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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 15:38:58 2019
Host name : nazare063.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/BF/DZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=5.0 Atoms=1
B 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 2.900
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 5.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 5 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
Atomic type no. 2
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
9 : 0.00000000 0.00000000 1.06395945 Isotope 1
5 : 0.00000000 0.00000000 -1.83604055 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
B 11.009305
F 18.998403
Total mass: 30.007708 amu
Natural abundance: 80.100 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVDZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
B 1 5.0000 27 15 [9s4p1d|3s2p1d]
F 1 9.0000 27 15 [9s4p1d|3s2p1d]
----------------------------------------------------------------------
total: 2 14.0000 54 30
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
B : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.8360405500
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.0639594500
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 B z 3
2 F z 6
Symmetry B1 ( 2)
3 B x 1
4 F x 4
Symmetry B2 ( 3)
5 B y 2
6 F y 5
Interatomic separations (in Angstrom):
--------------------------------------
B F
------ ------
B : 0.000000
F : 1.534614 0.000000
Max interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr)
between atoms 2 and 1, "F " and "B ".
Min YX interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F B 1.534614
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 16.415059 0.000000 1.000000 0.000000
IC 16.415059 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 30787.52 MHz ( 1.026961 cm-1)
@ Nuclear repulsion energy : 15.517241379310 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 0.39543230 1.00508859 3.35261466
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 28697 ( 26.5% )
HERMIT - Megabytes written: 0.330
Total CPU time used in HERMIT: 0.09 seconds
Total wall time used in HERMIT: 0.04 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-26.383656 -7.697807 -1.672418 -0.798559 -0.418828
-0.213833
Huckel EWMO eigenvalues for symmetry : 2
-0.751617 -0.288283
Huckel EWMO eigenvalues for symmetry : 3
-0.751617 -0.288283
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 15:38:58 2019
Host name : nazare063.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 30 | 16 6 6 2
@ Number of basis functions 30 | 16 6 6 2
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 5 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -123.970377668 1.22D+00 -1.24D+02 5 1 1 0
Virial theorem: -V/T = 1.994032
@ MULPOP B 0.50; F -0.50;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -124.055776250 4.78D-01 -8.54D-02 5 1 1 0
Virial theorem: -V/T = 2.009247
@ MULPOP B 0.32; F -0.32;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -124.067593946 1.53D-01 -1.18D-02 5 1 1 0
Virial theorem: -V/T = 2.001933
@ MULPOP B 0.38; F -0.38;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -124.069761179 4.70D-02 -2.17D-03 5 1 1 0
Virial theorem: -V/T = 2.003589
@ MULPOP B 0.37; F -0.37;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -124.070183404 1.66D-02 -4.22D-04 5 1 1 0
Virial theorem: -V/T = 2.003411
@ MULPOP B 0.37; F -0.37;
5 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 6 -124.070247849 2.48D-03 -6.44D-05 5 1 1 0
Virial theorem: -V/T = 2.003405
@ MULPOP B 0.37; F -0.37;
-----------------------------------------------------------------------------
@ 7 -124.070248958 2.69D-04 -1.11D-06 5 1 1 0
Virial theorem: -V/T = 2.003416
@ MULPOP B 0.37; F -0.37;
-----------------------------------------------------------------------------
@ 8 -124.070248971 3.39D-05 -1.26D-08 5 1 1 0
Virial theorem: -V/T = 2.003414
@ MULPOP B 0.37; F -0.37;
-----------------------------------------------------------------------------
@ 9 -124.070248971 5.49D-06 -1.09D-10 5 1 1 0
Virial theorem: -V/T = 2.003415
@ MULPOP B 0.37; F -0.37;
-----------------------------------------------------------------------------
@ 10 -124.070248971 5.33D-07 -1.51D-12 5 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -124.070248970726 5.33D-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 -26.31110862 -7.77409442 -1.57327124 -0.73635452 -0.43715459
0.21226827 0.42446897 0.53459306 0.86841130 1.08097839
1.61256345 1.67485897 2.29110230 3.98672927 4.26176056
8.10885882
2 B1 -0.64531879 0.06286540 0.45585717 0.94178893 1.57556086
4.07506074
3 B2 -0.64531879 0.06286540 0.45585717 0.94178893 1.57556086
4.07506074
4 A2 0.86841130 3.98672927
E(LUMO) : 0.06286540 au (symmetry 2)
- E(HOMO) : -0.43715459 au (symmetry 1)
------------------------------------------
gap : 0.50001999 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.032 0.008
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -124.070248970726
@ Nuclear repulsion: 15.517241379310
@ Electronic energy: -139.587490350037
@ Final gradient norm: 0.000000532612
Date and time (Linux) : Wed Oct 9 15:38:58 2019
Host name : nazare063.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :s 0.0001 1.0000 -0.0089 -0.0089 -0.0056 0.0435 0.6051
2 B :s 0.0003 0.0018 0.1148 -0.5575 -0.8351 -0.1017 2.6479
3 B :s 0.0003 0.0019 -0.0422 0.2192 -0.0788 -0.4680 -3.5643
4 B :pz 0.0007 0.0053 0.0979 -0.2453 0.4663 -0.3858 -0.5164
5 B :pz 0.0001 -0.0030 -0.0377 0.1384 -0.0932 -0.8613 0.5156
6 B :dxx -0.0001 -0.0012 -0.0064 0.0052 -0.0061 -0.0057 0.1763
7 B :dyy -0.0001 -0.0012 -0.0064 0.0052 -0.0061 -0.0057 0.1763
8 B :dzz 0.0002 0.0002 0.0125 -0.0251 0.0267 0.0127 0.1953
9 F :s 1.0005 0.0003 -0.0056 0.0038 -0.0009 -0.0292 0.0019
10 F :s 0.0033 0.0013 0.9452 0.2049 0.0571 0.2024 0.0568
11 F :s -0.0019 -0.0030 0.0003 0.0557 0.0246 0.6059 0.0885
12 F :pz -0.0010 -0.0010 -0.0602 0.7923 -0.3381 -0.2642 0.0660
13 F :pz 0.0012 0.0022 0.0050 -0.0063 -0.0193 -0.1431 0.0213
14 F :dxx -0.0005 0.0002 -0.0018 0.0023 -0.0014 -0.0138 -0.0014
15 F :dyy -0.0005 0.0002 -0.0018 0.0023 -0.0014 -0.0138 -0.0014
16 F :dzz -0.0006 0.0001 0.0034 -0.0114 0.0020 -0.0122 0.0002
Orbital 8 9 10 11 12 13 14
1 B :s -0.2370 0.0000 0.1152 -0.1102 0.1892 -0.0676 0.0000
2 B :s -1.2164 -0.0000 0.7849 0.8332 2.2113 -0.2773 0.0000
3 B :s 1.3067 -0.0000 -0.0312 0.8415 -0.1302 -0.3800 -0.0000
4 B :pz -1.6060 0.0000 0.9252 -0.6530 -0.1302 -1.0145 0.0000
5 B :pz 1.6635 -0.0000 -0.2077 0.4922 -0.1688 -0.1094 0.0000
6 B :dxx -0.0900 -0.4997 -0.3887 -0.5671 -0.4746 0.0786 -0.0247
7 B :dyy -0.0900 0.4997 -0.3887 -0.5671 -0.4746 0.0786 0.0247
8 B :dzz 0.1043 0.0000 0.6845 -0.4772 -0.9088 -0.4366 -0.0000
9 F :s 0.0421 -0.0000 -0.0257 0.0906 -0.0703 -0.7196 0.0000
10 F :s 0.1865 -0.0000 -0.4036 0.4353 -0.2178 -2.8643 0.0000
11 F :s -0.4693 0.0000 -0.5240 -0.4521 0.7761 4.6674 -0.0000
12 F :pz -0.4811 -0.0000 -0.0989 0.9921 -0.8534 0.3151 0.0000
13 F :pz 0.0560 0.0000 0.9791 -1.5736 0.6570 -1.1433 -0.0000
14 F :dxx 0.0197 -0.0074 -0.0120 0.0289 -0.0253 -0.1141 0.5002
15 F :dyy 0.0197 0.0074 -0.0120 0.0289 -0.0253 -0.1141 -0.5002
16 F :dzz -0.0056 0.0000 0.0005 0.0142 0.0034 -0.2156 -0.0000
Orbital 15
1 B :s -0.1136
2 B :s -0.4883
3 B :s 0.3493
4 B :pz -0.7250
5 B :pz 0.2650
6 B :dxx 0.0273
7 B :dyy 0.0273
8 B :dzz -0.2853
9 F :s -0.1886
10 F :s -0.7659
11 F :s 1.2492
12 F :pz 0.1317
13 F :pz -0.5921
14 F :dxx -0.2949
15 F :dyy -0.2949
16 F :dzz 0.5941
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 B :px -0.1421 -0.7000 1.6684 -0.0598 -0.0875 0.1031
2 B :px 0.0066 -0.3622 -1.7968 0.1302 -0.2189 -0.0128
3 B :dxz -0.0402 0.0027 0.0287 1.0266 -0.3987 0.2138
4 F :px -0.9299 0.2545 -0.0258 -0.3710 -1.3199 0.0800
5 F :px -0.0315 0.0874 0.0644 0.0351 1.8383 -0.1799
6 F :dxz 0.0119 0.0054 -0.0104 -0.0288 0.0367 1.0116
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 B :py -0.1421 -0.7000 1.6684 -0.0598 -0.0875 0.1031
2 B :py 0.0066 -0.3622 -1.7968 0.1302 -0.2189 -0.0128
3 B :dyz -0.0402 0.0027 0.0287 1.0266 -0.3987 0.2138
4 F :py -0.9299 0.2545 -0.0258 -0.3710 -1.3199 0.0800
5 F :py -0.0315 0.0874 0.0644 0.0351 1.8383 -0.1799
6 F :dyz 0.0119 0.0054 -0.0104 -0.0288 0.0367 1.0116
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2
1 B :dxy -0.9994 -0.0494
2 F :dxy -0.0148 1.0005
Total CPU time used in SIRIUS : 0.06 seconds
Total wall time used in SIRIUS : 0.01 seconds
Date and time (Linux) : Wed Oct 9 15:38:58 2019
Host name : nazare063.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.3111
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.7741
In total frozen-core per symmetry-class: 2 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 43
Number of t2 amplitudes : 1894
Total number of amplitudes in ccsd : 1937
Iter. 1: Coupled cluster MP2 energy : -124.3299329230806478
Iter. 1: Coupled cluster CC2 energy : -124.3293404735087933
Iter. 2: Coupled cluster CC2 energy : -124.3352162578933502
Iter. 3: Coupled cluster CC2 energy : -124.3385265441091860
Iter. 4: Coupled cluster CC2 energy : -124.3388837464936358
Iter. 5: Coupled cluster CC2 energy : -124.3388791447206074
Iter. 6: Coupled cluster CC2 energy : -124.3388885983000165
Iter. 7: Coupled cluster CC2 energy : -124.3388975279878821
Iter. 8: Coupled cluster CC2 energy : -124.3388950994163480
Iter. 9: Coupled cluster CC2 energy : -124.3388948424073277
Iter. 10: Coupled cluster CC2 energy : -124.3388951321698812
Iter. 11: Coupled cluster CC2 energy : -124.3388951146801560
Iter. 12: Coupled cluster CC2 energy : -124.3388951657462513
Iter. 13: Coupled cluster CC2 energy : -124.3388951687575457
CC2 energy converged to within 0.10D-07 is -124.338895168758
Final 2-norm of the CC vector function: 1.66362405D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0702489707
Total MP2 energy: -124.3299329231
Total CC2 energy: -124.3388951688
+--------------------------------------------+
! 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. 34
Start vector guessed from diagonal
... selected element no. 39
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3021909638 8.2230344201
2 0.3137373755 8.5372282667
3 0.4018212031 10.9341111400
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.036704204981689
@@ 1 2 -124.025157793223912
@@ 1 3 -123.937073965704982
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2230 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0825 %
Double Excitation Contribution : 6.9175 %
||T1||/||T2|| : 3.6682
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.671829 |
| 3 3 | 1 1 | 39 | | -0.671829 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 2 | 34 14 | 575 | -0.056779 |
| 3 1 3 1 | 1 3 1 2 | 39 14 | 755 | 0.056779 |
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.104230 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.104230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.192959
Printed all double excitations greater than 0.052602
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9910 %
Double Excitation Contribution : 9.0090 %
||T1||/||T2|| : 3.1781
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 | | 0.295819 |
| 2 2 | 1 1 | 34 | | 0.623428 |
| 3 3 | 1 1 | 39 | | 0.623428 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.099095 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.165879 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.099095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9550
Printed all single excitations greater than 0.190778
Printed all double excitations greater than 0.060030
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7454 %
Double Excitation Contribution : 4.2546 %
||T1||/||T2|| : 4.7438
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 | | 0.895034 |
| 2 2 | 1 1 | 34 | | -0.256509 |
| 3 3 | 1 1 | 39 | | -0.256509 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.059441 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | -0.045448 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | 573 | 0.053268 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | 753 | 0.053268 |
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.045048 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | 0.075418 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.045048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.195699
Printed all double excitations greater than 0.041253
--------------------------
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. 34
Start vector guessed from diagonal
... selected element no. 39
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2870378655 7.8106976407
2 0.2968048757 8.0764715090
3 0.3049488074 8.2980791626
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.051857303265436
@@ 1 2 -124.042090293024373
@@ 1 3 -124.033946361355888
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8107 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5180 %
Double Excitation Contribution (+/-): 1.3627 % / 1.1192 %
||T1||/||T2|| : 6.2682
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.679846 |
| 3 3 | 1 1 | 39 | | 0.679846 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.077813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.197502
Printed all double excitations greater than 0.031508
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2571 %
Double Excitation Contribution (+/-): 0.7706 % / 1.9723 %
||T1||/||T2|| : 5.9546
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | -0.686253 |
| 3 3 | 1 1 | 39 | | 0.686253 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | 0.088210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.197238
Printed all double excitations greater than 0.033123
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2981 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3195 %
Double Excitation Contribution (+/-): 0.2125 % / 0.4680 %
||T1||/||T2|| : 12.0808
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 | | 0.929960 |
| 1 1 | 3 3 | 25 | | 0.292154 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.017770 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | (+) 573 | 0.018571 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | (+) 753 | 0.018571 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.199318
Printed all double excitations greater than 0.016499
*******************************************************************************
--------------------------
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. 16
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2232792721 6.0757380583
2 0.4318362190 11.7508612711
3 0.4600197988 12.5177754884
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.115615896693328
@@ 2 2 -123.907058949753335
@@ 2 3 -123.878875369990823
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0757 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6095 %
Double Excitation Contribution : 3.3905 %
||T1||/||T2|| : 5.3380
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 | | 0.945797 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 9 1 1 | 5 9 | 229 | 0.041866 |
