.2022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.4865 %
Double Excitation Contribution : 93.5135 %
||T1||/||T2|| : 0.2634
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 5 | | -0.248376 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.898790 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.203615 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.203615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.050937
Printed all double excitations greater than 0.193405
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.5813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.8156 %
Double Excitation Contribution : 27.1844 %
||T1||/||T2|| : 1.6366
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 5 | | 0.848863 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 11 6 | 151 | 0.230156 |
| 3 2 1 1 | 1 1 2 3 | 6 11 | 286 | 0.230156 |
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.236955 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.159334 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.159333 |
| 3 2 1 1 | 2 2 3 3 | 12 12 | 320 | -0.141344 |
| 4 1 1 1 | 1 2 2 2 | 3 13 | 979 | -0.115938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.170664
Printed all double excitations greater than 0.104277
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.8042 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.5380 %
Double Excitation Contribution : 87.4620 %
||T1||/||T2|| : 0.3786
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 3 | | 0.184251 |
| 4 1 | 1 3 | 5 | | 0.301793 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 11 6 | 151 | -0.587130 |
| 3 2 1 1 | 1 1 2 3 | 6 11 | 286 | -0.587129 |
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.239876 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9338
Printed all single excitations greater than 0.070818
Printed all double excitations greater than 0.187042
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= 0.911536
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.670863 18.255106
2 0.867573 23.607858
3 0.916258 24.932641
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= 0.916258
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.670787 18.253040
2 0.867537 23.606879
3 0.916070 24.927535
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= 0.916070
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.670790 18.253123
2 0.867538 23.606918
3 0.916078 24.927739
Converged root to diff. -0.000008 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -118.730552400262027
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.2531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.6339 %
Double Excitation Contribution : 93.3661 %
||T1||/||T2|| : 0.2666
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 5 | | -0.251272 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.898237 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.205159 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.205159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.051513
Printed all double excitations greater than 0.193252
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.6069 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.3711 %
Double Excitation Contribution : 25.6289 %
||T1||/||T2|| : 1.7035
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 5 | | 0.858398 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 11 6 | 151 | 0.209102 |
| 3 2 1 1 | 1 1 2 3 | 6 11 | 286 | 0.209102 |
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.248909 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.155816 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.155816 |
| 3 2 1 1 | 2 2 3 3 | 12 12 | 320 | -0.142612 |
| 4 1 1 1 | 1 2 2 2 | 3 13 | 979 | -0.117180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.172477
Printed all double excitations greater than 0.101250
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.9277 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.2159 %
Double Excitation Contribution : 88.7841 %
||T1||/||T2|| : 0.3554
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 3 | | 0.193195 |
| 4 1 | 1 3 | 5 | | 0.272947 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 11 6 | 151 | -0.593476 |
| 3 2 1 1 | 1 1 2 3 | 6 11 | 286 | -0.593475 |
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.227033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9316
