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Pierre-Francois Loos 1f055f22a6 data
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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 15:36:35 2019
Host name : nazare079.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/BF/DZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=5.0 Atoms=1
B 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 1.300
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 5.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 5 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
Atomic type no. 2
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
9 : 0.00000000 0.00000000 0.47694734 Isotope 1
5 : 0.00000000 0.00000000 -0.82305266 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
B 11.009305
F 18.998403
Total mass: 30.007708 amu
Natural abundance: 80.100 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVDZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
B 1 5.0000 27 15 [9s4p1d|3s2p1d]
F 1 9.0000 27 15 [9s4p1d|3s2p1d]
----------------------------------------------------------------------
total: 2 14.0000 54 30
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
B : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.8230526603
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.4769473397
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 B z 3
2 F z 6
Symmetry B1 ( 2)
3 B x 1
4 F x 4
Symmetry B2 ( 3)
5 B y 2
6 F y 5
Interatomic separations (in Angstrom):
--------------------------------------
B F
------ ------
B : 0.000000
F : 0.687930 0.000000
Max interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr)
between atoms 2 and 1, "F " and "B ".
Min YX interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F B 0.687930
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 3.298627 0.000000 1.000000 0.000000
IC 3.298627 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 153208.92 MHz ( 5.110499 cm-1)
@ Nuclear repulsion energy : 34.615384615385 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 0.17726276 0.45055695 1.50289623
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: 0.11 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
-26.393356 -7.861911 -1.777043 -0.734880 -0.313903
-0.104006
Huckel EWMO eigenvalues for symmetry : 2
-0.848259 -0.191641
Huckel EWMO eigenvalues for symmetry : 3
-0.848259 -0.191641
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 15:36:35 2019
Host name : nazare079.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 30 | 16 6 6 2
@ Number of basis functions 30 | 16 6 6 2
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 5 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -121.661200636 4.52D+00 -1.22D+02 5 1 1 0
Virial theorem: -V/T = 1.959075
@ MULPOP B -0.23; F 0.23;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -122.413000325 1.40D+00 -7.52D-01 5 1 1 0
Virial theorem: -V/T = 1.924495
@ MULPOP B -0.65; F 0.65;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -122.475321216 2.97D-01 -6.23D-02 5 1 1 0
Virial theorem: -V/T = 1.943994
@ MULPOP B -0.96; F 0.96;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -122.480752115 6.13D-02 -5.43D-03 5 1 1 0
Virial theorem: -V/T = 1.941491
@ MULPOP B -0.95; F 0.95;
-----------------------------------------------------------------------------
@ 5 -122.481142114 1.38D-02 -3.90D-04 5 1 1 0
Virial theorem: -V/T = 1.941757
@ MULPOP B -0.97; F 0.97;
-----------------------------------------------------------------------------
@ 6 -122.481174578 2.44D-03 -3.25D-05 5 1 1 0
Virial theorem: -V/T = 1.941692
@ MULPOP B -0.98; F 0.98;
-----------------------------------------------------------------------------
@ 7 -122.481175621 4.06D-04 -1.04D-06 5 1 1 0
Virial theorem: -V/T = 1.941707
@ MULPOP B -0.98; F 0.98;
-----------------------------------------------------------------------------
@ 8 -122.481175644 4.71D-05 -2.33D-08 5 1 1 0
Virial theorem: -V/T = 1.941704
@ MULPOP B -0.98; F 0.98;
-----------------------------------------------------------------------------
@ 9 -122.481175645 3.54D-06 -2.50D-10 5 1 1 0
Virial theorem: -V/T = 1.941704
@ MULPOP B -0.98; F 0.98;
-----------------------------------------------------------------------------
@ 10 -122.481175645 4.34D-07 -9.09D-13 5 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -122.481175644624 4.34D-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 -26.49516409 -7.78634276 -1.93953135 -0.98758709 -0.34309398
0.22812508 0.43677685 0.88121312 0.97307586 1.48517121
1.71628261 2.45909021 3.84250312 3.91167336 6.82823729
8.08793498
2 B1 -1.08465291 0.19648742 0.63864994 1.28463026 1.47181119
4.42683843
3 B2 -1.08465291 0.19648742 0.63864994 1.28463026 1.47181119
4.42683843
4 A2 0.88121312 3.84250312
E(LUMO) : 0.19648742 au (symmetry 2)
- E(HOMO) : -0.34309398 au (symmetry 1)
------------------------------------------
gap : 0.53958140 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: -122.481175644624
@ Nuclear repulsion: 34.615384615385
@ Electronic energy: -157.096560260008
@ Final gradient norm: 0.000000434432
Date and time (Linux) : Wed Oct 9 15:36:35 2019
Host name : nazare079.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :s -0.0016 1.0016 0.0580 0.0141 0.0393 -0.0591 -0.0879
2 B :s -0.0044 0.0716 -0.8021 -0.7654 -0.5306 -0.2363 -0.7422
3 B :s 0.0016 -0.0442 0.4739 0.5058 -0.3653 1.2442 2.2309
4 B :pz -0.0028 0.0445 -0.5918 -0.7314 0.5412 0.2376 1.0121
5 B :pz 0.0015 -0.0217 0.2982 0.3872 -0.1021 1.0016 -1.1344
6 B :dxx 0.0007 -0.0002 0.0142 0.0092 -0.0087 -0.0854 -0.2581
7 B :dyy 0.0007 -0.0002 0.0142 0.0092 -0.0087 -0.0854 -0.2581
8 B :dzz -0.0000 0.0068 -0.0599 -0.0718 0.0384 0.0025 -0.2571
9 F :s 1.0018 -0.0070 -0.0105 -0.0199 0.0146 0.0124 0.0143
10 F :s 0.0122 0.0677 -1.0526 0.0642 0.2239 -0.1995 0.1039
11 F :s -0.0042 -0.0901 0.6716 0.7706 -0.1072 -0.7843 -0.5404
12 F :pz -0.0052 -0.0596 0.2497 1.0676 -0.0404 -0.1260 -0.0473
13 F :pz 0.0031 0.0418 -0.1941 -0.2746 0.0844 -0.1044 0.4853
14 F :dxx -0.0014 -0.0035 -0.0021 0.0036 -0.0064 0.0127 0.0050
15 F :dyy -0.0014 -0.0035 -0.0021 0.0036 -0.0064 0.0127 0.0050
16 F :dzz -0.0004 0.0087 -0.0206 -0.0199 0.0169 -0.0005 -0.0198
Orbital 8 9 10 11 12 13 14
1 B :s 0.0000 0.3081 0.9469 0.0491 -0.5993 -0.0000 1.2902
2 B :s -0.0000 1.5982 4.3691 -1.0737 -1.6945 -0.0000 5.5356
3 B :s 0.0000 -0.4335 -2.5610 -1.0243 1.6677 0.0000 -3.0585
4 B :pz -0.0000 -0.0171 -0.6989 0.4053 0.9009 -0.0000 3.3529
5 B :pz 0.0000 0.4280 -0.2913 -0.3788 -0.6200 0.0000 -1.5360
6 B :dxx -0.4936 -0.4414 -0.1838 0.5468 -0.5176 0.1439 -0.3175
7 B :dyy 0.4936 -0.4414 -0.1838 0.5468 -0.5176 -0.1439 -0.3175
8 B :dzz 0.0000 0.4992 -1.0271 0.7863 0.2076 0.0000 0.4619
9 F :s 0.0000 0.0250 -0.0940 -0.2225 -0.8018 0.0000 -0.3475
10 F :s 0.0000 0.2805 -0.5551 -1.0434 -2.9916 0.0000 -1.3851
11 F :s -0.0000 -1.3638 1.1011 0.9197 4.0519 0.0000 -2.1039
12 F :pz -0.0000 -0.4208 -0.6851 -0.7968 0.5644 -0.0000 0.8983
13 F :pz 0.0000 0.2858 2.2966 0.8101 -1.5899 0.0000 -0.3284
14 F :dxx -0.0249 -0.0117 -0.0381 -0.0728 -0.0392 -0.5136 -0.2363
15 F :dyy 0.0249 -0.0117 -0.0381 -0.0728 -0.0392 0.5136 -0.2363
16 F :dzz -0.0000 0.0235 0.0250 0.0024 -0.3539 -0.0000 0.4426
Orbital 15
1 B :s 4.9131
2 B :s 15.7526
3 B :s -9.1197
4 B :pz 5.6016
5 B :pz -2.8454
6 B :dxx -0.4105
7 B :dyy -0.4105
8 B :dzz 0.0559
9 F :s 0.0582
10 F :s -0.0559
11 F :s -7.9180
12 F :pz 0.9873
13 F :pz 2.4697
14 F :dxx 0.3131
15 F :dyy 0.3131
16 F :dzz -0.3523
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 B :px -0.4936 -0.1359 1.7429 1.6935 1.3196 1.9824
2 B :px 0.2438 -1.0272 -1.3459 -0.2192 -0.7236 -0.8758
3 B :dxz -0.1051 -0.0451 -0.3381 1.2526 1.2017 0.8041
4 F :px -0.9611 0.3025 -0.3207 0.6924 -1.1332 -0.0005
5 F :px 0.2665 0.2032 -0.1640 -2.8125 0.0139 -1.3980
6 F :dxz 0.0560 -0.0126 -0.0394 -0.0684 -0.0205 1.1627
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 B :py -0.4936 -0.1359 1.7429 1.6935 1.3196 1.9824
2 B :py 0.2438 -1.0272 -1.3459 -0.2192 -0.7236 -0.8758
3 B :dyz -0.1051 -0.0451 -0.3381 1.2526 1.2017 0.8041
4 F :py -0.9611 0.3025 -0.3207 0.6924 -1.1332 -0.0005
5 F :py 0.2665 0.2032 -0.1640 -2.8125 0.0139 -1.3980
6 F :dyz 0.0560 -0.0126 -0.0394 -0.0684 -0.0205 1.1627
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2
1 B :dxy -0.9872 -0.2878
2 F :dxy -0.0498 1.0271
Total CPU time used in SIRIUS : 0.06 seconds
Total wall time used in SIRIUS : 0.01 seconds
Date and time (Linux) : Wed Oct 9 15:36:35 2019
Host name : nazare079.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.4952
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.7863
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 : -122.7026347859613793
Iter. 1: Coupled cluster CC2 energy : -122.7025575734187726
Iter. 2: Coupled cluster CC2 energy : -122.7036836540783469
Iter. 3: Coupled cluster CC2 energy : -122.7038193197314229
Iter. 4: Coupled cluster CC2 energy : -122.7037989796282460
Iter. 5: Coupled cluster CC2 energy : -122.7037978286930411
Iter. 6: Coupled cluster CC2 energy : -122.7037983428888879
Iter. 7: Coupled cluster CC2 energy : -122.7037983741644496
Iter. 8: Coupled cluster CC2 energy : -122.7037983623298061
Iter. 9: Coupled cluster CC2 energy : -122.7037983619885750
CC2 energy converged to within 0.10D-07 is -122.703798361989
Final 2-norm of the CC vector function: 2.92583028D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -122.4811756446
Total MP2 energy: -122.7026347860
Total CC2 energy: -122.7037983620
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1937
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3397931644 9.2462423491
2 0.5404074486 14.7052347143
3 0.7999733599 21.7683824528
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -122.364005197562918
@@ 1 2 -122.163390913369938
@@ 1 3 -121.903825002131157
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9288 %
Double Excitation Contribution : 2.0712 %
||T1||/||T2|| : 6.8761
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 | | 0.988276 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | 0.054267 |
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.088750 |
| 1 1 1 1 | 4 1 3 3 | 26 23 | 348 | -0.033775 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.039159 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.039159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9959
Printed all single excitations greater than 0.197918
Printed all double excitations greater than 0.028783
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6803 %
Double Excitation Contribution : 1.3197 %
||T1||/||T2|| : 8.6473
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 24 | | 0.988362 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | 0.058067 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.038884 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.023420 |
| 2 2 1 1 | 2 2 3 3 | 12 12 | 1024 | -0.027506 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.038885 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.023421 |
| 3 3 1 1 | 2 2 3 3 | 12 12 | 1430 | -0.027506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.198676
Printed all double excitations greater than 0.022975
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.7684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1719 %
Double Excitation Contribution : 3.8281 %
||T1||/||T2|| : 5.0123
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 12 | | -0.965073 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 12 12 | 78 | 0.056306 |
| 1 1 1 1 | 4 1 2 2 | 15 12 | 117 | 0.039556 |
| 1 1 1 1 | 2 1 3 2 | 24 12 | 288 | -0.051485 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | 573 | 0.054228 |
| 2 1 2 1 | 4 1 1 2 | 37 12 | 678 | -0.052631 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | 753 | 0.054228 |
| 3 1 3 1 | 4 1 1 2 | 42 12 | 873 | -0.052631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.196135
Printed all double excitations greater than 0.039131
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3831
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no. 12
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3142842062 8.5521082864
2 0.4314185814 11.7394967738
3 0.7709835315 20.9795290953
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -122.389514155776482
@@ 1 2 -122.272379780589432
@@ 1 3 -121.932814830483977
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5810 %
Double Excitation Contribution (+/-): 0.0809 % / 0.3381 %
||T1||/||T2|| : 15.4166
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 | | 0.992136 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.032418 |
| 1 1 1 1 | 4 1 3 3 | 26 23 | (-) 348 | -0.023174 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.018970 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.018970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.199581
Printed all double excitations greater than 0.012946
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.8401 %
Double Excitation Contribution (+/-): 0.0282 % / 0.1317 %
||T1||/||T2|| : 24.9873
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 24 | | 0.993831 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.012170 |
| 1 1 1 1 | 4 2 3 3 | 26 24 | (-) 349 | -0.009699 |
| 1 1 1 1 | 5 2 3 3 | 27 24 | (-) 375 | -0.008955 |