| 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.042808 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.053630 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.047343 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.045317 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.062189 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.041987 |
| 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.045317 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.196580
Printed all double excitations greater than 0.036827
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8919 %
Double Excitation Contribution : 7.1081 %
||T1||/||T2|| : 3.6150
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | -0.291847 |
| 2 1 | 1 2 | 6 | | 0.883351 |
| 2 1 | 1 3 | 11 | | 0.197059 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 9 1 1 | 5 9 | 229 | -0.062514 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.086241 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | -0.090379 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.082313 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.060424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.192761
Printed all double excitations greater than 0.053322
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4278 %
Double Excitation Contribution : 6.5722 %
||T1||/||T2|| : 3.7704
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | 0.908879 |
| 2 1 | 1 2 | 6 | | 0.239434 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 2 3 3 | 15 24 | 659 | -0.062489 |
| 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.121825 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.100026 |
| 1 1 2 1 | 9 2 1 3 | 24 24 | 668 | 0.066648 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.193316
Printed all double excitations greater than 0.051273
*******************************************************************************
--------------------------
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. 16
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1128326833 3.0703334970
2 0.3879097715 10.5555618318
3 0.4350823549 11.8391931233
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.226062485448523
@@ 2 2 -123.950985397231463
@@ 2 3 -123.903812813814554
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6416 %
Double Excitation Contribution (+/-): 0.0843 % / 0.2741 %
||T1||/||T2|| : 16.6750
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 | | 0.964356 |
| 2 1 | 2 3 | 12 | | -0.245617 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 229 | -0.012199 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.012195 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.015225 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.014143 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.012154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.199641
Printed all double excitations greater than 0.011973
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5917 %
Double Excitation Contribution (+/-): 0.6925 % / 1.7158 %
||T1||/||T2|| : 6.3658
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 | | 0.948576 |
| 2 1 | 2 2 | 7 | | -0.201782 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 229 | 0.031571 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | -0.046709 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.049892 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.050435 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.197577
Printed all double excitations greater than 0.031037
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.8392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9713 %
Double Excitation Contribution (+/-): 0.5465 % / 1.4822 %
||T1||/||T2|| : 6.9494
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | 0.953147 |
| 1 2 | 3 1 | 18 | | 0.208037 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 2 3 3 | 15 24 | (-) 659 | 0.031833 |
| 2 1 1 1 | 2 3 2 3 | 7 25 | (-) 679 | 0.057088 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | (+) 684 | -0.043953 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | (-) 684 | 0.050797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.197961
Printed all double excitations greater than 0.028486
*******************************************************************************
--------------------------
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. 18
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2232792721 6.0757380583
2 0.4318362190 11.7508612711
3 0.4600197988 12.5177754884
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.115615896693328
@@ 3 2 -123.907058949753335
@@ 3 3 -123.878875369990809
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0757 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6095 %
Double Excitation Contribution : 3.3905 %
||T1||/||T2|| : 5.3380
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 | | 0.945797 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 9 1 1 | 5 9 | 229 | 0.041866 |
| 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.042808 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.062189 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.047343 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.045317 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.053630 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.041987 |
| 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.045317 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.196580
Printed all double excitations greater than 0.036827
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8919 %
Double Excitation Contribution : 7.1081 %
||T1||/||T2|| : 3.6150
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | -0.291847 |
| 3 1 | 1 2 | 6 | | 0.883351 |
| 3 1 | 1 3 | 11 | | 0.197059 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 9 1 1 | 5 9 | 229 | -0.062514 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.090379 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.060424 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | -0.086241 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.082313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.192761
Printed all double excitations greater than 0.053322
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4278 %
Double Excitation Contribution : 6.5722 %
||T1||/||T2|| : 3.7704
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.908879 |
| 3 1 | 1 2 | 6 | | 0.239434 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.100026 |
| 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.121825 |
| 4 1 2 1 | 2 5 1 3 | 17 27 | 745 | -0.062489 |
| 1 1 3 1 | 9 5 1 3 | 26 27 | 754 | 0.066648 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.193316
Printed all double excitations greater than 0.051273
*******************************************************************************
--------------------------
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. 18
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1128326833 3.0703334970
2 0.3879097715 10.5555618318
3 0.4350823549 11.8391931233
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.226062485448523
@@ 3 2 -123.950985397231477
@@ 3 3 -123.903812813814540
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6416 %
Double Excitation Contribution (+/-): 0.0843 % / 0.2741 %
||T1||/||T2|| : 16.6750
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 | | 0.964356 |
| 3 1 | 2 3 | 12 | | -0.245617 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 229 | -0.012199 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.012154 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.014143 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.015225 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.012195 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.199641
Printed all double excitations greater than 0.011973
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5917 %
Double Excitation Contribution (+/-): 0.6925 % / 1.7158 %
||T1||/||T2|| : 6.3658
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 | | 0.948576 |
| 3 1 | 2 2 | 7 | | -0.201782 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 229 | 0.031571 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.050435 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | 0.049892 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | 0.046709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.197577
Printed all double excitations greater than 0.031037
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.8392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9713 %
Double Excitation Contribution (+/-): 0.5465 % / 1.4822 %
||T1||/||T2|| : 6.9494
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.953147 |
| 1 3 | 3 1 | 20 | | 0.208037 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 6 2 3 | 9 28 | (-) 765 | 0.050797 |
| 3 1 1 1 | 4 6 3 3 | 14 28 | (-) 770 | 0.057088 |
| 4 1 2 1 | 2 5 1 3 | 17 27 | (-) 745 | 0.031833 |
| 4 1 1 2 | 2 6 2 1 | 4 21 | (+) 1528 | 0.043953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.197961
Printed all double excitations greater than 0.028486
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1488
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no.307
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3021898364 8.2230037437
2 0.3035922361 8.2611649809
3 0.6941138832 18.8877995610
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.036705332316387
@@ 4 2 -124.035302932613064
@@ 4 3 -123.644781285565827
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2230 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0242 %
Double Excitation Contribution : 8.9758 %
||T1||/||T2|| : 3.1845
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 | | 0.664361 |
| 3 2 | 1 1 | 7 | | 0.664361 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.107127 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.099028 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.099028 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.107127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.190813
Printed all double excitations greater than 0.059919
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7600 %
Double Excitation Contribution : 8.2400 %
||T1||/||T2|| : 3.3371
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 | | 0.666966 |
| 3 2 | 1 1 | 7 | | -0.666966 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.095001 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.095001 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.095001 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.095001 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.191583
Printed all double excitations greater than 0.057411
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.8878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4022 %
Double Excitation Contribution : 9.5978 %
||T1||/||T2|| : 3.0690
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 13 | | 0.661394 |
| 3 2 | 2 1 | 8 | | 0.661394 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 11 2 2 | 4 22 | 1124 | -0.097944 |
| 3 1 2 1 | 5 9 1 2 | 11 20 | 1099 | -0.062085 |
| 2 1 3 1 | 4 10 1 2 | 15 21 | 1119 | -0.105853 |
| 4 2 1 2 | 2 1 1 1 | 2 34 | 1314 | -0.062085 |
| 4 2 1 2 | 2 2 3 1 | 6 35 | 1334 | -0.097944 |
| 3 2 2 2 | 5 2 1 1 | 11 35 | 1339 | -0.105853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.190160
Printed all double excitations greater than 0.061961
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2960
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2968015163 8.0763800930
2 0.3024832612 8.2309882366
3 0.6956516268 18.9296436930
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.042093652499915
@@ 4 2 -124.036411907592651
@@ 4 3 -123.643243541964168
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2570 %
Double Excitation Contribution (+/-): 0.7706 % / 1.9724 %
||T1||/||T2|| : 5.9545
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 | | 0.686249 |
| 3 2 | 1 1 | 7 | | 0.686249 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.046202 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.042013 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.042013 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.046202 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.197238
Printed all double excitations greater than 0.033124
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0012 %
Double Excitation Contribution (+/-): 0.7918 % / 2.2070 %
||T1||/||T2|| : 5.6874
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 | | 0.685852 |
| 3 2 | 1 1 | 7 | | -0.685852 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.052977 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.044591 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.044591 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.052977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.196978
Printed all double excitations greater than 0.034634
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9296 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4641 %
Double Excitation Contribution (+/-): 1.0891 % / 2.4468 %
||T1||/||T2|| : 5.2231
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 13 | | 0.683619 |
| 3 2 | 2 1 | 8 | | 0.683619 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 11 2 2 | 4 22 | (-) 1124 | 0.049376 |
| 3 1 2 1 | 4 8 1 2 | 10 19 | (+) 1082 | 0.040275 |
| 2 1 3 1 | 4 10 1 2 | 15 21 | (-) 1119 | 0.053466 |
| 4 2 1 2 | 2 2 3 1 | 6 35 | (+) 1334 | -0.040275 |
| 4 2 1 2 | 2 2 3 1 | 6 35 | (-) 1334 | 0.049376 |
| 3 2 2 2 | 5 2 1 1 | 11 35 | (-) 1339 | 0.053466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.196432
Printed all double excitations greater than 0.037608
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 43
Number of t2 amplitudes : 1894
Total number of amplitudes in ccsd : 1937
Iter. 1: Coupled cluster RSTAR energy : -124.3388951687575457
Iter. 1: Coupled cluster CCSD energy : -124.3348266139651912
Iter. 2: Coupled cluster CCSD energy : -124.3430507641093357
Iter. 3: Coupled cluster CCSD energy : -124.3470284842553184
Iter. 4: Coupled cluster CCSD energy : -124.3466398997661742
Iter. 5: Coupled cluster CCSD energy : -124.3466421407773765
Iter. 6: Coupled cluster CCSD energy : -124.3465481764771567
Iter. 7: Coupled cluster CCSD energy : -124.3465294435618773
Iter. 8: Coupled cluster CCSD energy : -124.3465277404534390
Iter. 9: Coupled cluster CCSD energy : -124.3465289476185518
Iter. 10: Coupled cluster CCSD energy : -124.3465285048704629
Iter. 11: Coupled cluster CCSD energy : -124.3465287837585720
Iter. 12: Coupled cluster CCSD energy : -124.3465287338351999
Iter. 13: Coupled cluster CCSD energy : -124.3465287152584011
Iter. 14: Coupled cluster CCSD energy : -124.3465286963462404
Iter. 15: Coupled cluster CCSD energy : -124.3465286925308249
CCSD energy converged to within 0.10D-07 is -124.346528692531
Final 2-norm of the CC vector function: 4.51420923D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0702489707