Printed all single excitations greater than 0.066980
Printed all double excitations greater than 0.188451
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= 0.867538
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.671555 18.273930
2 0.867895 23.616611
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= 0.867895
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.671549 18.273782
2 0.867892 23.616543
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -118.778737953550348
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.2738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.6953 %
Double Excitation Contribution : 93.3047 %
||T1||/||T2|| : 0.2679
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 5 | | -0.252470 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.898015 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.205721 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.205721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.051750
Printed all double excitations greater than 0.193189
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.6165 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.9014 %
Double Excitation Contribution : 25.0986 %
||T1||/||T2|| : 1.7275
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 5 | | 0.861633 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 11 6 | 151 | 0.201279 |
| 3 2 1 1 | 1 1 2 3 | 6 11 | 286 | 0.201279 |
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.253308 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.154447 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.154447 |
| 3 2 1 1 | 2 2 3 3 | 12 12 | 320 | -0.143007 |
| 4 1 1 1 | 1 2 2 2 | 3 13 | 979 | -0.117585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.173091
Printed all double excitations greater than 0.100197
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.671549
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.674311 18.348945
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.674311
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.674276 18.347978
Converged root to diff. 0.000036 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -118.972354166613954
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.3480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.9183 %
Double Excitation Contribution : 93.0817 %
||T1||/||T2|| : 0.2726
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 5 | | -0.256762 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.897070 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.207854 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.207854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.052605
Printed all double excitations greater than 0.192958
*******************************************************************************
--------------------------
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= 0.987332
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6524012418 17.7527408504
2 0.8173855796 22.2421930540
3 0.8399548049 22.8563329165
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -118.994228737154273
@@ 4 2 -118.829244399386866
@@ 4 3 -118.806675174030048
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.7527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2153 %
Double Excitation Contribution (+/-): 0.3823 % / 98.4024 %
||T1||/||T2|| : 0.1109
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 | | -0.077092 |
| 3 2 | 1 1 | 7 | | 0.077092 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.930721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9371
Printed all single excitations greater than 0.022048
Printed all double excitations greater than 0.198781
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.2422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3871 %
Double Excitation Contribution (+/-): 0.0495 % / 0.5634 %
||T1||/||T2|| : 12.7343
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 5 | | 0.995035 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.021411 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.021411 |
| 4 1 1 1 | 1 2 2 2 | 3 13 | (-) 979 | 0.027067 |
| 4 1 1 1 | 2 2 2 2 | 4 13 | (-) 980 | -0.030686 |
| 4 1 1 1 | 2 2 3 2 | 6 13 | (-) 982 | -0.022309 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9966