| 1 1 1 1 | 6 2 3 3 | 28 24 | (-) 402 | 0.008070 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | -0.012453 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | -0.012453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.199840
Printed all double excitations greater than 0.007998
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.9795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7226 %
Double Excitation Contribution (+/-): 0.4658 % / 0.8116 %
||T1||/||T2|| : 8.7912
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 12 | | 0.974898 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 2 | 24 12 | (-) 288 | 0.025129 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | (+) 573 | -0.024241 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | -0.026762 |
| 2 1 2 1 | 4 1 1 2 | 37 12 | (-) 678 | 0.026054 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | (+) 753 | -0.024241 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | -0.026762 |
| 3 1 3 1 | 4 1 1 2 | 42 12 | (-) 873 | 0.026054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.198719
Printed all double excitations greater than 0.022604
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no.481
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3125077275 8.5037678411
2 0.6390182452 17.3885709882
3 0.7746603614 21.0795807254
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -122.391290634504912
@@ 2 2 -122.064780116754619
@@ 2 3 -121.929138000619773
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6741 %
Double Excitation Contribution : 2.3259 %
||T1||/||T2|| : 6.4803
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 | | 0.986954 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.058078 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.096494 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.050825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.197660
Printed all double excitations greater than 0.030502
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0348 %
Double Excitation Contribution : 1.9652 %
||T1||/||T2|| : 7.0629
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 12 | | 0.985482 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.038639 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.075415 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.046705 |
| 1 1 2 1 | 7 7 1 2 | 22 18 | 498 | -0.035349 |
| 2 3 3 1 | 1 3 1 2 | 12 8 | 1328 | -0.035349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.198025
Printed all double excitations greater than 0.028037
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.0796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9291 %
Double Excitation Contribution : 4.0709 %
||T1||/||T2|| : 4.8543
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 | | -0.962110 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | 227 | 0.052337 |
| 2 1 1 1 | 5 9 3 1 | 15 9 | 239 | -0.047654 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.059051 |
| 2 1 1 1 | 3 10 1 1 | 3 10 | 255 | -0.040886 |
| 2 1 1 1 | 5 10 1 1 | 5 10 | 257 | -0.053335 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.067299 |
| 1 1 2 1 | 11 9 1 1 | 26 9 | 250 | -0.042140 |
| 4 1 3 1 | 2 9 1 1 | 28 9 | 252 | -0.054369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.195887
Printed all double excitations greater than 0.040353
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2380623400 6.4780058007
2 0.5459594429 14.8563121631
3 0.7650468630 20.8179841266
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -122.465736021949624
@@ 2 2 -122.157838919116244
@@ 2 3 -121.938751499028186
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7380 %
Double Excitation Contribution (+/-): 0.0425 % / 0.2196 %
||T1||/||T2|| : 19.5096
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 | | 0.970928 |
| 2 1 | 2 3 | 12 | | -0.228322 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.011178 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.025336 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.013535 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.010884 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | 0.012140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9980
Printed all single excitations greater than 0.199738
Printed all double excitations greater than 0.010238
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7759 %
Double Excitation Contribution (+/-): 0.0483 % / 0.1758 %
||T1||/||T2|| : 21.1023
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 | | 0.223874 |
| 2 1 | 2 3 | 12 | | 0.972508 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.009640 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.010695 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | -0.014565 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | -0.012160 |
| 1 1 2 1 | 8 7 1 2 | 23 18 | (-) 499 | 0.011163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9983
Printed all single excitations greater than 0.199776
Printed all double excitations greater than 0.009467
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5246 %
Double Excitation Contribution (+/-): 0.4949 % / 0.9806 %
||T1||/||T2|| : 8.1717
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 | | 0.966031 |
| 2 1 | 2 2 | 7 | | -0.199895 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | 0.026092 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | -0.025725 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.029291 |
| 2 1 1 1 | 5 10 1 1 | 5 10 | (-) 257 | -0.026535 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.027322 |
| 4 1 3 1 | 2 9 1 1 | 28 9 | (+) 252 | 0.027410 |
| 4 1 3 1 | 2 9 1 1 | 28 9 | (-) 252 | -0.026761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.198519
Printed all double excitations greater than 0.024293
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no.481
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3125077275 8.5037678411
2 0.6390182452 17.3885709882
3 0.7746603614 21.0795807254
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -122.391290634504912
@@ 3 2 -122.064780116754633
@@ 3 3 -121.929138000619773
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6741 %
Double Excitation Contribution : 2.3259 %
||T1||/||T2|| : 6.4803
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 | | 0.986954 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.058078 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.096494 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.050825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.197660
Printed all double excitations greater than 0.030502
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0348 %
Double Excitation Contribution : 1.9652 %
||T1||/||T2|| : 7.0629
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 12 | | 0.985482 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.038639 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.075415 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.046705 |
| 1 1 3 1 | 5 7 1 2 | 22 18 | 498 | 0.035349 |
| 2 2 3 1 | 1 3 1 2 | 12 8 | 1328 | -0.035349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.198025
Printed all double excitations greater than 0.028037
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.0796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9291 %
Double Excitation Contribution : 4.0709 %
||T1||/||T2|| : 4.8543
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 | | -0.962110 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | 227 | 0.052337 |
| 3 1 1 1 | 5 9 3 1 | 15 9 | 239 | -0.047654 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.067299 |
| 3 1 1 1 | 3 10 1 1 | 3 10 | 255 | -0.042140 |
| 3 1 1 1 | 5 10 1 1 | 5 10 | 257 | -0.054369 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.059051 |
| 1 1 3 1 | 9 9 1 1 | 26 9 | 250 | -0.040886 |
| 1 1 3 1 | 11 9 1 1 | 28 9 | 252 | -0.053335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.195887
Printed all double excitations greater than 0.040353
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2380623400 6.4780058007
2 0.5459594429 14.8563121631
3 0.7650468630 20.8179841266
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -122.465736021949624
@@ 3 2 -122.157838919116259
@@ 3 3 -121.938751499028186
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7380 %
Double Excitation Contribution (+/-): 0.0425 % / 0.2196 %
||T1||/||T2|| : 19.5096
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 | | 0.970928 |
| 3 1 | 2 3 | 12 | | -0.228322 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.011178 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.025336 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.013535 |
| 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.012140 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | 0.010884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9980
Printed all single excitations greater than 0.199738
Printed all double excitations greater than 0.010238
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7759 %
Double Excitation Contribution (+/-): 0.0483 % / 0.1758 %
||T1||/||T2|| : 21.1023
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 | | 0.223874 |
| 3 1 | 2 3 | 12 | | 0.972508 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.009640 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | 0.010695 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | -0.014565 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | -0.012160 |
| 1 1 3 1 | 6 7 1 2 | 23 18 | (-) 499 | 0.011163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9983
Printed all single excitations greater than 0.199776
Printed all double excitations greater than 0.009467
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5246 %
Double Excitation Contribution (+/-): 0.4949 % / 0.9806 %
||T1||/||T2|| : 8.1717
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 | | 0.966031 |
| 3 1 | 2 2 | 7 | | -0.199895 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | 0.026092 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.027322 |
| 3 1 1 1 | 5 10 1 1 | 5 10 | (+) 257 | 0.027410 |
| 3 1 1 1 | 5 10 1 1 | 5 10 | (-) 257 | -0.026761 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | 0.029291 |
| 1 1 3 1 | 11 9 1 1 | 28 9 | (-) 252 | -0.026535 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | 0.025725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.198519
Printed all double excitations greater than 0.024293
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1488
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.307
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 12
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8722824279 23.7360122857
2 0.9036366896 24.5892051467
3 0.9040769856 24.6011862097
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -121.831515934070467
@@ 4 2 -121.800161672397010
@@ 4 3 -121.799721376418020
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.7360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0768 %
Double Excitation Contribution : 8.9232 %
||T1||/||T2|| : 3.1948
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 5 | | 0.939031 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.260348 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.065747 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.065748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.190868
Printed all double excitations greater than 0.059743
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.5892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2926 %
Double Excitation Contribution : 3.7074 %
||T1||/||T2|| : 5.0964
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 | | 0.668203 |
| 3 2 | 1 1 | 7 | | 0.668698 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.060377 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.044592 |
| 4 1 1 1 | 1 10 1 3 | 1 32 | 1281 | 0.038922 |
| 3 1 2 1 | 4 7 1 2 | 10 18 | 1066 | 0.038955 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.040393 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.040364 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.044563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9527
Printed all single excitations greater than 0.196258
Printed all double excitations greater than 0.038509
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.6012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5802 %
Double Excitation Contribution : 3.4198 %
||T1||/||T2|| : 5.3143
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 | | 0.680288 |
| 3 2 | 1 1 | 7 | | -0.680018 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.039361 |
| 4 1 1 1 | 1 10 1 3 | 1 32 | 1281 | 0.039373 |
| 3 1 2 1 | 4 7 1 2 | 10 18 | 1066 | -0.039362 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.039362 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.039378 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.039379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.196550
Printed all double excitations greater than 0.036985
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2960
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 12
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8224523149 22.3800659359
2 0.8950751717 24.3562343927
3 0.9016753792 24.5358351761
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -121.881346047060845
@@ 4 2 -121.808723190334788