Total RSTAR energy: -124.3388951688
Total CCSD energy: -124.3465286925
+--------------------------------------------+
! 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 0.3184438548 8.6652980835
2 0.3498750171 9.5205835148
3 0.4126469111 11.2286936413
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.028084837684588
@@ 1 2 -123.996653675466462
@@ 1 3 -123.933881781421263
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6653 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9243 %
Double Excitation Contribution : 8.0757 %
||T1||/||T2|| : 3.3739
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.667452 |
| 3 3 | 1 1 | 39 | | -0.667452 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.067949 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.067949 |
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.072904 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.072904 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.075601 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.075601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.191754
Printed all double excitations greater than 0.056835
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5813 %
Double Excitation Contribution : 6.4187 %
||T1||/||T2|| : 3.8183
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 | | 0.510394 |
| 2 2 | 1 1 | 34 | | 0.556848 |
| 3 3 | 1 1 | 39 | | 0.556848 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.063139 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.063139 |
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.058703 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.087513 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.058703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9504
Printed all single excitations greater than 0.193475
Printed all double excitations greater than 0.050670
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.2287 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.9037 %
Double Excitation Contribution : 12.0963 %
||T1||/||T2|| : 2.6957
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 | | 0.727597 |
| 2 2 | 1 1 | 34 | | -0.392825 |
| 3 3 | 1 1 | 39 | | -0.392825 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.074604 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.158297 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.096491 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.158297 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.096491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9552
Printed all single excitations greater than 0.187514
Printed all double excitations greater than 0.069559
--------------------------
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 0.3011442002 8.1945505332
2 0.3116255721 8.4797631708
3 0.3129529347 8.5158825456
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.045384492367660
@@ 1 2 -124.034903120476912
@@ 1 3 -124.033575757835408
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1946 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7353 %
Double Excitation Contribution (+/-): 0.9771 % / 1.2877 %
||T1||/||T2|| : 6.5693
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.685483 |
| 3 3 | 1 1 | 39 | | 0.685483 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.037969 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.035044 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.037969 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.035044 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.048219 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.197722
Printed all double excitations greater than 0.030098
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9707 %
Double Excitation Contribution (+/-): 0.1643 % / 0.8650 %
||T1||/||T2|| : 9.8055
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 | | 0.937565 |
| 1 1 | 3 3 | 25 | | 0.298968 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.024249 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.020752 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.020752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.198968
Printed all double excitations greater than 0.020291
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5159 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5953 %
Double Excitation Contribution (+/-): 0.6695 % / 1.7352 %
||T1||/||T2|| : 6.3707
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | -0.687233 |
| 3 3 | 1 1 | 39 | | 0.687233 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | -0.037322 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.036193 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.037322 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.036193 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | 0.058127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.197581
Printed all double excitations greater than 0.031014
*******************************************************************************
--------------------------
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 0.2251384271 6.1263282392
2 0.4353281702 11.8458820956
3 0.4619166132 12.5693904358
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.121390265470879
@@ 2 2 -123.911200522370876
@@ 2 3 -123.884612079290875
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4026 %
Double Excitation Contribution : 5.5974 %
||T1||/||T2|| : 4.1067
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 | | 0.936204 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.057341 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.103768 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.063483 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.064631 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.048483 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.054915 |
| 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.064631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9530
Printed all single excitations greater than 0.194322
Printed all double excitations greater than 0.047318
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.0253 %
Double Excitation Contribution : 11.9747 %
||T1||/||T2|| : 2.7113
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | -0.364798 |
| 2 1 | 1 2 | 6 | | 0.835793 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.085354 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.146143 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.079656 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.150111 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.076402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9460
Printed all single excitations greater than 0.187644
Printed all double excitations greater than 0.069209
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9303 %
Double Excitation Contribution : 8.0697 %
||T1||/||T2|| : 3.3752
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | 0.870564 |
| 1 2 | 3 1 | 18 | | 0.210379 |
| 2 1 | 1 2 | 6 | | 0.308393 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.091905 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.067783 |
| 1 1 2 1 | 9 2 1 3 | 24 24 | 668 | 0.111409 |
| 1 1 2 1 | 11 2 1 3 | 26 24 | 670 | 0.067581 |
| 4 3 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.070754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.191761
Printed all double excitations greater than 0.056814
*******************************************************************************
--------------------------
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 0.1217886316 3.3140372467
2 0.3941607948 10.7256608277
3 0.4348738504 11.8335194261
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.224740060936981
@@ 2 2 -123.952367897734945
@@ 2 3 -123.911654842129806
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4329 %
Double Excitation Contribution (+/-): 0.0777 % / 0.4894 %
||T1||/||T2|| : 13.2410
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 | | 0.963302 |
| 2 1 | 2 3 | 12 | | -0.246232 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.024699 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.019883 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.019441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.199432
Printed all double excitations greater than 0.015062
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1838 %
Double Excitation Contribution (+/-): 0.5198 % / 2.2964 %
||T1||/||T2|| : 5.8744
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 | | 0.940800 |
| 2 1 | 2 2 | 7 | | -0.202547 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.054999 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.048048 |
| 1 1 2 1 | 1 9 1 1 | 16 9 | (-) 240 | -0.042441 |
| 1 1 2 1 | 7 5 1 2 | 22 16 | (+) 442 | -0.038122 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.040518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.197164
Printed all double excitations greater than 0.033563
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.8335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7660 %
Double Excitation Contribution (+/-): 0.3308 % / 1.9032 %
||T1||/||T2|| : 6.6153
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | 0.939793 |
| 1 2 | 3 1 | 18 | | 0.239386 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 2 3 | 7 25 | (-) 679 | 0.046054 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | (-) 684 | 0.037841 |
| 1 1 2 1 | 9 2 1 3 | 24 24 | (-) 668 | -0.047000 |
| 1 1 2 1 | 11 2 1 3 | 26 24 | (-) 670 | -0.033473 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.197753
Printed all double excitations greater than 0.029893
*******************************************************************************
--------------------------
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 0.2251384271 6.1263282392
2 0.4353281702 11.8458820956
3 0.4619166132 12.5693904358
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.121390265470879
@@ 3 2 -123.911200522370891
@@ 3 3 -123.884612079290875
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4026 %
Double Excitation Contribution : 5.5974 %
||T1||/||T2|| : 4.1067
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 | | 0.936204 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.057341 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.048483 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.103768 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.063483 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.064631 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.054915 |
| 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.064631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9530
Printed all single excitations greater than 0.194322
Printed all double excitations greater than 0.047318
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.0253 %
Double Excitation Contribution : 11.9747 %
||T1||/||T2|| : 2.7113
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | -0.364798 |
| 3 1 | 1 2 | 6 | | 0.835793 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.085354 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.146143 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.079656 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.076402 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.150111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9460
Printed all single excitations greater than 0.187644
Printed all double excitations greater than 0.069209
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9303 %
Double Excitation Contribution : 8.0697 %
||T1||/||T2|| : 3.3752
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.870564 |
| 1 3 | 3 1 | 20 | | 0.210379 |
| 3 1 | 1 2 | 6 | | 0.308393 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.067783 |
| 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.091905 |
| 1 1 3 1 | 9 5 1 3 | 26 27 | 754 | 0.111409 |
| 1 1 3 1 | 11 5 1 3 | 28 27 | 756 | 0.067581 |
| 2 1 3 2 | 4 5 1 1 | 15 20 | 1523 | -0.070754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.191761
Printed all double excitations greater than 0.056814
*******************************************************************************
--------------------------
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 0.1217886316 3.3140372467
2 0.3941607948 10.7256608277
3 0.4348738504 11.8335194261
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.224740060936981
@@ 3 2 -123.952367897734945
@@ 3 3 -123.911654842129806
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4329 %
Double Excitation Contribution (+/-): 0.0777 % / 0.4894 %
||T1||/||T2|| : 13.2410
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 | | 0.963302 |
| 3 1 | 2 3 | 12 | | -0.246232 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.024699 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.019883 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.019441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.199432
Printed all double excitations greater than 0.015062
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1838 %
Double Excitation Contribution (+/-): 0.5198 % / 2.2964 %
||T1||/||T2|| : 5.8744
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 | | 0.940800 |
| 3 1 | 2 2 | 7 | | -0.202547 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.054999 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.048048 |
| 4 1 2 1 | 1 9 1 1 | 16 9 | (-) 240 | -0.042441 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.040518 |
| 1 1 3 1 | 5 5 1 2 | 22 16 | (+) 442 | -0.038122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.197164
Printed all double excitations greater than 0.033563
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.8335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7660 %
Double Excitation Contribution (+/-): 0.3308 % / 1.9032 %
||T1||/||T2|| : 6.6153
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.939793 |
| 1 3 | 3 1 | 20 | | 0.239386 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 6 2 3 | 9 28 | (-) 765 | 0.037841 |
| 3 1 1 1 | 4 6 3 3 | 14 28 | (-) 770 | 0.046054 |
| 1 1 3 1 | 9 5 1 3 | 26 27 | (-) 754 | -0.047000 |
| 1 1 3 1 | 11 5 1 3 | 28 27 | (-) 756 | -0.033473 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.197753
Printed all double excitations greater than 0.029893
*******************************************************************************
--------------------------
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 0.3184410035 8.6652204954
2 0.3222664536 8.7693162879
3 0.4306372154 11.7182347227
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.028087688995072
@@ 4 2 -124.024262238895076
@@ 4 3 -123.915891477153181
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9068 %
Double Excitation Contribution : 10.0932 %
||T1||/||T2|| : 2.9846
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 | | 0.660087 |