Printed all single excitations greater than 0.199386
Printed all double excitations greater than 0.015657
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3120 %
Double Excitation Contribution (+/-): 52.0777 % / 47.6103 %
||T1||/||T2|| : 0.0559
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 | | -0.038950 |
| 3 2 | 1 1 | 7 | | 0.038950 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 11 6 | (-) 151 | -0.427767 |
| 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | 0.679668 |
| 3 2 1 1 | 1 1 2 3 | 6 11 | (-) 286 | -0.427767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9116
Printed all single excitations greater than 0.011172
Printed all double excitations greater than 0.199688
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= 0.839955
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.655058 17.825041
2 0.817441 22.243692
3 0.847049 23.049371
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= 0.847049
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.654939 17.821809
2 0.817440 22.243670
3 0.846729 23.040656
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= 0.846729
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.654945 17.821953
2 0.817440 22.243671
3 0.846743 23.041049
Converged root to diff. -0.000014 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -118.799886980536442
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.8220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2381 %
Double Excitation Contribution (+/-): 0.3745 % / 98.3874 %
||T1||/||T2|| : 0.1120
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 | | -0.077809 |
| 3 2 | 1 1 | 7 | | 0.077809 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.931280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9378
Printed all single excitations greater than 0.022254
Printed all double excitations greater than 0.198758
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.2437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4037 %
Double Excitation Contribution (+/-): 0.0485 % / 0.5478 %
||T1||/||T2|| : 12.9118
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 5 | | 0.995124 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.021259 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.021259 |
| 4 1 1 1 | 1 2 2 2 | 3 13 | (-) 979 | 0.027008 |
| 4 1 1 1 | 2 2 2 2 | 4 13 | (-) 980 | -0.030659 |
| 4 1 1 1 | 2 2 3 2 | 6 13 | (-) 982 | -0.022314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9967
Printed all single excitations greater than 0.199403
Printed all double excitations greater than 0.015444
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3130 %
Double Excitation Contribution (+/-): 51.0062 % / 48.6808 %
||T1||/||T2|| : 0.0560
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 | | -0.038996 |
| 3 2 | 1 1 | 7 | | 0.038996 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 11 6 | (-) 151 | -0.432901 |
| 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | 0.670638 |
| 3 2 1 1 | 1 1 2 3 | 6 11 | (-) 286 | -0.432901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9097
Printed all single excitations greater than 0.011189
Printed all double excitations greater than 0.199687
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= 0.817440
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.655432 17.835224
2 0.817443 22.243760
Converged root to diff. -0.000003 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -118.829186801903759
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.8352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2427 %
Double Excitation Contribution (+/-): 0.3740 % / 98.3833 %
||T1||/||T2|| : 0.1122
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 | | -0.077950 |
| 3 2 | 1 1 | 7 | | 0.077950 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.931357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9379
Printed all single excitations greater than 0.022295
Printed all double excitations greater than 0.198753
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.2438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4037 %
Double Excitation Contribution (+/-): 0.0485 % / 0.5478 %
||T1||/||T2|| : 12.9118
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 5 | | 0.995124 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.021259 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.021259 |