@@ 4 3 -121.802122982786273
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.3801 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7662 %
Double Excitation Contribution (+/-): 0.0568 % / 0.1770 %
||T1||/||T2|| : 20.6561
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 5 | | 0.951919 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 2 2 2 | 3 13 | (-) 979 | -0.012882 |
| 4 1 1 1 | 2 2 2 2 | 4 13 | (-) 980 | -0.013999 |
| 4 1 1 1 | 2 2 3 2 | 6 13 | (-) 982 | 0.013617 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.199766
Printed all double excitations greater than 0.009671
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.3562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9275 %
Double Excitation Contribution (+/-): 0.3087 % / 0.7637 %
||T1||/||T2|| : 9.6044
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 | | 0.651502 |
| 3 2 | 1 1 | 7 | | 0.651620 |
| 4 1 | 1 3 | 5 | | -0.306061 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 1 | 7 1 | (-) 7 | 0.004466 |
| 3 2 1 1 | 3 1 2 1 | 8 1 | (-) 8 | 0.004407 |
| 3 2 1 1 | 5 1 2 1 | 10 1 | (-) 10 | -0.005497 |
| 3 2 1 1 | 1 2 1 2 | 1 7 | (-) 169 | -0.004465 |
| 3 2 1 1 | 1 3 1 2 | 1 8 | (-) 197 | -0.004406 |
| 3 2 1 1 | 1 5 1 2 | 1 10 | (-) 253 | 0.005497 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.011088 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.011079 |
| 4 2 2 1 | 1 1 1 3 | 16 11 | (-) 296 | 0.006459 |
| 1 2 3 1 | 1 1 1 1 | 18 1 | (-) 18 | -0.004500 |
| 1 2 3 1 | 6 1 1 1 | 23 1 | (-) 23 | -0.005873 |
| 1 2 3 1 | 10 1 1 1 | 27 1 | (-) 27 | -0.004959 |
| 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | 0.006711 |
| 1 2 3 1 | 2 1 1 3 | 19 11 | (-) 299 | -0.006018 |
| 1 2 3 1 | 10 1 1 3 | 27 11 | (-) 307 | -0.012057 |
| 1 2 3 1 | 10 2 1 3 | 27 12 | (-) 335 | 0.008010 |
| 3 1 1 2 | 1 1 1 1 | 1 16 | (-) 421 | 0.004958 |
| 3 1 1 2 | 1 1 3 1 | 11 16 | (-) 431 | 0.012057 |
| 3 1 1 2 | 2 1 3 1 | 12 16 | (-) 432 | -0.008011 |
| 3 1 1 2 | 1 2 1 1 | 1 17 | (-) 449 | -0.006711 |
| 3 1 1 2 | 1 3 3 1 | 11 18 | (-) 487 | -0.006456 |
| 3 1 1 2 | 1 5 1 1 | 1 20 | (-) 533 | -0.004499 |
| 3 1 1 2 | 1 6 3 1 | 11 21 | (-) 571 | 0.006018 |
| 3 1 1 2 | 1 10 1 1 | 1 25 | (-) 673 | -0.005872 |
| 4 1 1 1 | 1 2 2 2 | 3 13 | (-) 979 | 0.004494 |
| 4 1 1 1 | 2 2 2 2 | 4 13 | (-) 980 | 0.004828 |
| 4 1 1 1 | 2 2 3 2 | 6 13 | (-) 982 | -0.004616 |
| 4 1 1 1 | 1 6 2 2 | 3 17 | (+) 1043 | 0.005081 |
| 4 1 1 1 | 1 6 2 2 | 3 17 | (-) 1043 | -0.006072 |
| 4 1 1 1 | 2 6 3 2 | 6 17 | (+) 1046 | -0.006060 |
| 4 1 1 1 | 2 6 3 2 | 6 17 | (-) 1046 | 0.005780 |
| 4 1 1 1 | 1 7 1 2 | 1 18 | (+) 1057 | -0.009794 |
| 4 1 1 1 | 1 7 1 2 | 1 18 | (-) 1057 | 0.010464 |
| 4 1 1 1 | 2 7 1 2 | 2 18 | (+) 1058 | -0.009334 |
| 4 1 1 1 | 2 7 1 2 | 2 18 | (-) 1058 | 0.010705 |
| 4 1 1 1 | 1 7 2 2 | 3 18 | (+) 1059 | -0.007922 |
| 4 1 1 1 | 1 7 2 2 | 3 18 | (-) 1059 | 0.007990 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.017925 |
| 4 1 1 1 | 1 8 3 2 | 5 19 | (-) 1077 | -0.010330 |
| 4 1 1 1 | 2 8 3 2 | 6 19 | (-) 1078 | 0.013390 |
| 4 1 1 1 | 1 10 3 2 | 5 21 | (+) 1109 | 0.005797 |
| 4 1 1 1 | 1 10 3 2 | 5 21 | (-) 1109 | -0.006754 |
| 4 1 1 1 | 1 9 3 3 | 5 31 | (+) 1269 | -0.010726 |
| 4 1 1 1 | 1 9 3 3 | 5 31 | (-) 1269 | 0.011644 |
| 4 1 1 1 | 1 10 1 3 | 1 32 | (+) 1281 | 0.011780 |
| 4 1 1 1 | 1 10 1 3 | 1 32 | (-) 1281 | -0.018412 |
| 4 1 1 1 | 2 10 1 3 | 2 32 | (-) 1282 | 0.005921 |
| 4 1 1 1 | 1 10 2 3 | 3 32 | (+) 1283 | 0.007105 |
| 4 1 1 1 | 1 10 2 3 | 3 32 | (-) 1283 | -0.005672 |
| 4 1 1 1 | 2 10 2 3 | 4 32 | (+) 1284 | -0.004205 |
| 4 1 1 1 | 2 10 2 3 | 4 32 | (-) 1284 | 0.005135 |
| 4 1 1 1 | 2 10 3 3 | 6 32 | (+) 1286 | -0.004272 |
| 4 1 1 1 | 2 10 3 3 | 6 32 | (-) 1286 | 0.007162 |
| 4 1 1 1 | 1 11 1 3 | 1 33 | (-) 1297 | -0.010328 |
| 4 1 1 1 | 2 11 1 3 | 2 33 | (-) 1298 | 0.013387 |
| 4 1 1 1 | 1 11 2 3 | 3 33 | (-) 1299 | -0.015308 |
| 3 1 2 1 | 2 6 1 2 | 8 17 | (-) 1048 | -0.004821 |
| 3 1 2 1 | 3 6 1 2 | 9 17 | (+) 1049 | 0.006532 |
| 3 1 2 1 | 3 6 1 2 | 9 17 | (-) 1049 | -0.005235 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | -0.010258 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | 0.007603 |
| 3 1 2 1 | 4 7 1 2 | 10 18 | (+) 1066 | 0.011784 |
| 3 1 2 1 | 4 7 1 2 | 10 18 | (-) 1066 | -0.018418 |
| 3 1 2 1 | 5 7 1 2 | 11 18 | (-) 1067 | -0.005922 |
| 3 1 2 1 | 1 8 1 2 | 7 19 | (-) 1079 | -0.015312 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.015870 |
| 3 1 2 1 | 4 8 1 2 | 10 19 | (+) 1082 | 0.006963 |
| 3 1 2 1 | 4 8 1 2 | 10 19 | (-) 1082 | -0.008755 |
| 3 1 2 1 | 5 8 1 2 | 11 19 | (+) 1083 | -0.011642 |
| 3 1 2 1 | 5 8 1 2 | 11 19 | (-) 1083 | 0.011862 |
| 3 1 2 1 | 1 10 1 2 | 7 21 | (+) 1111 | -0.004645 |
| 3 1 2 1 | 4 8 1 3 | 10 30 | (+) 1258 | 0.005080 |
| 3 1 2 1 | 4 8 1 3 | 10 30 | (-) 1258 | -0.006071 |
| 3 1 2 1 | 2 9 1 3 | 8 31 | (+) 1272 | -0.009792 |
| 3 1 2 1 | 2 9 1 3 | 8 31 | (-) 1272 | 0.010462 |
| 3 1 2 1 | 3 9 1 3 | 9 31 | (+) 1273 | -0.009332 |
| 3 1 2 1 | 3 9 1 3 | 9 31 | (-) 1273 | 0.010703 |
| 3 1 2 1 | 4 9 1 3 | 10 31 | (+) 1274 | -0.007920 |
| 3 1 2 1 | 4 9 1 3 | 10 31 | (-) 1274 | 0.007988 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.015869 |
| 2 1 3 1 | 3 6 1 2 | 14 17 | (+) 1054 | -0.010726 |
| 2 1 3 1 | 3 6 1 2 | 14 17 | (-) 1054 | 0.011645 |
| 2 1 3 1 | 1 7 1 2 | 12 18 | (+) 1068 | 0.007106 |
| 2 1 3 1 | 1 7 1 2 | 12 18 | (-) 1068 | -0.005672 |
| 2 1 3 1 | 2 7 1 2 | 13 18 | (+) 1069 | -0.004206 |
| 2 1 3 1 | 2 7 1 2 | 13 18 | (-) 1069 | 0.005136 |
| 2 1 3 1 | 4 7 1 2 | 15 18 | (+) 1071 | -0.004273 |
| 2 1 3 1 | 4 7 1 2 | 15 18 | (-) 1071 | 0.007164 |
| 2 1 3 1 | 1 8 1 2 | 12 19 | (+) 1084 | 0.015159 |
| 2 1 3 1 | 1 8 1 2 | 12 19 | (-) 1084 | -0.013878 |
| 2 1 3 1 | 2 8 1 3 | 13 30 | (+) 1261 | -0.006059 |
| 2 1 3 1 | 2 8 1 3 | 13 30 | (-) 1261 | 0.005779 |
| 2 1 3 1 | 4 8 1 3 | 15 30 | (-) 1263 | -0.004820 |
| 2 1 3 1 | 5 8 1 3 | 16 30 | (+) 1264 | 0.006531 |
| 2 1 3 1 | 5 8 1 3 | 16 30 | (-) 1264 | -0.005235 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | -0.010251 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | 0.007598 |
| 2 1 3 1 | 1 10 1 3 | 12 32 | (-) 1292 | -0.008753 |
| 2 1 3 1 | 2 10 1 3 | 13 32 | (-) 1293 | 0.011859 |
| 2 1 3 1 | 3 10 1 3 | 14 32 | (-) 1294 | -0.013874 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.017924 |
| 4 2 1 2 | 2 2 3 1 | 6 35 | (+) 1334 | -0.006962 |
| 4 2 1 2 | 1 5 1 1 | 1 38 | (+) 1377 | 0.011639 |
| 2 2 3 2 | 1 1 1 1 | 12 34 | (+) 1324 | 0.005797 |
| 2 2 3 2 | 1 1 1 1 | 12 34 | (-) 1324 | -0.006753 |
| 2 2 3 2 | 3 1 1 1 | 14 34 | (+) 1326 | -0.004644 |
| 2 3 3 3 | 1 2 1 1 | 12 40 | (+) 1420 | -0.015155 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.198925
Printed all double excitations greater than 0.004142
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.5358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3899 %
Double Excitation Contribution (+/-): 0.3671 % / 1.2430 %
||T1||/||T2|| : 7.8172
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 | | 0.686205 |
| 3 2 | 1 1 | 7 | | -0.686018 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.060761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.198383
Printed all double excitations greater than 0.025378
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 : -122.7037983619885750
Iter. 1: Coupled cluster CCSD energy : -122.7120651099594966
Iter. 2: Coupled cluster CCSD energy : -122.7162691979961124
Iter. 3: Coupled cluster CCSD energy : -122.7161468386703973
Iter. 4: Coupled cluster CCSD energy : -122.7161453477868207
Iter. 5: Coupled cluster CCSD energy : -122.7161443807615200
Iter. 6: Coupled cluster CCSD energy : -122.7161417239855865
Iter. 7: Coupled cluster CCSD energy : -122.7161418431579847
Iter. 8: Coupled cluster CCSD energy : -122.7161418715698318
Iter. 9: Coupled cluster CCSD energy : -122.7161418692303698
CCSD energy converged to within 0.10D-07 is -122.716141869230
Final 2-norm of the CC vector function: 5.78193545D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -122.4811756446
Total RSTAR energy: -122.7037983620
Total CCSD energy: -122.7161418692
+--------------------------------------------+
! 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 0.3383102125 9.2058891741
2 0.5354253474 14.5696648435
3 0.7252107094 19.7339872462
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -122.377831656744902
@@ 1 2 -122.180716521842442
@@ 1 3 -121.990931159846966
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2765 %
Double Excitation Contribution : 3.7235 %
||T1||/||T2|| : 5.0850
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 | | 0.979897 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | 0.062470 |
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.127320 |
| 1 1 1 1 | 4 1 3 3 | 26 23 | 348 | -0.061190 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.049327 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.049327 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.196241
Printed all double excitations greater than 0.038592
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5697 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7093 %
Double Excitation Contribution : 3.2907 %
||T1||/||T2|| : 5.4211
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 24 | | 0.978393 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | 0.098091 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.070008 |
| 2 2 1 1 | 2 2 3 3 | 12 12 | 1024 | -0.054115 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.070007 |
| 3 3 1 1 | 2 2 3 3 | 12 12 | 1430 | -0.054115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.196682
Printed all double excitations greater than 0.036280
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.0205 %
Double Excitation Contribution : 93.9795 %
||T1||/||T2|| : 0.2531
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 24 | | 0.108647 |
| 1 1 | 4 3 | 26 | | 0.141034 |
| 2 2 | 1 1 | 34 | | -0.113989 |
| 3 3 | 1 1 | 39 | | -0.114004 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.555257 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.376250 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.555332 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.376302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.049074
Printed all double excitations greater than 0.193886
--------------------------
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 0.3150722343 8.5735516221
2 0.4353823789 11.8473571893
3 0.7760664054 21.1178411305
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -122.401069634905397
@@ 1 2 -122.280759490375985
@@ 1 3 -121.940075463803709
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2618 %
Double Excitation Contribution (+/-): 0.0882 % / 0.6500 %
||T1||/||T2|| : 11.5959
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 | | 0.990795 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.049274 |
| 1 1 1 1 | 4 1 3 3 | 26 23 | (-) 348 | -0.033467 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.024739 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.024739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.199260
Printed all double excitations greater than 0.017184
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6375 %
Double Excitation Contribution (+/-): 0.0315 % / 0.3310 %
||T1||/||T2|| : 16.5791
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 24 | | 0.992940 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.022137 |
| 1 1 1 1 | 4 2 3 3 | 26 24 | (-) 349 | -0.015108 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | -0.025087 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | -0.025087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.199637
Printed all double excitations greater than 0.012042
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.1178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6682 %
Double Excitation Contribution (+/-): 0.4208 % / 0.9110 %
||T1||/||T2|| : 8.6074
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 12 | | 0.972807 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 2 | 24 12 | (+) 288 | 0.030042 |
| 1 1 1 1 | 2 1 3 2 | 24 12 | (-) 288 | 0.035173 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | -0.023396 |
| 2 1 2 1 | 4 1 1 2 | 37 12 | (-) 678 | 0.025237 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | -0.023396 |
| 3 1 3 1 | 4 1 1 2 | 42 12 | (-) 873 | 0.025237 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.198664
Printed all double excitations greater than 0.023081
*******************************************************************************
--------------------------
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 0.3086350630 8.3983872810
2 0.6310990423 17.1730785147
3 0.7815977636 21.2683570427
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -122.407506806192117
@@ 2 2 -122.085042826926554
@@ 2 3 -121.934544105641919
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3984 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2722 %
Double Excitation Contribution : 4.7278 %
||T1||/||T2|| : 4.4890
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 | | 0.974740 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.075885 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.150267 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.079214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.195215