| 3 2 | 1 1 | 7 | | 0.660087 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.149541 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.075805 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | 0.067214 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.068395 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.068395 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | 0.067214 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.075805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.189638
Printed all double excitations greater than 0.063540
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0321 %
Double Excitation Contribution : 6.9679 %
||T1||/||T2|| : 3.6540
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 | | 0.671649 |
| 3 2 | 1 1 | 7 | | -0.671649 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.065826 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | -0.068984 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.065826 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.065826 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | 0.068984 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.065826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.192906
Printed all double excitations greater than 0.052794
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.7182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.4683 %
Double Excitation Contribution : 93.5317 %
||T1||/||T2|| : 0.2630
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 | | 0.121079 |
| 3 2 | 1 1 | 7 | | 0.121079 |
| 4 1 | 1 3 | 5 | | 0.185713 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.906187 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.213946 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.213946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.050866
Printed all double excitations greater than 0.193424
*******************************************************************************
--------------------------
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 0.3129550666 8.5159405569
2 0.3164904146 8.6121422715
3 0.4013884074 10.9223341718
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.033573625959136
@@ 4 2 -124.030038277893354
@@ 4 3 -123.945140285107755
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5159 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5954 %
Double Excitation Contribution (+/-): 0.6693 % / 1.7353 %
||T1||/||T2|| : 6.3709
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 | | 0.687234 |
| 3 2 | 1 1 | 7 | | 0.687234 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.031913 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.037315 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | -0.036196 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | 0.037315 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | -0.036196 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.031913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.197581
Printed all double excitations greater than 0.031013
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2911 %
Double Excitation Contribution (+/-): 0.7016 % / 3.0073 %
||T1||/||T2|| : 5.0953
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 | | 0.683276 |
| 3 2 | 1 1 | 7 | | -0.683276 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.095925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.196256
Printed all double excitations greater than 0.038517
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.8385 %
Double Excitation Contribution (+/-): 2.4126 % / 79.7489 %
||T1||/||T2|| : 0.4660
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 | | 0.294335 |
| 3 2 | 1 1 | 7 | | -0.294335 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.831491 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.209501 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.209501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.084471
Printed all double excitations greater than 0.181286
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 43
Number of t2 amplitudes : 1894
Total number of amplitudes in ccsd : 1937
Iter. 1: Coupled cluster RSTAR energy : -124.3465286925308249
Iter. 1: Coupled cluster CC3 energy : -124.3558013868818080
Iter. 2: Coupled cluster CC3 energy : -124.3550201583696833
Iter. 3: Coupled cluster CC3 energy : -124.3558453898775014
Iter. 4: Coupled cluster CC3 energy : -124.3560747219085130
Iter. 5: Coupled cluster CC3 energy : -124.3560866291340403
Iter. 6: Coupled cluster CC3 energy : -124.3560719294333836
Iter. 7: Coupled cluster CC3 energy : -124.3560727360521412
Iter. 8: Coupled cluster CC3 energy : -124.3560724307768197
Iter. 9: Coupled cluster CC3 energy : -124.3560724566655580
Iter. 10: Coupled cluster CC3 energy : -124.3560724462153644
Iter. 11: Coupled cluster CC3 energy : -124.3560724192505944
Iter. 12: Coupled cluster CC3 energy : -124.3560724150652845
CC3 energy converged to within 0.10D-07 is -124.356072415065
Final 2-norm of the CC vector function: 1.21749820D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0702489707
Total RSTAR energy: -124.3465286925
Total CC3 energy: -124.3560724151
+--------------------------------------------+
! 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= 0.412647
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3088820230 8.4051074030
2 0.3309522575 9.0056690328
3 0.3949024820 10.7458431621
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.047190392078519
@@ 1 2 -124.025120157610459
@@ 1 3 -123.961169933104543
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.9627 %
Double Excitation Contribution : 13.0373 %
||T1||/||T2|| : 2.5827
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.647535 |
| 3 3 | 1 1 | 39 | | -0.647535 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.097967 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.097967 |
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.117544 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.117544 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.091933 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.091933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9499
Printed all single excitations greater than 0.186508
Printed all double excitations greater than 0.072214
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.9175 %
Double Excitation Contribution : 13.0825 %
||T1||/||T2|| : 2.5776
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 | | 0.492598 |
| 2 2 | 1 1 | 34 | | 0.534531 |
| 3 3 | 1 1 | 39 | | 0.534531 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.095265 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.095265 |
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.105023 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.185431 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.105023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9427
Printed all single excitations greater than 0.186459
Printed all double excitations greater than 0.072340
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7458 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.8038 %
Double Excitation Contribution : 89.1962 %
||T1||/||T2|| : 0.3480
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 4 3 | 26 | | 0.210851 |
| 2 2 | 1 1 | 34 | | 0.174600 |
| 3 3 | 1 1 | 39 | | -0.174600 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.593076 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.266612 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.593076 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | -0.266612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.065738
Printed all double excitations greater than 0.188888
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= 0.394902
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.309031 8.409169
2 0.331243 9.013588
3 0.395210 10.754201
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= 0.395210
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.309031 8.409155
2 0.331240 9.013508
3 0.395204 10.754058
Converged root to diff. 0.000005 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -123.960868045357515
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.0280 %
Double Excitation Contribution : 12.9720 %
||T1||/||T2|| : 2.5902
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.647794 |
| 3 3 | 1 1 | 39 | | -0.647794 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.097667 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.097667 |
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.116972 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.116972 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.091687 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.091687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9500
Printed all single excitations greater than 0.186578
Printed all double excitations greater than 0.072033
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.0318 %
Double Excitation Contribution : 12.9682 %
||T1||/||T2|| : 2.5906
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 | | 0.492514 |
| 2 2 | 1 1 | 34 | | 0.535109 |
| 3 3 | 1 1 | 39 | | 0.535109 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.094895 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.094895 |
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.104378 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.183886 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.104378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9428
Printed all single excitations greater than 0.186582
Printed all double excitations greater than 0.072023
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.8122 %
Double Excitation Contribution : 89.1878 %
||T1||/||T2|| : 0.3482
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 4 3 | 26 | | 0.211120 |
| 2 2 | 1 1 | 34 | | 0.174572 |
| 3 3 | 1 1 | 39 | | -0.174572 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.593172 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.266733 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.593172 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | -0.266733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.065764
Printed all double excitations greater than 0.188879
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= 0.331240
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.309546 8.423171
2 0.332217 9.040088
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= 0.332217
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.309538 8.422947
2 0.332202 9.039663
Converged root to diff. 0.000016 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.023870888867279
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.2434 %
Double Excitation Contribution : 12.7566 %
||T1||/||T2|| : 2.6152
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.648657 |
| 3 3 | 1 1 | 39 | | -0.648657 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.096490 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.096490 |
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.115112 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.115112 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.091058 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.091058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9504
Printed all single excitations greater than 0.186808
Printed all double excitations greater than 0.071433
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.4183 %
Double Excitation Contribution : 12.5817 %
||T1||/||T2|| : 2.6359
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 | | 0.492950 |
| 2 2 | 1 1 | 34 | | 0.536731 |
| 3 3 | 1 1 | 39 | | 0.536731 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.093567 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.093567 |
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.102158 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.178749 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.102158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9431
Printed all single excitations greater than 0.186996
Printed all double excitations greater than 0.070941
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.309538
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.309716 8.427797
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.309716
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.309716 8.427793
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.046356705738603
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.3206 %
Double Excitation Contribution : 12.6794 %
||T1||/||T2|| : 2.6243
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.648965 |
| 3 3 | 1 1 | 39 | | -0.648965 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.096110 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.096110 |
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.114465 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.114465 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.090754 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.090754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9505
Printed all single excitations greater than 0.186891
Printed all double excitations greater than 0.071216
--------------------------
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= 0.312953
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2976534237 8.0995616738
2 0.3054098380 8.3106244439
3 0.3072865195 8.3616915442
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.058418991363382
@@ 1 2 -124.050662577043013
@@ 1 3 -124.048785895581830
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0996 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9606 %
Double Excitation Contribution (+/-): 2.1480 % / 1.8914 %
||T1||/||T2|| : 4.8740
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.676871 |
| 3 3 | 1 1 | 39 | | 0.676871 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.052515 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.047903 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.052515 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.047903 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.092293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.195919
Printed all double excitations greater than 0.040196
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3106 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4985 %
Double Excitation Contribution (+/-): 0.2518 % / 1.2497 %
||T1||/||T2|| : 8.0994
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 | | 0.938049 |
| 1 1 | 3 3 | 25 | | 0.290004 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.025018 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.031753 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.031753 |
| 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | -0.027947 |
| 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | -0.027947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.198493
Printed all double excitations greater than 0.024507
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3617 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6276 %
Double Excitation Contribution (+/-): 1.1331 % / 3.2394 %
||T1||/||T2|| : 4.6766