| 4 1 1 1 | 1 2 2 2 | 3 13 | (-) 979 | 0.027008 |
| 4 1 1 1 | 2 2 2 2 | 4 13 | (-) 980 | -0.030659 |
| 4 1 1 1 | 2 2 3 2 | 6 13 | (-) 982 | -0.022314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9967
Printed all single excitations greater than 0.199403
Printed all double excitations greater than 0.015444
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.655432
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.657903 17.902463
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.657903
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.657869 17.901522
Converged root to diff. 0.000035 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -118.988761141108725
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.9015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2648 %
Double Excitation Contribution (+/-): 0.3647 % / 98.3705 %
||T1||/||T2|| : 0.1132
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 | | -0.078638 |
| 3 2 | 1 1 | 7 | | 0.078638 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.931826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9384
Printed all single excitations greater than 0.022493
Printed all double excitations greater than 0.198731
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -119.4236031892
Total MP2 energy: -119.6298948064
Total CC2 energy: -119.6310645886
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3154130 | 8.58282 | 69225.140 | 98.11 |
| ^1A1 | 2 | 0.5052940 | 13.74975 | 110899.209 | 97.92 |
| ^1A1 | 3 | 0.5501465 | 14.97025 | 120743.197 | 96.71 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2957583 | 8.04799 | 64911.448 | 99.60 |
| ^3A1 | 2 | 0.4110008 | 11.18390 | 90204.256 | 99.84 |
| ^3A1 | 3 | 0.5096147 | 13.86732 | 111847.491 | 98.76 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3036293 | 8.26217 | 66638.931 | 97.69 |
| ^1B1 | 2 | 0.5301320 | 14.42563 | 116350.533 | 95.81 |
| ^1B1 | 3 | 0.7439159 | 20.24298 | 163270.671 | 98.26 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2478211 | 6.74355 | 54390.435 | 99.72 |
| ^3B1 | 2 | 0.5254677 | 14.29870 | 115326.826 | 98.55 |
| ^3B1 | 3 | 0.6200686 | 16.87292 | 136089.317 | 99.78 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3036293 | 8.26217 | 66638.931 | 97.69 |
| ^1B2 | 2 | 0.5301320 | 14.42563 | 116350.533 | 95.81 |
| ^1B2 | 3 | 0.7439159 | 20.24298 | 163270.671 | 98.26 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2478211 | 6.74355 | 54390.435 | 99.72 |
| ^3B2 | 2 | 0.5254677 | 14.29870 | 115326.826 | 98.55 |
| ^3B2 | 3 | 0.6200686 | 16.87292 | 136089.317 | 99.78 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8641837 | 23.51563 | 189666.394 | 93.59 |
| ^1A2 | 2 | 1.0718054 | 29.16531 | 235234.088 | 15.04 |
| ^1A2 | 3 | 1.0904943 | 29.67386 | 239335.828 | 95.61 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.8168147 | 22.22666 | 179270.099 | 99.82 |
| ^3A2 | 2 | 1.0629562 | 28.92451 | 233291.920 | 24.52 |
| ^3A2 | 3 | 1.0889377 | 29.63150 | 238994.194 | 98.72 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -119.3156516381
2 ^1A1 -119.1257706087
3 ^1A1 -119.0809180971
1 ^3A1 -119.3353062651
2 ^3A1 -119.2200637523
3 ^3A1 -119.1214499185
1 ^1B1 -119.3274352739
2 ^1B1 -119.1009325469
3 ^1B1 -118.8871486693
1 ^3B1 -119.3832435314
2 ^3B1 -119.1055969003
3 ^3B1 -119.0109960292
1 ^1B2 -119.3274352739
2 ^1B2 -119.1009325469
3 ^1B2 -118.8871486693
1 ^3B2 -119.3832435314
2 ^3B2 -119.1055969003
3 ^3B2 -119.0109960292
1 ^1A2 -118.7668809046
2 ^1A2 -118.5592592099
3 ^1A2 -118.5405703067
1 ^3A2 -118.8142499111
2 ^3A2 -118.5681083817
3 ^3A2 -118.5421269082
Total SCF energy: -119.4236031892
Total RSTAR energy: -119.6310645886
Total CCSD energy: -119.6434621471
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3146269 | 8.56143 | 69052.614 | 96.75 |
| ^1A1 | 2 | 0.5027952 | 13.68175 | 110350.788 | 96.53 |
| ^1A1 | 3 | 0.5521130 | 15.02376 | 121174.790 | 95.74 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2964985 | 8.06814 | 65073.903 | 99.33 |
| ^3A1 | 2 | 0.4143347 | 11.27462 | 90935.962 | 99.68 |
| ^3A1 | 3 | 0.5110212 | 13.90559 | 112156.192 | 98.60 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2994739 | 8.14910 | 65726.917 | 95.30 |
| ^1B1 | 2 | 0.5347310 | 14.55077 | 117359.888 | 95.14 |
| ^1B1 | 3 | 0.7342475 | 19.97989 | 161148.692 | 88.27 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2495278 | 6.79000 | 54765.022 | 99.48 |