Printed all double excitations greater than 0.043487
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7829 %
Double Excitation Contribution : 7.2171 %
||T1||/||T2|| : 3.5855
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 12 | | 0.958213 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.059300 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.180671 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.119282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.192648
Printed all double excitations greater than 0.053729
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.2684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.3150 %
Double Excitation Contribution : 16.6850 %
||T1||/||T2|| : 2.2346
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 | | -0.890300 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.317047 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.154399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.182554
Printed all double excitations greater than 0.081694
*******************************************************************************
--------------------------
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 0.2409243691 6.5558855739
2 0.5481779283 14.9166802221
3 0.7633048133 20.7705805440
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -122.475217500100612
@@ 2 2 -122.167963940942073
@@ 2 3 -121.952837055930075
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5066 %
Double Excitation Contribution (+/-): 0.0440 % / 0.4493 %
||T1||/||T2|| : 14.2014
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 | | 0.970797 |
| 2 1 | 2 3 | 12 | | -0.223751 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.018162 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.041251 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.022651 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | 0.015957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9977
Printed all single excitations greater than 0.199506
Printed all double excitations greater than 0.014048
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9167 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4645 %
Double Excitation Contribution (+/-): 0.0610 % / 0.4745 %
||T1||/||T2|| : 13.6293
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 | | 0.215870 |
| 2 1 | 2 3 | 12 | | 0.972799 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.018793 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.014639 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.016726 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | -0.032668 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | -0.024797 |
| 1 1 2 1 | 8 7 1 2 | 23 18 | (-) 499 | 0.020037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9979
Printed all single excitations greater than 0.199464
Printed all double excitations greater than 0.014635
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 69.4241 %
Double Excitation Contribution (+/-): 0.3536 % / 30.2223 %
||T1||/||T2|| : 1.5068
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 | | 0.185506 |
| 2 1 | 1 2 | 6 | | 0.785539 |
| 2 1 | 2 2 | 7 | | -0.174388 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.498043 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | -0.185765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.166642
Printed all double excitations greater than 0.110591
*******************************************************************************
--------------------------
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 0.3086350630 8.3983872810
2 0.6310990423 17.1730785147
3 0.7815977636 21.2683570427
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -122.407506806192117
@@ 3 2 -122.085042826926582
@@ 3 3 -121.934544105641919
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3984 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2722 %
Double Excitation Contribution : 4.7278 %
||T1||/||T2|| : 4.4890
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 | | 0.974740 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.075885 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.150267 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.079214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.195215
Printed all double excitations greater than 0.043487
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7829 %
Double Excitation Contribution : 7.2171 %
||T1||/||T2|| : 3.5855
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 12 | | 0.958213 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.059300 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.180671 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.119282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.192648
Printed all double excitations greater than 0.053729
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.2684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.3150 %
Double Excitation Contribution : 16.6850 %
||T1||/||T2|| : 2.2346
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 | | -0.890300 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.317047 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.154399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.182554
Printed all double excitations greater than 0.081694
*******************************************************************************
--------------------------
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 0.2409243691 6.5558855739
2 0.5481779283 14.9166802221
3 0.7633048133 20.7705805440
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -122.475217500100612
@@ 3 2 -122.167963940942087
@@ 3 3 -121.952837055930075
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5066 %
Double Excitation Contribution (+/-): 0.0440 % / 0.4493 %
||T1||/||T2|| : 14.2014
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 | | 0.970797 |
| 3 1 | 2 3 | 12 | | -0.223751 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.018162 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.041251 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.022651 |
| 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.015957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9977
Printed all single excitations greater than 0.199506
Printed all double excitations greater than 0.014048
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9167 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4645 %
Double Excitation Contribution (+/-): 0.0610 % / 0.4745 %
||T1||/||T2|| : 13.6293
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 | | 0.215870 |
| 3 1 | 2 3 | 12 | | 0.972799 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.018793 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.014639 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | 0.016726 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | -0.032668 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | -0.024797 |
| 1 1 3 1 | 6 7 1 2 | 23 18 | (-) 499 | 0.020037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9979
Printed all single excitations greater than 0.199464
Printed all double excitations greater than 0.014635
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 69.4241 %
Double Excitation Contribution (+/-): 0.3536 % / 30.2223 %
||T1||/||T2|| : 1.5068
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 | | 0.185506 |
| 3 1 | 1 2 | 6 | | 0.785539 |
| 3 1 | 2 2 | 7 | | -0.174388 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.498043 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | -0.185765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.166642
Printed all double excitations greater than 0.110591
*******************************************************************************
--------------------------
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 0.6782608454 18.4564164575
2 0.8777997337 23.8861458127
3 0.8877429750 24.1567151738
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -122.037881023877119
@@ 4 2 -121.838342135545986
@@ 4 3 -121.828398894181475
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.4564 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.2018 %
Double Excitation Contribution : 88.7982 %
||T1||/||T2|| : 0.3552
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 | | 0.092907 |
| 3 2 | 1 1 | 7 | | 0.092907 |
| 4 1 | 1 3 | 5 | | -0.305833 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.831396 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.305332 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.305332 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.066938
Printed all double excitations greater than 0.188466
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.8861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.7230 %
Double Excitation Contribution : 63.2770 %
||T1||/||T2|| : 0.7618
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 | | 0.424635 |
| 3 2 | 1 1 | 7 | | -0.424635 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.553330 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.553330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.121199
Printed all double excitations greater than 0.159094
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.1567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.3149 %
Double Excitation Contribution : 21.6851 %
||T1||/||T2|| : 1.9004
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 5 | | 0.850272 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.344265 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.113884 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.113884 |
| 3 2 1 1 | 2 2 3 3 | 12 12 | 320 | -0.194629 |
| 4 1 1 1 | 1 2 2 2 | 3 13 | 979 | 0.109408 |
| 4 1 1 1 | 2 2 3 2 | 6 13 | 982 | -0.100759 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.176991
Printed all double excitations greater than 0.093134
*******************************************************************************
--------------------------
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 0.6696709540 18.2226736248
2 0.8244714714 22.4350099777
3 0.8775960393 23.8806030058
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -122.046470915182695
@@ 4 2 -121.891670397855265
@@ 4 3 -121.838545829957695
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.2227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.5654 %
Double Excitation Contribution (+/-): 0.2611 % / 92.1735 %
||T1||/||T2|| : 0.2861
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 | | -0.189653 |
| 3 2 | 1 1 | 7 | | 0.189653 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.865274 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.285180 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.285180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.055010
Printed all double excitations greater than 0.192286
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.4350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5021 %
Double Excitation Contribution (+/-): 0.0755 % / 0.4224 %
||T1||/||T2|| : 14.1366
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 5 | | 0.954224 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 2 2 2 | 3 13 | (-) 979 | -0.024801 |
| 4 1 1 1 | 2 2 2 2 | 4 13 | (-) 980 | -0.027622 |
| 4 1 1 1 | 2 2 3 2 | 6 13 | (-) 982 | 0.024363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9553
Printed all single excitations greater than 0.199501
Printed all double excitations greater than 0.014112
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.8806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.3476 %
Double Excitation Contribution (+/-): 0.3152 % / 15.3371 %
||T1||/||T2|| : 2.3214
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 | | 0.612887 |
| 3 2 | 1 1 | 7 | | 0.612886 |
| 4 1 | 1 3 | 5 | | -0.254078 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.267226 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.267227 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.183682
Printed all double excitations greater than 0.079126
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 : -122.7161418692303698
Iter. 1: Coupled cluster CC3 energy : -122.7195938195000622
Iter. 2: Coupled cluster CC3 energy : -122.7196254823886363
Iter. 3: Coupled cluster CC3 energy : -122.7197512865228077
Iter. 4: Coupled cluster CC3 energy : -122.7197599731803734
Iter. 5: Coupled cluster CC3 energy : -122.7197580200876672
Iter. 6: Coupled cluster CC3 energy : -122.7197577663502983
Iter. 7: Coupled cluster CC3 energy : -122.7197577910885684
Iter. 8: Coupled cluster CC3 energy : -122.7197577865274525
CC3 energy converged to within 0.10D-07 is -122.719757786527
Final 2-norm of the CC vector function: 5.46090636D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -122.4811756446
Total RSTAR energy: -122.7161418692
Total CC3 energy: -122.7197577865
+--------------------------------------------+
! 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= 0.725211
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3375612394 9.1855085789
2 0.5340031382 14.5309645622
3 0.6908047251 18.7977527896
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -122.382196547158387
@@ 1 2 -122.185754648352827
@@ 1 3 -122.028953061395640