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | -0.678882 |
| 3 3 | 1 1 | 39 | | 0.678882 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | -0.050818 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.051320 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.050818 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.051320 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | 0.103613 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.195579
Printed all double excitations greater than 0.041821
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= 0.307287
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.297683 8.100369
2 0.305438 8.311389
3 0.307323 8.362675
Converged root to diff. -0.000036 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -124.048749745844248
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1004 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9673 %
Double Excitation Contribution (+/-): 2.1433 % / 1.8894 %
||T1||/||T2|| : 4.8782
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.676899 |
| 3 3 | 1 1 | 39 | | 0.676899 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.052476 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.047877 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.052476 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.047877 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.092142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.195926
Printed all double excitations greater than 0.040163
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4992 %
Double Excitation Contribution (+/-): 0.2516 % / 1.2492 %
||T1||/||T2|| : 8.1013
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 | | 0.938030 |
| 1 1 | 3 3 | 25 | | 0.289994 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.025016 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.031748 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.031748 |
| 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | -0.027942 |
| 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | -0.027942 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.198494
Printed all double excitations greater than 0.024501
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6349 %
Double Excitation Contribution (+/-): 1.1312 % / 3.2339 %
||T1||/||T2|| : 4.6807
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | -0.678907 |
| 3 3 | 1 1 | 39 | | 0.678907 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | -0.050772 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.051291 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.050772 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.051291 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | 0.103453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.195586
Printed all double excitations greater than 0.041786
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= 0.305438
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.297679 8.100264
2 0.305444 8.311555
Converged root to diff. -0.000006 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.050628381767396
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9701 %
Double Excitation Contribution (+/-): 2.1408 % / 1.8890 %
||T1||/||T2|| : 4.8800
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.676922 |
| 3 3 | 1 1 | 39 | | 0.676922 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.052449 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.047864 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.052449 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.047864 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.092056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.195929
Printed all double excitations greater than 0.040149
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4993 %
Double Excitation Contribution (+/-): 0.2516 % / 1.2491 %
||T1||/||T2|| : 8.1017
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 | | 0.938037 |
| 1 1 | 3 3 | 25 | | 0.289995 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.025016 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.031742 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.031742 |
| 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | -0.027939 |
| 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | -0.027939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.198494
Printed all double excitations greater than 0.024500
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.297679
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.297707 8.101019
Converged root to diff. -0.000028 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.058365434851396
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9805 %
Double Excitation Contribution (+/-): 2.1331 % / 1.8864 %
||T1||/||T2|| : 4.8866
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.676965 |
| 3 3 | 1 1 | 39 | | 0.676965 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.052387 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.047809 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.052387 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.047809 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.091788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.195939
Printed all double excitations greater than 0.040097
*******************************************************************************
--------------------------
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= 0.461917
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2230599064 6.0697688159
2 0.4157446784 11.3129881779
3 0.4555831875 12.3970491549
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.133012508627147
@@ 2 2 -123.940327736637883
@@ 2 3 -123.900489227555823
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3302 %
Double Excitation Contribution : 6.6698 %
||T1||/||T2|| : 3.7407
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 | | 0.933464 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.063954 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.059220 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.109190 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.065629 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.065599 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.070136 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.056466 |
| 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.065599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.193215
Printed all double excitations greater than 0.051652
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.5850 %
Double Excitation Contribution : 28.4150 %
||T1||/||T2|| : 1.5872
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | -0.226233 |
| 2 1 | 1 2 | 6 | | 0.788877 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.124353 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.149440 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.325694 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.190927 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.153434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9367
Printed all single excitations greater than 0.169216
Printed all double excitations greater than 0.106611
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.5077 %
Double Excitation Contribution : 19.4923 %
||T1||/||T2|| : 2.0323
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | 0.835659 |
| 1 2 | 3 1 | 18 | | 0.220959 |
| 2 1 | 1 2 | 6 | | 0.206095 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.133878 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.112250 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.104895 |
| 1 1 2 1 | 9 2 1 3 | 24 24 | 668 | 0.157602 |
| 4 3 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.233320 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.179452
Printed all double excitations greater than 0.088300
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= 0.455583
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223081 6.070333
2 0.415854 11.315963
3 0.455634 12.398421
Converged root to diff. -0.000050 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -123.900438799419220
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3342 %
Double Excitation Contribution : 6.6658 %
||T1||/||T2|| : 3.7419
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 | | 0.933478 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.063929 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.059134 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.109189 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.065636 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.065594 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.070050 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.056461 |
| 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.065594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.193219
Printed all double excitations greater than 0.051636
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.6722 %
Double Excitation Contribution : 28.3278 %
||T1||/||T2|| : 1.5906
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | -0.226782 |
| 2 1 | 1 2 | 6 | | 0.789233 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.124229 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.149458 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.325016 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.190338 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.153087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9367
Printed all single excitations greater than 0.169319
Printed all double excitations greater than 0.106448
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3984 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.5901 %
Double Excitation Contribution : 19.4099 %
||T1||/||T2|| : 2.0376
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | 0.835968 |
| 1 2 | 3 1 | 18 | | 0.220994 |
| 2 1 | 1 2 | 6 | | 0.206704 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.133724 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.112053 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.104454 |
| 1 1 2 1 | 9 2 1 3 | 24 24 | 668 | 0.157417 |
| 4 3 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.232358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.179544
Printed all double excitations greater than 0.088113
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= 0.415854
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223206 6.073743
2 0.416526 11.334249
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= 0.416526
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223204 6.073692
2 0.416515 11.333937
Converged root to diff. 0.000011 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -123.939557869251004
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0737 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3607 %
Double Excitation Contribution : 6.6393 %
||T1||/||T2|| : 3.7499
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 | | 0.933572 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.063758 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.058526 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.109149 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.065641 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.065581 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.069480 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.056435 |
| 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.065581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.193247
Printed all double excitations greater than 0.051534
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.2275 %
Double Excitation Contribution : 27.7725 %
||T1||/||T2|| : 1.6127
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | -0.230197 |
| 2 1 | 1 2 | 6 | | 0.791526 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.123677 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.150667 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.320180 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.186519 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.150511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9367
Printed all single excitations greater than 0.169973
Printed all double excitations greater than 0.105399
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.223204
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223753 6.088620
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.223753
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223751 6.088585
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -124.132321036435897
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4735 %
Double Excitation Contribution : 6.5265 %
||T1||/||T2|| : 3.7845
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 | | 0.933953 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.063051 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.056036 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.108898 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.065599 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.065515 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.067120 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.056319 |
| 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.065515 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.193363
Printed all double excitations greater than 0.051094
*******************************************************************************
--------------------------
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= 0.434874
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1223144880 3.3283465288
2 0.3806191398 10.3571736511
3 0.4207475637 11.4491236108
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.233757927015631
@@ 2 2 -123.975453275252136
@@ 2 3 -123.935324851383342
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3283 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2479 %
Double Excitation Contribution (+/-): 0.1113 % / 0.6408 %
||T1||/||T2|| : 11.4874
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 | | 0.964103 |
| 2 1 | 2 3 | 12 | | -0.239119 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.018836 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.028239 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.020752 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.021014 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.021316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.199246
Printed all double excitations greater than 0.017345
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9633 %
Double Excitation Contribution (+/-): 2.7646 % / 8.2720 %
||T1||/||T2|| : 2.8391
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 | | 0.908708 |
| 2 1 | 2 2 | 7 | | -0.197831 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.074533 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.137488 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.160010 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.151077 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.188641