| ^3B1 | 2 | 0.5292821 | 14.40250 | 116164.002 | 98.31 |
| ^3B1 | 3 | 0.6215649 | 16.91364 | 136417.719 | 99.47 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2994739 | 8.14910 | 65726.917 | 95.30 |
| ^1B2 | 2 | 0.5347310 | 14.55077 | 117359.888 | 95.14 |
| ^1B2 | 3 | 0.7342475 | 19.97989 | 161148.692 | 88.27 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2495278 | 6.79000 | 54765.022 | 99.48 |
| ^3B2 | 2 | 0.5292821 | 14.40250 | 116164.002 | 98.31 |
| ^3B2 | 3 | 0.6215649 | 16.91364 | 136417.719 | 99.47 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.7117426 | 19.36750 | 156209.437 | 10.92 |
| ^1A2 | 2 | 0.8784831 | 23.90474 | 192804.750 | 79.98 |
| ^1A2 | 3 | 1.0254343 | 27.90349 | 225056.812 | 28.91 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.6997753 | 19.04186 | 153582.932 | 1.70 |
| ^3A2 | 2 | 0.8178031 | 22.25355 | 179487.037 | 99.51 |
| ^3A2 | 3 | 0.9873316 | 26.86666 | 216694.242 | 17.86 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -119.3288352857
2 ^1A1 -119.1406669585
3 ^1A1 -119.0913491738
1 ^3A1 -119.3469636283
2 ^3A1 -119.2291274127
3 ^3A1 -119.1324409330
1 ^1B1 -119.3439882735
2 ^1B1 -119.1087311455
3 ^1B1 -118.9092146740
1 ^3B1 -119.3939343443
2 ^3B1 -119.1141800032
3 ^3B1 -119.0218972782
1 ^1B2 -119.3439882735
2 ^1B2 -119.1087311455
3 ^1B2 -118.9092146740
1 ^3B2 -119.3939343443
2 ^3B2 -119.1141800032
3 ^3B2 -119.0218972782
1 ^1A2 -118.9317195741
2 ^1A2 -118.7649790615
3 ^1A2 -118.6180278498
1 ^3A2 -118.9436868132
2 ^3A2 -118.8256590244
3 ^3A2 -118.6561305224
Total SCF energy: -119.4236031892
Total RSTAR energy: -119.6434621471
Total CC3 energy: -119.6466299790
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3152080 | 8.57725 | 69180.163 | 96.31 |
| ^1A1 | 2 | 0.5019078 | 13.65761 | 110156.033 | 95.90 |
| ^1A1 | 3 | 0.5528997 | 15.04517 | 121347.466 | 94.44 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2974680 | 8.09452 | 65286.685 | 99.25 |
| ^3A1 | 2 | 0.4154595 | 11.30523 | 91182.827 | 99.65 |
| ^3A1 | 3 | 0.5137569 | 13.98004 | 112756.615 | 98.14 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2999953 | 8.16329 | 65841.348 | 94.88 |
| ^1B1 | 2 | 0.5357218 | 14.57773 | 117577.344 | 93.50 |
| ^1B1 | 3 | 0.7231270 | 19.67729 | 158708.035 | 56.28 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2507027 | 6.82197 | 55022.884 | 99.43 |
| ^3B1 | 2 | 0.5304368 | 14.43392 | 116417.424 | 97.66 |
| ^3B1 | 3 | 0.6204849 | 16.88425 | 136180.704 | 99.32 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2999953 | 8.16329 | 65841.348 | 94.88 |
| ^1B2 | 2 | 0.5357218 | 14.57773 | 117577.344 | 93.50 |
| ^1B2 | 3 | 0.7231270 | 19.67729 | 158708.035 | 56.28 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2507027 | 6.82197 | 55022.884 | 99.43 |
| ^3B2 | 2 | 0.5304368 | 14.43392 | 116417.424 | 97.66 |
| ^3B2 | 3 | 0.6204849 | 16.88425 | 136180.704 | 99.32 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6742758 | 18.34798 | 147986.434 | 6.92 |
| ^1A2 | 2 | 0.8678920 | 23.61654 | 190480.281 | 74.90 |
| ^1A2 | 3 | 0.9160776 | 24.92774 | 201055.787 | 11.22 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.6578688 | 17.90152 | 144385.519 | 1.26 |
| ^3A2 | 2 | 0.8174432 | 22.24376 | 179408.038 | 99.40 |
| ^3A2 | 3 | 0.8467430 | 23.04105 | 185838.606 | 0.31 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -119.3314219587
2 ^1A1 -119.1447221569
3 ^1A1 -119.0937302385
1 ^3A1 -119.3491619539
2 ^3A1 -119.2311704475
3 ^3A1 -119.1328730339
1 ^1B1 -119.3466347218
2 ^1B1 -119.1109081747
3 ^1B1 -118.9235029561
1 ^3B1 -119.3959272718
2 ^3B1 -119.1161931600
3 ^3B1 -119.0261450328
1 ^1B2 -119.3466347218
2 ^1B2 -119.1109081747
3 ^1B2 -118.9235029561
1 ^3B2 -119.3959272718
2 ^3B2 -119.1161931600
3 ^3B2 -119.0261450328
1 ^1A2 -118.9723541666
2 ^1A2 -118.7787379536
3 ^1A2 -118.7305524003
1 ^3A2 -118.9887611411
2 ^3A2 -118.8291868019
3 ^3A2 -118.7998869805
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 749.704 113.269
Date and time (Linux) : Wed Oct 9 15:37:11 2019
Host name : nazare064.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 12 minutes 30 seconds
Total wall time used in DALTON: 1 minute 53 seconds
Date and time (Linux) : Wed Oct 9 15:37:11 2019
Host name : nazare064.cluster
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