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7948 %
Double Excitation Contribution : 4.2052 %
||T1||/||T2|| : 4.7728
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 | | 0.977464 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | 0.070977 |
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.133701 |
| 1 1 1 1 | 4 1 3 3 | 26 23 | 348 | -0.062447 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.053450 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.053450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.195750
Printed all double excitations greater than 0.041013
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2873 %
Double Excitation Contribution : 3.7127 %
||T1||/||T2|| : 5.0926
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 24 | | 0.976481 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | 0.099004 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.079966 |
| 2 2 1 1 | 2 2 3 3 | 12 12 | 1024 | -0.056099 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.079966 |
| 3 3 1 1 | 2 2 3 3 | 12 12 | 1430 | -0.056099 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.196252
Printed all double excitations greater than 0.038537
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.7978 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.4890 %
Double Excitation Contribution : 94.5110 %
||T1||/||T2|| : 0.2410
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 24 | | 0.137939 |
| 1 1 | 4 3 | 26 | | 0.128890 |
| 2 2 | 1 1 | 34 | | -0.092900 |
| 3 3 | 1 1 | 39 | | -0.092941 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.560738 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.367970 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.560967 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.368121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.046857
Printed all double excitations greater than 0.194434
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= 0.690805
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.337585 9.186155
2 0.534026 14.531588
3 0.691180 18.807971
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= 0.691180
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.337585 9.186150
2 0.534026 14.531583
3 0.691177 18.807872
Converged root to diff. 0.000004 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -122.028581194600960
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7998 %
Double Excitation Contribution : 4.2002 %
||T1||/||T2|| : 4.7758
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 | | 0.977490 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | 0.070873 |
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.133636 |
| 1 1 1 1 | 4 1 3 3 | 26 23 | 348 | -0.062451 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.053409 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.053409 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.195755
Printed all double excitations greater than 0.040989
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2925 %
Double Excitation Contribution : 3.7075 %
||T1||/||T2|| : 5.0963
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 24 | | 0.976507 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | 0.098993 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.079827 |
| 2 2 1 1 | 2 2 3 3 | 12 12 | 1024 | -0.056087 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.079829 |
| 3 3 1 1 | 2 2 3 3 | 12 12 | 1430 | -0.056087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.196257
Printed all double excitations greater than 0.038510
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.8079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.4862 %
Double Excitation Contribution : 94.5138 %
||T1||/||T2|| : 0.2409
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 24 | | 0.137461 |
| 1 1 | 4 3 | 26 | | 0.129031 |
| 2 2 | 1 1 | 34 | | -0.093070 |
| 3 3 | 1 1 | 39 | | -0.093124 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.560604 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.368169 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.560907 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.368370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.046845
Printed all double excitations greater than 0.194436
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= 0.534026
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.337684 9.188838
2 0.534127 14.534343
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= 0.534127
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.337684 9.188837
2 0.534127 14.534342
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -122.185630537997241
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1888 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8244 %
Double Excitation Contribution : 4.1756 %
||T1||/||T2|| : 4.7904
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 | | 0.977615 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | 0.070393 |
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.133303 |
| 1 1 1 1 | 4 1 3 3 | 26 23 | 348 | -0.062415 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.053229 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.053229 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.195780
Printed all double excitations greater than 0.040869
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3174 %
Double Excitation Contribution : 3.6826 %
||T1||/||T2|| : 5.1142
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 24 | | 0.976632 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | 0.098974 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.079203 |
| 2 2 1 1 | 2 2 3 3 | 12 12 | 1024 | -0.055999 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.079203 |
| 3 3 1 1 | 2 2 3 3 | 12 12 | 1430 | -0.055999 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.196283
Printed all double excitations greater than 0.038380
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.337684
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.337796 9.191890
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.337796
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.337796 9.191889
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 -122.381962066299579
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8513 %
Double Excitation Contribution : 4.1487 %
||T1||/||T2|| : 4.8066
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 | | 0.977752 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | 0.069870 |
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.132930 |
| 1 1 1 1 | 4 1 3 3 | 26 23 | 348 | -0.062369 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.053033 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.053033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.195807
Printed all double excitations greater than 0.040737
--------------------------
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= 0.776066
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3144907734 8.5577292654
2 0.4360414557 11.8652915833
3 0.7800849359 21.2271909060
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -122.405267013128551
@@ 1 2 -122.283716330797205
@@ 1 3 -121.939672850669382
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5577 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1813 %
Double Excitation Contribution (+/-): 0.0983 % / 0.7204 %
||T1||/||T2|| : 11.0063
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 | | 0.990235 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.051575 |
| 1 1 1 1 | 4 1 3 3 | 26 23 | (-) 348 | -0.034258 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.026733 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.026733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.199180
Printed all double excitations greater than 0.018097
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8653 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5982 %
Double Excitation Contribution (+/-): 0.0354 % / 0.3664 %
||T1||/||T2|| : 15.7440
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 24 | | 0.992791 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.023860 |
| 1 1 1 1 | 4 2 3 3 | 26 24 | (-) 349 | -0.015325 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | -0.026330 |
| 1 2 2 1 | 2 2 1 3 | 17 12 | (-) 1094 | 0.012806 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | -0.026330 |
| 1 3 3 1 | 2 2 1 3 | 19 12 | (-) 1535 | 0.012806 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.199598
Printed all double excitations greater than 0.012678
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.2272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2184 %
Double Excitation Contribution (+/-): 0.5776 % / 1.2040 %
||T1||/||T2|| : 7.4250
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 12 | | 0.969677 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 2 | 24 12 | (+) 288 | 0.038864 |
| 1 1 1 1 | 2 1 3 2 | 24 12 | (-) 288 | 0.044702 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | -0.028857 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | -0.028857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.198210
Printed all double excitations greater than 0.026695
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= 0.780085
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.314490 8.557700
2 0.436042 11.865302
3 0.780099 21.227573
Converged root to diff. -0.000014 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -121.939658792680476
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5577 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1813 %
Double Excitation Contribution (+/-): 0.0983 % / 0.7204 %
||T1||/||T2|| : 11.0063
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 | | 0.990235 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.051575 |
| 1 1 1 1 | 4 1 3 3 | 26 23 | (-) 348 | -0.034258 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.026733 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.026733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.199180
Printed all double excitations greater than 0.018097
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8653 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5982 %
Double Excitation Contribution (+/-): 0.0354 % / 0.3664 %
||T1||/||T2|| : 15.7440
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 24 | | 0.992791 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.023860 |
| 1 1 1 1 | 4 2 3 3 | 26 24 | (-) 349 | -0.015325 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | -0.026330 |
| 1 2 2 1 | 2 2 1 3 | 17 12 | (-) 1094 | 0.012806 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | -0.026330 |
| 1 3 3 1 | 2 2 1 3 | 19 12 | (-) 1535 | 0.012806 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.199598
Printed all double excitations greater than 0.012678
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.2276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2184 %
Double Excitation Contribution (+/-): 0.5776 % / 1.2040 %
||T1||/||T2|| : 7.4250
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 12 | | 0.969677 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 2 | 24 12 | (+) 288 | 0.038864 |
| 1 1 1 1 | 2 1 3 2 | 24 12 | (-) 288 | 0.044702 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | -0.028857 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | -0.028857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.198210
Printed all double excitations greater than 0.026695
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= 0.436042
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.314692 8.563201
2 0.436054 11.865645
Converged root to diff. -0.000013 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -122.283703331247565
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1887 %
Double Excitation Contribution (+/-): 0.0975 % / 0.7138 %
||T1||/||T2|| : 11.0571
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 | | 0.990293 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.051333 |
| 1 1 1 1 | 4 1 3 3 | 26 23 | (-) 348 | -0.034197 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.026563 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.026563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.199187
Printed all double excitations greater than 0.018014
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6015 %
Double Excitation Contribution (+/-): 0.0350 % / 0.3635 %
||T1||/||T2|| : 15.8086
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 24 | | 0.992804 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.023691 |
| 1 1 1 1 | 4 2 3 3 | 26 24 | (-) 349 | -0.015309 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | -0.026256 |
| 1 2 2 1 | 2 2 1 3 | 17 12 | (-) 1094 | 0.012728 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | -0.026256 |
| 1 3 3 1 | 2 2 1 3 | 19 12 | (-) 1535 | 0.012728 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.199601
Printed all double excitations greater than 0.012626
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.314692
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.314754 8.564903
Converged root to diff. -0.000063 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -122.405003395407874
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1909 %