Printed all double excitations greater than 0.066443
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.4491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 57.9493 %
Double Excitation Contribution (+/-): 11.7033 % / 30.3475 %
||T1||/||T2|| : 1.1739
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | 0.571096 |
| 1 2 | 3 1 | 18 | | 0.170561 |
| 2 1 | 1 2 | 6 | | 0.440325 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.143414 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | -0.311233 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.251051 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.388268 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9383
Printed all single excitations greater than 0.152249
Printed all double excitations greater than 0.129693
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= 0.420748
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.122338 3.328996
2 0.380890 10.364537
3 0.421309 11.464407
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= 0.421309
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.122338 3.328983
2 0.380887 10.364459
3 0.421295 11.464012
Converged root to diff. 0.000015 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -123.934777710455293
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2493 %
Double Excitation Contribution (+/-): 0.1110 % / 0.6397 %
||T1||/||T2|| : 11.4980
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 | | 0.964099 |
| 2 1 | 2 3 | 12 | | -0.239160 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.018783 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.028238 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.020746 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.021010 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.021262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.199248
Printed all double excitations greater than 0.017329
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2034 %
Double Excitation Contribution (+/-): 2.6890 % / 8.1075 %
||T1||/||T2|| : 2.8744
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 | | 0.909929 |
| 2 1 | 2 2 | 7 | | -0.198104 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.074432 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.134976 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.157656 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.148566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.188895
Printed all double excitations greater than 0.065716
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.4640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 58.4724 %
Double Excitation Contribution (+/-): 11.5316 % / 29.9960 %
||T1||/||T2|| : 1.1866
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | 0.586736 |
| 1 2 | 3 1 | 18 | | 0.174559 |
| 2 1 | 1 2 | 6 | | 0.425073 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.143535 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | -0.309014 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.249643 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.385745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9395
Printed all single excitations greater than 0.152934
Printed all double excitations greater than 0.128884
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= 0.380887
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.122403 3.330743
2 0.381583 10.383390
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= 0.381583
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.122402 3.330730
2 0.381583 10.383398
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -123.974489550223950
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2533 %
Double Excitation Contribution (+/-): 0.1102 % / 0.6365 %
||T1||/||T2|| : 11.5292
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 | | 0.964079 |
| 2 1 | 2 3 | 12 | | -0.239325 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.018630 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.028211 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.020737 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.020997 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.021099 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.199252
Printed all double excitations greater than 0.017282
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3834 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8441 %
Double Excitation Contribution (+/-): 2.4876 % / 7.6683 %
||T1||/||T2|| : 2.9743
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 | | 0.913141 |
| 2 1 | 2 2 | 7 | | -0.198940 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.074299 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.128082 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.150958 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.141624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.189572
Printed all double excitations greater than 0.063737
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.122402
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.122765 3.340601
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.122765
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.122765 3.340596
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -124.233307752820750
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2758 %
Double Excitation Contribution (+/-): 0.1059 % / 0.6183 %
||T1||/||T2|| : 11.7080
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 | | 0.963989 |
| 2 1 | 2 3 | 12 | | -0.240130 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.017818 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.028012 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.020680 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.020914 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.020194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.199274
Printed all double excitations greater than 0.017020
*******************************************************************************
--------------------------
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= 0.461917
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2230599064 6.0697688159
2 0.4157446784 11.3129881779
3 0.4555831875 12.3970491549
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.133012508627147
@@ 3 2 -123.940327736637883
@@ 3 3 -123.900489227555823
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3302 %
Double Excitation Contribution : 6.6698 %
||T1||/||T2|| : 3.7407
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 | | 0.933464 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.063954 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.070136 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.109190 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.065629 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.065599 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.059220 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.056466 |
| 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.065599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.193215
Printed all double excitations greater than 0.051652
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.5850 %
Double Excitation Contribution : 28.4150 %
||T1||/||T2|| : 1.5872
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | -0.226233 |
| 3 1 | 1 2 | 6 | | 0.788877 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.124353 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.149440 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.190927 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.325694 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.153434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9367
Printed all single excitations greater than 0.169216
Printed all double excitations greater than 0.106611
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.5077 %
Double Excitation Contribution : 19.4923 %
||T1||/||T2|| : 2.0323
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.835659 |
| 1 3 | 3 1 | 20 | | 0.220959 |
| 3 1 | 1 2 | 6 | | 0.206095 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.112250 |
| 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.133878 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.104895 |
| 1 1 3 1 | 9 5 1 3 | 26 27 | 754 | 0.157602 |
| 2 1 3 2 | 4 5 1 1 | 15 20 | 1523 | -0.233320 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.179452
Printed all double excitations greater than 0.088300
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= 0.455583
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223081 6.070333
2 0.415854 11.315963
3 0.455634 12.398421
Converged root to diff. -0.000050 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -123.900438799419220
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3342 %
Double Excitation Contribution : 6.6658 %
||T1||/||T2|| : 3.7419
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 | | 0.933478 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.063929 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.070050 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.109189 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.065636 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.065594 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.059134 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.056461 |
| 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.065594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.193219
Printed all double excitations greater than 0.051636
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.6722 %
Double Excitation Contribution : 28.3278 %
||T1||/||T2|| : 1.5906
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | -0.226782 |
| 3 1 | 1 2 | 6 | | 0.789233 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.124229 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.149458 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.190338 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.325016 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.153087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9367
Printed all single excitations greater than 0.169319
Printed all double excitations greater than 0.106448
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3984 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.5901 %
Double Excitation Contribution : 19.4099 %
||T1||/||T2|| : 2.0376
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.835968 |
| 1 3 | 3 1 | 20 | | 0.220994 |
| 3 1 | 1 2 | 6 | | 0.206704 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.112053 |
| 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.133724 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.104454 |
| 1 1 3 1 | 9 5 1 3 | 26 27 | 754 | 0.157417 |
| 2 1 3 2 | 4 5 1 1 | 15 20 | 1523 | -0.232358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.179544
Printed all double excitations greater than 0.088113
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= 0.415854
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223206 6.073743
2 0.416526 11.334249
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= 0.416526
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223204 6.073692
2 0.416515 11.333937
Converged root to diff. 0.000011 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -123.939557869251004
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0737 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3607 %
Double Excitation Contribution : 6.6393 %
||T1||/||T2|| : 3.7499
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 | | 0.933572 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.063758 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.069480 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.109149 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.065641 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.065581 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.058526 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.056435 |
| 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.065581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.193247
Printed all double excitations greater than 0.051534
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.2275 %
Double Excitation Contribution : 27.7725 %
||T1||/||T2|| : 1.6127
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | -0.230197 |
| 3 1 | 1 2 | 6 | | 0.791526 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.123677 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.150667 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.186519 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.320180 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.150511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9367
Printed all single excitations greater than 0.169973
Printed all double excitations greater than 0.105399
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.223204
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223753 6.088620
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.223753
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223751 6.088585
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -124.132321036435897
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4735 %
Double Excitation Contribution : 6.5265 %
||T1||/||T2|| : 3.7845
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 | | 0.933953 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.063051 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.067120 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.108898 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.065599 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.065515 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.056036 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.056319 |
| 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.065515 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.193363
Printed all double excitations greater than 0.051094
*******************************************************************************
--------------------------
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= 0.434874
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1223144880 3.3283465288
2 0.3806191398 10.3571736511
3 0.4207475637 11.4491236108
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.233757927015631
@@ 3 2 -123.975453275252136
@@ 3 3 -123.935324851383342
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3283 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2479 %
Double Excitation Contribution (+/-): 0.1113 % / 0.6408 %
||T1||/||T2|| : 11.4874
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 | | 0.964103 |
| 3 1 | 2 3 | 12 | | -0.239119 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.028239 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.020752 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.021014 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.018836 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.021316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.199246
Printed all double excitations greater than 0.017345
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9633 %
Double Excitation Contribution (+/-): 2.7646 % / 8.2720 %
||T1||/||T2|| : 2.8391
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 | | 0.908708 |
| 3 1 | 2 2 | 7 | | -0.197831 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.074533 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.160010 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.137488 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.151077 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.188641
Printed all double excitations greater than 0.066443
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.4491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 57.9493 %
Double Excitation Contribution (+/-): 11.7033 % / 30.3475 %
||T1||/||T2|| : 1.1739
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.571096 |
| 1 3 | 3 1 | 20 | | 0.170561 |
| 3 1 | 1 2 | 6 | | 0.440325 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.251051 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | -0.143414 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | 0.311233 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.388268 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9383
Printed all single excitations greater than 0.152249
Printed all double excitations greater than 0.129693
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= 0.420748
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.122338 3.328996
2 0.380890 10.364537
3 0.421309 11.464407
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= 0.421309
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.122338 3.328983
2 0.380887 10.364459
3 0.421295 11.464012
Converged root to diff. 0.000015 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -123.934777710455293
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2493 %
Double Excitation Contribution (+/-): 0.1110 % / 0.6397 %
||T1||/||T2|| : 11.4980
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 | | 0.964099 |
| 3 1 | 2 3 | 12 | | -0.239160 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.028238 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.020746 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.021010 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.018783 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.021262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.199248
Printed all double excitations greater than 0.017329
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2034 %
Double Excitation Contribution (+/-): 2.6890 % / 8.1075 %
||T1||/||T2|| : 2.8744
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 | | 0.909929 |
| 3 1 | 2 2 | 7 | | -0.198104 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.074432 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.157656 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.134976 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.148566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.188895
Printed all double excitations greater than 0.065716
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.4640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 58.4724 %
Double Excitation Contribution (+/-): 11.5316 % / 29.9960 %
||T1||/||T2|| : 1.1866
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.586736 |
| 1 3 | 3 1 | 20 | | 0.174559 |
| 3 1 | 1 2 | 6 | | 0.425073 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.249643 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | -0.143535 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | 0.309014 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.385745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9395
Printed all single excitations greater than 0.152934
Printed all double excitations greater than 0.128884
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= 0.380887
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.122403 3.330743
2 0.381583 10.383390
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= 0.381583
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.122402 3.330730
2 0.381583 10.383398
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -123.974489550223950
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2533 %
Double Excitation Contribution (+/-): 0.1102 % / 0.6365 %
||T1||/||T2|| : 11.5292
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 | | 0.964079 |
| 3 1 | 2 3 | 12 | | -0.239325 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.028211 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.020737 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.020997 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.018630 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.021099 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.199252
Printed all double excitations greater than 0.017282
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3834 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8441 %
Double Excitation Contribution (+/-): 2.4876 % / 7.6683 %
||T1||/||T2|| : 2.9743
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 | | 0.913141 |
| 3 1 | 2 2 | 7 | | -0.198940 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.074299 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.150958 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.128082 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.141624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.189572
Printed all double excitations greater than 0.063737
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.122402
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.122765 3.340601
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.122765
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.122765 3.340596
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -124.233307752820750
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2758 %
Double Excitation Contribution (+/-): 0.1059 % / 0.6183 %
||T1||/||T2|| : 11.7080
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 | | 0.963989 |
| 3 1 | 2 3 | 12 | | -0.240130 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.028012 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.020680 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.020914 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.017818 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.020194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.199274
Printed all double excitations greater than 0.017020
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1488
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.430637
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3087241007 8.4008101203
2 0.3135507388 8.5321496240
3 0.3945827348 10.7371424004
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.047348314317759
@@ 4 2 -124.042521676221881
@@ 4 3 -123.961489680222343
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.1305 %
Double Excitation Contribution : 16.8695 %
||T1||/||T2|| : 2.2199
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 | | 0.633089 |
| 3 2 | 1 1 | 7 | | 0.633089 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.180301 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.118913 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | 0.096159 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.112163 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.112163 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | 0.096159 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.118913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9519
Printed all single excitations greater than 0.182352
Printed all double excitations greater than 0.082145
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.9680 %
Double Excitation Contribution : 13.0320 %
||T1||/||T2|| : 2.5833
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 | | 0.647834 |
| 3 2 | 1 1 | 7 | | -0.647834 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.112371 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | -0.098339 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.112371 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.112371 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | 0.098339 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.112371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.186513
Printed all double excitations greater than 0.072200
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.3126 %
Double Excitation Contribution : 93.6874 %
||T1||/||T2|| : 0.2596
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 | | 0.133554 |
| 3 2 | 1 1 | 7 | | 0.133554 |
| 4 1 | 1 3 | 5 | | 0.160988 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.906751 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.203704 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.203704 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.050250
Printed all double excitations greater than 0.193585
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= 0.394583
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.309037 8.409319
2 0.313825 8.539603
3 0.395217 10.754392
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= 0.395217
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.309032 8.409181
2 0.313820 8.539474
3 0.395206 10.754092
Converged root to diff. 0.000011 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -123.960866777850626
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.3177 %
Double Excitation Contribution : 16.6823 %
||T1||/||T2|| : 2.2348
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 | | 0.633837 |
| 3 2 | 1 1 | 7 | | 0.633837 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.179414 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.117831 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | 0.095540 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.111064 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.111064 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | 0.095540 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.117831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9520
Printed all single excitations greater than 0.182557
Printed all double excitations greater than 0.081688
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.1347 %
Double Excitation Contribution : 12.8653 %
||T1||/||T2|| : 2.6025
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 | | 0.648491 |
| 3 2 | 1 1 | 7 | | -0.648491 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.111168 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | -0.097732 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.111168 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.111168 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | 0.097732 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.111168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.186692
Printed all double excitations greater than 0.071737
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.3193 %
Double Excitation Contribution : 93.6807 %
||T1||/||T2|| : 0.2597
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 | | 0.133463 |
| 3 2 | 1 1 | 7 | | 0.133463 |
| 4 1 | 1 3 | 5 | | 0.161400 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.906946 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.203922 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.203922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.050276
Printed all double excitations greater than 0.193578
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= 0.313820
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.309680 8.426825
2 0.314391 8.555015
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= 0.314391
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.309676 8.426718
2 0.314386 8.554875
Converged root to diff. 0.000005 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -124.041686519244436
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.7051 %
Double Excitation Contribution : 16.2949 %
||T1||/||T2|| : 2.2665
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 | | 0.635379 |
| 3 2 | 1 1 | 7 | | 0.635379 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.177544 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.115588 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | 0.094189 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.108798 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.108798 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | 0.094189 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.115588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9524
Printed all single excitations greater than 0.182981
Printed all double excitations greater than 0.080734
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.4759 %
Double Excitation Contribution : 12.5241 %
||T1||/||T2|| : 2.6428
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 | | 0.649827 |
| 3 2 | 1 1 | 7 | | -0.649827 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.108696 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | -0.096425 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.108696 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.108696 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | 0.096425 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.108696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.187057
Printed all double excitations greater than 0.070779
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.309676
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.309715 8.427767
Converged root to diff. -0.000039 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.046357661462210
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.7203 %
Double Excitation Contribution : 16.2797 %
||T1||/||T2|| : 2.2677
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 | | 0.635439 |
| 3 2 | 1 1 | 7 | | 0.635439 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.177519 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.115486 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | 0.094154 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.108699 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.108699 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | 0.094154 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.115486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9524
Printed all single excitations greater than 0.182998
Printed all double excitations greater than 0.080696
*******************************************************************************
--------------------------
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= 0.401388