Double Excitation Contribution (+/-): 0.0972 % / 0.7120 %
||T1||/||T2|| : 11.0720
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 | | 0.990305 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.051262 |
| 1 1 1 1 | 4 1 3 3 | 26 23 | (-) 348 | -0.034181 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.026518 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.026518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.199189
Printed all double excitations greater than 0.017990
*******************************************************************************
--------------------------
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= 0.781598
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3079587763 8.3799845837
2 0.6286746319 17.1071069517
3 0.7459833112 20.2992384960
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -122.411799010191572
@@ 2 2 -122.091083154627668
@@ 2 3 -121.973774475300601
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8327 %
Double Excitation Contribution : 5.1673 %
||T1||/||T2|| : 4.2840
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 | | 0.972503 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.085054 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.155612 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.080197 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.194764
Printed all double excitations greater than 0.045463
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1071 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5364 %
Double Excitation Contribution : 8.4636 %
||T1||/||T2|| : 3.2887
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 12 | | 0.951871 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.082129 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.197873 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.125387 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.191349
Printed all double excitations greater than 0.058185
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.5136 %
Double Excitation Contribution : 96.4864 %
||T1||/||T2|| : 0.1908
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 | | -0.126312 |
| 2 1 | 1 2 | 6 | | 0.096845 |
| 2 1 | 1 3 | 11 | | 0.055411 |
| 2 1 | 2 3 | 12 | | 0.039596 |
| 2 1 | 4 3 | 14 | | 0.061343 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.876158 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | 0.400375 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.037489
Printed all double excitations greater than 0.196455
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= 0.745983
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.307978 8.380513
2 0.628719 17.108304
3 0.746529 20.314078
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= 0.746529
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.307978 8.380506
2 0.628718 17.108287
3 0.746520 20.313855
Converged root to diff. 0.000008 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -121.973237336929103
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8380 %
Double Excitation Contribution : 5.1620 %
||T1||/||T2|| : 4.2863
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 | | 0.972530 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.084927 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.155555 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.080183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.194770
Printed all double excitations greater than 0.045440
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5488 %
Double Excitation Contribution : 8.4512 %
||T1||/||T2|| : 3.2913
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 12 | | 0.951934 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.081710 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.197774 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.125362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.191362
Printed all double excitations greater than 0.058142
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3139 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.5463 %
Double Excitation Contribution : 96.4537 %
||T1||/||T2|| : 0.1917
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 | | -0.126721 |
| 2 1 | 1 2 | 6 | | 0.098102 |
| 2 1 | 1 3 | 11 | | 0.055405 |
| 2 1 | 2 3 | 12 | | 0.039086 |
| 2 1 | 4 3 | 14 | | 0.061364 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.875748 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | 0.400775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.037663
Printed all double excitations greater than 0.196422
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= 0.628718
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.308038 8.382142
2 0.628854 17.111999
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= 0.628854
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.308038 8.382140
2 0.628854 17.111995
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -122.090903530030246
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8555 %
Double Excitation Contribution : 5.1445 %
||T1||/||T2|| : 4.2940
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 | | 0.972620 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.084531 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.155349 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.080157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.194788
Printed all double excitations greater than 0.045363
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1120 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6067 %
Double Excitation Contribution : 8.3933 %
||T1||/||T2|| : 3.3037
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 12 | | 0.952231 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.080514 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.197036 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.125111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.191423
Printed all double excitations greater than 0.057942
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.308038
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.308186 8.386167
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.308186
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.308186 8.386165
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -122.411571877843841
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8953 %
Double Excitation Contribution : 5.1047 %
||T1||/||T2|| : 4.3116
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 | | 0.972826 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.083624 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.154889 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.080104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.194828
Printed all double excitations greater than 0.045187
*******************************************************************************
--------------------------
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= 0.763305
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2409961237 6.5578381155
2 0.5471503676 14.8887188729
3 0.7213534483 19.6290258338
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -122.478761662812275
@@ 2 2 -122.172607418945702
@@ 2 3 -121.998404338193950
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4631 %
Double Excitation Contribution (+/-): 0.0481 % / 0.4888 %
||T1||/||T2|| : 13.6111
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 | | 0.970490 |
| 2 1 | 2 3 | 12 | | -0.224102 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.020351 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.042487 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.023058 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | 0.017266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9976
Printed all single excitations greater than 0.199462
Printed all double excitations greater than 0.014654
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3954 %
Double Excitation Contribution (+/-): 0.0705 % / 0.5341 %
||T1||/||T2|| : 12.8214
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 | | 0.217716 |
| 2 1 | 2 3 | 12 | | 0.972069 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.019926 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.018319 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | -0.035780 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | -0.025358 |
| 1 1 2 1 | 8 7 1 2 | 23 18 | (-) 499 | 0.020550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9977
Printed all single excitations greater than 0.199394
Printed all double excitations greater than 0.015552
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.2318 %
Double Excitation Contribution (+/-): 0.2566 % / 88.5116 %
||T1||/||T2|| : 0.3557
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 | | 0.222183 |
| 2 1 | 1 2 | 6 | | 0.227602 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.876007 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | -0.299578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.067028
Printed all double excitations greater than 0.188434
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= 0.721353
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.241003 6.558034
2 0.547170 14.889246
3 0.722014 19.647011
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= 0.722014
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.241003 6.558031
2 0.547169 14.889238
3 0.722005 19.646760
Converged root to diff. 0.000009 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -121.997752615018470
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4633 %
Double Excitation Contribution (+/-): 0.0481 % / 0.4886 %
||T1||/||T2|| : 13.6129
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 | | 0.970493 |
| 2 1 | 2 3 | 12 | | -0.224090 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.020320 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.042485 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.023057 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | 0.017266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9976
Printed all single excitations greater than 0.199463
Printed all double excitations greater than 0.014652
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3956 %
Double Excitation Contribution (+/-): 0.0705 % / 0.5339 %
||T1||/||T2|| : 12.8239
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 | | 0.217666 |
| 2 1 | 2 3 | 12 | | 0.972082 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.019925 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.018318 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | -0.035753 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | -0.025359 |
| 1 1 2 1 | 8 7 1 2 | 23 18 | (-) 499 | 0.020545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9977
Printed all single excitations greater than 0.199395
Printed all double excitations greater than 0.015549
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6468 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.3900 %
Double Excitation Contribution (+/-): 0.2565 % / 88.3535 %
||T1||/||T2|| : 0.3585
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 | | 0.222860 |
| 2 1 | 1 2 | 6 | | 0.230242 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.875005 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | -0.299879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.067498
Printed all double excitations greater than 0.188266
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= 0.547169
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.241065 6.559714
2 0.547285 14.892383
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= 0.547285
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.241065 6.559713
2 0.547285 14.892381
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 -122.172472827659817
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4656 %
Double Excitation Contribution (+/-): 0.0479 % / 0.4866 %
||T1||/||T2|| : 13.6426
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 | | 0.970509 |
| 2 1 | 2 3 | 12 | | -0.224074 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.020233 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.042408 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.023048 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | 0.017201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9976
Printed all single excitations greater than 0.199465
Printed all double excitations greater than 0.014621
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3993 %
Double Excitation Contribution (+/-): 0.0699 % / 0.5308 %
||T1||/||T2|| : 12.8638
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 | | 0.217546 |
| 2 1 | 2 3 | 12 | | 0.972126 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.019846 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.018224 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | -0.035646 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | -0.025326 |
| 1 1 2 1 | 8 7 1 2 | 23 18 | (-) 499 | 0.020531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9977
Printed all single excitations greater than 0.199398
Printed all double excitations greater than 0.015501
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.241065