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3068071796 8.3486480430
2 0.3073740005 8.3640720228
3 0.3558659789 9.6836058801
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.049265235446555
@@ 4 2 -124.048698414600807
@@ 4 3 -124.000206436129886
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4904 %
Double Excitation Contribution (+/-): 1.1606 % / 3.3490 %
||T1||/||T2|| : 4.6016
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 | | 0.678325 |
| 3 2 | 1 1 | 7 | | 0.678325 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.056359 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.051548 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | -0.052130 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.050395 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.050395 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | 0.051548 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | -0.052130 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.056359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.195438
Printed all double excitations greater than 0.042472
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5910 %
Double Excitation Contribution (+/-): 1.3216 % / 6.0874 %
||T1||/||T2|| : 3.5351
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 | | 0.668530 |
| 3 2 | 1 1 | 7 | | -0.668530 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.150989 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.061185 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.061185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.192448
Printed all double excitations greater than 0.054439
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.2816 %
Double Excitation Contribution (+/-): 4.5063 % / 65.2121 %
||T1||/||T2|| : 0.6590
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 | | 0.382183 |
| 3 2 | 1 1 | 7 | | -0.382183 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | -0.190083 |
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.734298 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.178884 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.178884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.110057
Printed all double excitations greater than 0.166995
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= 0.355866
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.307054 8.355354
2 0.307734 8.373855
3 0.356869 9.710903
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= 0.356869
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.307061 8.355565
2 0.307739 8.373993
3 0.356849 9.710352
Converged root to diff. 0.000020 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -123.999223539485683
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5627 %
Double Excitation Contribution (+/-): 1.1453 % / 3.2920 %
||T1||/||T2|| : 4.6407
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 | | 0.678615 |
| 3 2 | 1 1 | 7 | | 0.678615 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.055526 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.051132 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | -0.051754 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.049544 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.049544 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | 0.051132 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | -0.051754 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.055526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.195512
Printed all double excitations greater than 0.042130
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3740 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7391 %
Double Excitation Contribution (+/-): 1.3007 % / 5.9602 %
||T1||/||T2|| : 3.5739
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 | | 0.669096 |
| 3 2 | 1 1 | 7 | | -0.669096 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.148822 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.060403 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.060403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.192602
Printed all double excitations greater than 0.053892
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.9459 %
Double Excitation Contribution (+/-): 4.4644 % / 65.5897 %
||T1||/||T2|| : 0.6538
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 | | 0.380090 |
| 3 2 | 1 1 | 7 | | -0.380090 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | -0.189225 |
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.737256 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.179710 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.179710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.109446
Printed all double excitations greater than 0.167397
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= 0.307739
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.307307 8.362251
2 0.308105 8.383971
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= 0.308105
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.307310 8.362326
2 0.308108 8.384041
Converged root to diff. -0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -124.047964566589883
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3623 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6345 %
Double Excitation Contribution (+/-): 1.1306 % / 3.2349 %
||T1||/||T2|| : 4.6805
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 | | 0.678907 |
| 3 2 | 1 1 | 7 | | 0.678907 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.054716 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.050738 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | -0.051338 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.048704 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.048704 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | 0.050738 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | -0.051338 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.054716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.195586
Printed all double excitations greater than 0.041788
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8874 %
Double Excitation Contribution (+/-): 1.2800 % / 5.8326 %
||T1||/||T2|| : 3.6138
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 | | 0.669670 |
| 3 2 | 1 1 | 7 | | -0.669670 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.146618 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.059648 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.059648 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.192756
Printed all double excitations greater than 0.053339
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.307310
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.307304 8.362164
Converged root to diff. 0.000006 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.048768529109267
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6345 %
Double Excitation Contribution (+/-): 1.1306 % / 3.2349 %
||T1||/||T2|| : 4.6805
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 | | 0.678907 |
| 3 2 | 1 1 | 7 | | 0.678907 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.054716 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.050738 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | -0.051338 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.048704 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.048704 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | 0.050738 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | -0.051338 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.054716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.195586
Printed all double excitations greater than 0.041788
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -124.0702489707
Total MP2 energy: -124.3299329231
Total CC2 energy: -124.3388951688
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3021910 | 8.22303 | 66323.250 | 93.08 |
| ^1A1 | 2 | 0.3137374 | 8.53723 | 68857.394 | 90.99 |
| ^1A1 | 3 | 0.4018212 | 10.93411 | 88189.560 | 95.75 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2870379 | 7.81070 | 62997.529 | 97.52 |
| ^3A1 | 2 | 0.2968049 | 8.07647 | 65141.140 | 97.26 |
| ^3A1 | 3 | 0.3049488 | 8.29808 | 66928.526 | 99.32 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2232793 | 6.07574 | 49004.135 | 96.61 |
| ^1B1 | 2 | 0.4318362 | 11.75086 | 94777.094 | 92.89 |
| ^1B1 | 3 | 0.4600198 | 12.51778 | 100962.675 | 93.43 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1128327 | 3.07033 | 24763.911 | 99.64 |
| ^3B1 | 2 | 0.3879098 | 10.55556 | 85136.353 | 97.59 |
| ^3B1 | 3 | 0.4350824 | 11.83919 | 95489.539 | 97.97 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2232793 | 6.07574 | 49004.135 | 96.61 |
| ^1B2 | 2 | 0.4318362 | 11.75086 | 94777.094 | 92.89 |
| ^1B2 | 3 | 0.4600198 | 12.51778 | 100962.675 | 93.43 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1128327 | 3.07033 | 24763.911 | 99.64 |
| ^3B2 | 2 | 0.3879098 | 10.55556 | 85136.353 | 97.59 |
| ^3B2 | 3 | 0.4350824 | 11.83919 | 95489.539 | 97.97 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3021898 | 8.22300 | 66323.002 | 91.02 |
| ^1A2 | 2 | 0.3035922 | 8.26116 | 66630.793 | 91.76 |
| ^1A2 | 3 | 0.6941139 | 18.88780 | 152340.387 | 90.40 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2968015 | 8.07638 | 65140.403 | 97.26 |
| ^3A2 | 2 | 0.3024833 | 8.23099 | 66387.402 | 97.00 |
| ^3A2 | 3 | 0.6956516 | 18.92964 | 152677.883 | 96.46 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.0367042050
2 ^1A1 -124.0251577932
3 ^1A1 -123.9370739657
1 ^3A1 -124.0518573033
2 ^3A1 -124.0420902930
3 ^3A1 -124.0339463614
1 ^1B1 -124.1156158967
2 ^1B1 -123.9070589498
3 ^1B1 -123.8788753700
1 ^3B1 -124.2260624854
2 ^3B1 -123.9509853972
3 ^3B1 -123.9038128138
1 ^1B2 -124.1156158967
2 ^1B2 -123.9070589498
3 ^1B2 -123.8788753700
1 ^3B2 -124.2260624854
2 ^3B2 -123.9509853972
3 ^3B2 -123.9038128138
1 ^1A2 -124.0367053323
2 ^1A2 -124.0353029326
3 ^1A2 -123.6447812856
1 ^3A2 -124.0420936525
2 ^3A2 -124.0364119076
3 ^3A2 -123.6432435420
Total SCF energy: -124.0702489707
Total RSTAR energy: -124.3388951688
Total CCSD energy: -124.3465286925
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3184439 | 8.66530 | 69890.347 | 91.92 |
| ^1A1 | 2 | 0.3498750 | 9.52058 | 76788.690 | 93.58 |
| ^1A1 | 3 | 0.4126469 | 11.22869 | 90565.528 | 87.90 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3011442 | 8.19455 | 66093.512 | 97.74 |
| ^3A1 | 2 | 0.3116256 | 8.47976 | 68393.907 | 98.97 |
| ^3A1 | 3 | 0.3129529 | 8.51588 | 68685.229 | 97.60 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2251384 | 6.12633 | 49412.173 | 94.40 |
| ^1B1 | 2 | 0.4353282 | 11.84588 | 95543.489 | 88.03 |
| ^1B1 | 3 | 0.4619166 | 12.56939 | 101378.977 | 91.93 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1217886 | 3.31404 | 26729.515 | 99.43 |
| ^3B1 | 2 | 0.3941608 | 10.72566 | 86508.294 | 97.18 |
| ^3B1 | 3 | 0.4348739 | 11.83352 | 95443.777 | 97.77 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2251384 | 6.12633 | 49412.173 | 94.40 |
| ^1B2 | 2 | 0.4353282 | 11.84588 | 95543.489 | 88.03 |
| ^1B2 | 3 | 0.4619166 | 12.56939 | 101378.977 | 91.93 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1217886 | 3.31404 | 26729.515 | 99.43 |
| ^3B2 | 2 | 0.3941608 | 10.72566 | 86508.294 | 97.18 |
| ^3B2 | 3 | 0.4348739 | 11.83352 | 95443.777 | 97.77 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3184410 | 8.66522 | 69889.721 | 89.91 |
| ^1A2 | 2 | 0.3222665 | 8.76932 | 70729.310 | 93.03 |
| ^1A2 | 3 | 0.4306372 | 11.71823 | 94513.943 | 6.47 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3129551 | 8.51594 | 68685.697 | 97.60 |
| ^3A2 | 2 | 0.3164904 | 8.61214 | 69461.616 | 96.29 |
| ^3A2 | 3 | 0.4013884 | 10.92233 | 88094.572 | 17.84 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.0280848377
2 ^1A1 -123.9966536755
3 ^1A1 -123.9338817814
1 ^3A1 -124.0453844924
2 ^3A1 -124.0349031205
3 ^3A1 -124.0335757578
1 ^1B1 -124.1213902655
2 ^1B1 -123.9112005224
3 ^1B1 -123.8846120793
1 ^3B1 -124.2247400609
2 ^3B1 -123.9523678977
3 ^3B1 -123.9116548421
1 ^1B2 -124.1213902655
2 ^1B2 -123.9112005224
3 ^1B2 -123.8846120793
1 ^3B2 -124.2247400609
2 ^3B2 -123.9523678977
3 ^3B2 -123.9116548421
1 ^1A2 -124.0280876890
2 ^1A2 -124.0242622389
3 ^1A2 -123.9158914772
1 ^3A2 -124.0335736260
2 ^3A2 -124.0300382779
3 ^3A2 -123.9451402851
Total SCF energy: -124.0702489707
Total RSTAR energy: -124.3465286925
Total CC3 energy: -124.3560724151
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3097157 | 8.42779 | 67974.741 | 87.32 |
| ^1A1 | 2 | 0.3322015 | 9.03966 | 72909.807 | 87.42 |
| ^1A1 | 3 | 0.3952044 | 10.75406 | 86737.333 | 10.81 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2977070 | 8.10102 | 65339.129 | 95.98 |
| ^3A1 | 2 | 0.3054440 | 8.31155 | 67037.216 | 98.50 |
| ^3A1 | 3 | 0.3073227 | 8.36268 | 67449.529 | 95.63 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2237514 | 6.08858 | 49107.751 | 93.47 |
| ^1B1 | 2 | 0.4165145 | 11.33394 | 91414.376 | 72.23 |
| ^1B1 | 3 | 0.4556336 | 12.39842 | 100000.019 | 80.59 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1227647 | 3.34060 | 26943.729 | 99.28 |
| ^3B1 | 2 | 0.3815829 | 10.38340 | 83747.758 | 89.84 |
| ^3B1 | 3 | 0.4212947 | 11.46401 | 92463.499 | 58.47 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2237514 | 6.08858 | 49107.751 | 93.47 |
| ^1B2 | 2 | 0.4165145 | 11.33394 | 91414.376 | 72.23 |
| ^1B2 | 3 | 0.4556336 | 12.39842 | 100000.019 | 80.59 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1227647 | 3.34060 | 26943.729 | 99.28 |
| ^3B2 | 2 | 0.3815829 | 10.38340 | 83747.758 | 89.84 |
| ^3B2 | 3 | 0.4212947 | 11.46401 | 92463.499 | 58.47 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3097148 | 8.42777 | 67974.531 | 83.72 |
| ^1A2 | 2 | 0.3143859 | 8.55488 | 68999.728 | 87.48 |
| ^1A2 | 3 | 0.3952056 | 10.75409 | 86737.611 | 6.32 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3073039 | 8.36216 | 67445.406 | 95.63 |
| ^3A2 | 2 | 0.3081078 | 8.38404 | 67621.856 | 92.89 |
| ^3A2 | 3 | 0.3568489 | 9.71035 | 78319.275 | 29.95 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.0463567057
2 ^1A1 -124.0238708889
3 ^1A1 -123.9608680454
1 ^3A1 -124.0583654349
2 ^3A1 -124.0506283818
3 ^3A1 -124.0487497458
1 ^1B1 -124.1323210364
2 ^1B1 -123.9395578693
3 ^1B1 -123.9004387994
1 ^3B1 -124.2333077528
2 ^3B1 -123.9744895502
3 ^3B1 -123.9347777105
1 ^1B2 -124.1323210364
2 ^1B2 -123.9395578693
3 ^1B2 -123.9004387994
1 ^3B2 -124.2333077528
2 ^3B2 -123.9744895502
3 ^3B2 -123.9347777105
1 ^1A2 -124.0463576615
2 ^1A2 -124.0416865192
3 ^1A2 -123.9608667779
1 ^3A2 -124.0487685291
2 ^3A2 -124.0479645666
3 ^3A2 -123.9992235395
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1003.437 150.487
Date and time (Linux) : Wed Oct 9 15:41:28 2019
Host name : nazare063.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 16 minutes 44 seconds
Total wall time used in DALTON: 2 minutes 31 seconds
Date and time (Linux) : Wed Oct 9 15:41:28 2019
Host name : nazare063.cluster
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