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.241156 6.562178
Converged root to diff. -0.000091 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -122.478602192551094
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4690 %
Double Excitation Contribution (+/-): 0.0475 % / 0.4835 %
||T1||/||T2|| : 13.6860
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 | | 0.970540 |
| 2 1 | 2 3 | 12 | | -0.224018 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.020072 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.042298 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.023035 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | 0.017110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9976
Printed all single excitations greater than 0.199468
Printed all double excitations greater than 0.014575
*******************************************************************************
--------------------------
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= 0.781598
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3079587763 8.3799845837
2 0.6286746319 17.1071069517
3 0.7459833112 20.2992384960
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -122.411799010191572
@@ 3 2 -122.091083154627711
@@ 3 3 -121.973774475300601
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8327 %
Double Excitation Contribution : 5.1673 %
||T1||/||T2|| : 4.2840
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 | | 0.972503 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.085054 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.155612 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.080197 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.194764
Printed all double excitations greater than 0.045463
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1071 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5364 %
Double Excitation Contribution : 8.4636 %
||T1||/||T2|| : 3.2887
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 12 | | 0.951871 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.082129 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.197873 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.125387 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.191349
Printed all double excitations greater than 0.058185
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.5136 %
Double Excitation Contribution : 96.4864 %
||T1||/||T2|| : 0.1908
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 | | -0.126312 |
| 3 1 | 1 2 | 6 | | 0.096845 |
| 3 1 | 1 3 | 11 | | 0.055411 |
| 3 1 | 2 3 | 12 | | 0.039596 |
| 3 1 | 4 3 | 14 | | 0.061343 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.876158 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | 0.400375 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.037489
Printed all double excitations greater than 0.196455
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= 0.745983
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.307978 8.380513
2 0.628719 17.108304
3 0.746529 20.314078
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= 0.746529
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.307978 8.380506
2 0.628718 17.108287
3 0.746520 20.313855
Converged root to diff. 0.000008 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -121.973237336929103
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8380 %
Double Excitation Contribution : 5.1620 %
||T1||/||T2|| : 4.2863
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 | | 0.972530 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.084927 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.155555 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.080183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.194770
Printed all double excitations greater than 0.045440
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5488 %
Double Excitation Contribution : 8.4512 %
||T1||/||T2|| : 3.2913
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 12 | | 0.951934 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.081710 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.197774 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.125362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.191362
Printed all double excitations greater than 0.058142
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3139 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.5463 %
Double Excitation Contribution : 96.4537 %
||T1||/||T2|| : 0.1917
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 | | -0.126721 |
| 3 1 | 1 2 | 6 | | 0.098102 |
| 3 1 | 1 3 | 11 | | 0.055405 |
| 3 1 | 2 3 | 12 | | 0.039086 |
| 3 1 | 4 3 | 14 | | 0.061364 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.875748 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | 0.400775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.037663
Printed all double excitations greater than 0.196422
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= 0.628718
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.308038 8.382142
2 0.628854 17.111999
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= 0.628854
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.308038 8.382140
2 0.628854 17.111995
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -122.090903530030289
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8555 %
Double Excitation Contribution : 5.1445 %
||T1||/||T2|| : 4.2940
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 | | 0.972620 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.084531 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.155349 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.080157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.194788
Printed all double excitations greater than 0.045363
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1120 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6067 %
Double Excitation Contribution : 8.3933 %
||T1||/||T2|| : 3.3037
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 12 | | 0.952231 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.080514 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.197036 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.125111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.191423
Printed all double excitations greater than 0.057942
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.308038
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.308186 8.386167
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.308186
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.308186 8.386165
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -122.411571877843855
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8953 %
Double Excitation Contribution : 5.1047 %
||T1||/||T2|| : 4.3116
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 | | 0.972826 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.083624 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.154889 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.080104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.194828
Printed all double excitations greater than 0.045187
*******************************************************************************
--------------------------
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= 0.763305
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2409961237 6.5578381155
2 0.5471503676 14.8887188729
3 0.7213534483 19.6290258338
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -122.478761662812275
@@ 3 2 -122.172607418945745
@@ 3 3 -121.998404338193950
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4631 %
Double Excitation Contribution (+/-): 0.0481 % / 0.4888 %
||T1||/||T2|| : 13.6111
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 | | 0.970490 |
| 3 1 | 2 3 | 12 | | -0.224102 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.020351 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.042487 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.023058 |
| 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.017266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9976
Printed all single excitations greater than 0.199462
Printed all double excitations greater than 0.014654
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3954 %
Double Excitation Contribution (+/-): 0.0705 % / 0.5341 %
||T1||/||T2|| : 12.8214
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 | | 0.217716 |
| 3 1 | 2 3 | 12 | | 0.972069 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.019926 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | 0.018319 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | -0.035780 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | -0.025358 |
| 1 1 3 1 | 6 7 1 2 | 23 18 | (-) 499 | 0.020550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9977
Printed all single excitations greater than 0.199394
Printed all double excitations greater than 0.015552
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.2318 %
Double Excitation Contribution (+/-): 0.2566 % / 88.5116 %
||T1||/||T2|| : 0.3557
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 | | 0.222183 |
| 3 1 | 1 2 | 6 | | 0.227602 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.876007 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | -0.299578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.067028
Printed all double excitations greater than 0.188434
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= 0.721353
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.241003 6.558034
2 0.547170 14.889246
3 0.722014 19.647011
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= 0.722014
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.241003 6.558031
2 0.547169 14.889238
3 0.722005 19.646760
Converged root to diff. 0.000009 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -121.997752615018470
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4633 %
Double Excitation Contribution (+/-): 0.0481 % / 0.4886 %
||T1||/||T2|| : 13.6129
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 | | 0.970493 |
| 3 1 | 2 3 | 12 | | -0.224090 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.020320 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.042485 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.023057 |
| 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.017266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9976
Printed all single excitations greater than 0.199463
Printed all double excitations greater than 0.014652
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3956 %
Double Excitation Contribution (+/-): 0.0705 % / 0.5339 %
||T1||/||T2|| : 12.8239
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 | | 0.217666 |
| 3 1 | 2 3 | 12 | | 0.972082 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.019925 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | 0.018318 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | -0.035753 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | -0.025359 |
| 1 1 3 1 | 6 7 1 2 | 23 18 | (-) 499 | 0.020545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9977
Printed all single excitations greater than 0.199395
Printed all double excitations greater than 0.015549
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6468 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.3900 %
Double Excitation Contribution (+/-): 0.2565 % / 88.3535 %
||T1||/||T2|| : 0.3585
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 | | 0.222860 |
| 3 1 | 1 2 | 6 | | 0.230242 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.875005 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | -0.299879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.067498
Printed all double excitations greater than 0.188266
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= 0.547169
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.241065 6.559714
2 0.547285 14.892383
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= 0.547285
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.241065 6.559713
2 0.547285 14.892381
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 -122.172472827659846
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4656 %
Double Excitation Contribution (+/-): 0.0479 % / 0.4866 %
||T1||/||T2|| : 13.6426
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 | | 0.970509 |
| 3 1 | 2 3 | 12 | | -0.224074 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.020233 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.042408 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.023048 |
| 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.017201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9976
Printed all single excitations greater than 0.199465
Printed all double excitations greater than 0.014621
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3993 %
Double Excitation Contribution (+/-): 0.0699 % / 0.5308 %
||T1||/||T2|| : 12.8638
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 | | 0.217546 |
| 3 1 | 2 3 | 12 | | 0.972126 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.019846 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | 0.018224 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | -0.035646 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | -0.025326 |
| 1 1 3 1 | 6 7 1 2 | 23 18 | (-) 499 | 0.020531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9977
Printed all single excitations greater than 0.199398
Printed all double excitations greater than 0.015501
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.241065
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.241156 6.562178
Converged root to diff. -0.000091 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -122.478602192551094
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4690 %
Double Excitation Contribution (+/-): 0.0475 % / 0.4835 %
||T1||/||T2|| : 13.6860
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 | | 0.970540 |
| 3 1 | 2 3 | 12 | | -0.224018 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.020072 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.042298 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.023035 |
| 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.017110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9976
Printed all single excitations greater than 0.199468
Printed all double excitations greater than 0.014575
*******************************************************************************
--------------------------
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= 0.887743
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6443083177 17.5325211837
2 0.8603449940 23.4111781847
3 0.8791798330 23.9237002260
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -122.075449468788918
@@ 4 2 -121.859412792532993
@@ 4 3 -121.840577953507349
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.5325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.1156 %
Double Excitation Contribution : 91.8844 %
||T1||/||T2|| : 0.2972
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 | | 0.080288 |
| 3 2 | 1 1 | 7 | | 0.080288 |
| 4 1 | 1 3 | 5 | | -0.259392 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.854949 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.297440 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.297440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.056976
Printed all double excitations greater than 0.191713
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.4112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.9646 %
Double Excitation Contribution : 83.0354 %
||T1||/||T2|| : 0.4520
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 | | 0.289904 |
| 3 2 | 1 1 | 7 | | -0.289904 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.638014 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.638014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.082376
Printed all double excitations greater than 0.182248
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.9237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.5320 %
Double Excitation Contribution : 31.4680 %
||T1||/||T2|| : 1.4757
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 5 | | 0.824166 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.382510 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.201352 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.201352 |
| 3 2 1 1 | 2 2 3 3 | 12 12 | 320 | -0.226753 |
| 4 1 1 1 | 1 2 2 2 | 3 13 | 979 | 0.116842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.165568
Printed all double excitations greater than 0.112193
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= 0.879180
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.644407 17.535208
2 0.860392 23.412448
3 0.879213 23.924590
Converged root to diff. -0.000033 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -121.840545267966604
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.5352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.1220 %
Double Excitation Contribution : 91.8780 %
||T1||/||T2|| : 0.2973
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 | | 0.080283 |
| 3 2 | 1 1 | 7 | | 0.080283 |
| 4 1 | 1 3 | 5 | | -0.259519 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.854883 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.297480 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.297480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.056998
Printed all double excitations greater than 0.191706
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.4124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.9646 %
Double Excitation Contribution : 83.0354 %
||T1||/||T2|| : 0.4520
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 | | 0.289904 |
| 3 2 | 1 1 | 7 | | -0.289904 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.638014 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.638014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.082376
Printed all double excitations greater than 0.182248
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.9246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.5314 %
Double Excitation Contribution : 31.4686 %
||T1||/||T2|| : 1.4757
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 5 | | 0.824158 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.382607 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.201278 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.201278 |
| 3 2 1 1 | 2 2 3 3 | 12 12 | 320 | -0.226728 |
| 4 1 1 1 | 1 2 2 2 | 3 13 | 979 | 0.116844 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.165567
Printed all double excitations greater than 0.112194
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= 0.860392
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.644622 17.541064
2 0.860501 23.415417
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= 0.860501
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.644621 17.541030
2 0.860500 23.415401
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -121.859257614369000
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.5410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.1347 %
Double Excitation Contribution : 91.8653 %
||T1||/||T2|| : 0.2976
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 | | 0.080350 |
| 3 2 | 1 1 | 7 | | 0.080350 |
| 4 1 | 1 3 | 5 | | -0.259721 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.854740 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.297590 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.297590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.057043
Printed all double excitations greater than 0.191693
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.4154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.0523 %
Double Excitation Contribution : 82.9477 %
||T1||/||T2|| : 0.4534
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 | | 0.290648 |
| 3 2 | 1 1 | 7 | | -0.290648 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.637667 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.637667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.082589
Printed all double excitations greater than 0.182151
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.644621
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.646890 17.602765
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.646890
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.646868 17.602167
Converged root to diff. 0.000022 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -122.072890024451993
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.3089 %
Double Excitation Contribution : 91.6911 %
||T1||/||T2|| : 0.3010
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 | | 0.080974 |
| 3 2 | 1 1 | 7 | | 0.080974 |
| 4 1 | 1 3 | 5 | | -0.262648 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.852883 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.298848 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.298848 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.057650
Printed all double excitations greater than 0.191511
*******************************************************************************
--------------------------
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= 0.877596
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6324982072 17.2111517275
2 0.8239083460 22.4196865567
3 0.8656958428 23.5567821864
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -122.087259579355305
@@ 4 2 -121.895849440530995
@@ 4 3 -121.854061943765046
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.2112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.4865 %
Double Excitation Contribution (+/-): 0.3052 % / 94.2084 %
||T1||/||T2|| : 0.2409
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 | | -0.161390 |
| 3 2 | 1 1 | 7 | | 0.161390 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.881305 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.277751 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.277751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.046847
Printed all double excitations greater than 0.194436
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.4197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4317 %
Double Excitation Contribution (+/-): 0.0901 % / 0.4782 %
||T1||/||T2|| : 13.2273
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 5 | | 0.958034 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 2 2 2 | 3 13 | (-) 979 | -0.026753 |
| 4 1 1 1 | 2 2 2 2 | 4 13 | (-) 980 | -0.028438 |
| 4 1 1 1 | 2 2 3 2 | 6 13 | (-) 982 | 0.024702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.199431
Printed all double excitations greater than 0.015077
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.5568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 63.9753 %
Double Excitation Contribution (+/-): 0.4082 % / 35.6165 %
||T1||/||T2|| : 1.3326
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 | | 0.541597 |
| 3 2 | 1 1 | 7 | | 0.541597 |
| 4 1 | 1 3 | 5 | | -0.194992 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.414482 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.414482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.159969
Printed all double excitations greater than 0.120041
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= 0.865696
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.632646 17.215180
2 0.823912 22.419784
3 0.865732 23.557777
Converged root to diff. -0.000037 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -121.854025390537203
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.2152 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.4895 %
Double Excitation Contribution (+/-): 0.3050 % / 94.2055 %
||T1||/||T2|| : 0.2410
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 | | -0.161436 |
| 3 2 | 1 1 | 7 | | 0.161436 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.881264 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.277795 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.277795 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.046859
Printed all double excitations greater than 0.194433
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.4198 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4318 %
Double Excitation Contribution (+/-): 0.0901 % / 0.4781 %
||T1||/||T2|| : 13.2285
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 5 | | 0.958021 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 2 2 2 | 3 13 | (-) 979 | -0.026751 |
| 4 1 1 1 | 2 2 2 2 | 4 13 | (-) 980 | -0.028435 |
| 4 1 1 1 | 2 2 3 2 | 6 13 | (-) 982 | 0.024701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.199431
Printed all double excitations greater than 0.015076
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.5578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 63.9849 %
Double Excitation Contribution (+/-): 0.4078 % / 35.6073 %
||T1||/||T2|| : 1.3329
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 | | 0.541644 |
| 3 2 | 1 1 | 7 | | 0.541644 |
| 4 1 | 1 3 | 5 | | -0.194982 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.414433 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.414433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.159981
Printed all double excitations greater than 0.120025
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= 0.823912
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.633161 17.229192
2 0.823932 22.420344
Converged root to diff. -0.000021 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -121.895825298195689
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.2292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.5097 %
Double Excitation Contribution (+/-): 0.3043 % / 94.1860 %
||T1||/||T2|| : 0.2415
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 | | -0.161732 |
| 3 2 | 1 1 | 7 | | 0.161732 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.880955 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.278122 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.278122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.046946
Printed all double excitations greater than 0.194412
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.4203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4326 %
Double Excitation Contribution (+/-): 0.0899 % / 0.4776 %
||T1||/||T2|| : 13.2373
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 5 | | 0.958010 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 2 2 2 | 3 13 | (-) 979 | -0.026728 |
| 4 1 1 1 | 2 2 2 2 | 4 13 | (-) 980 | -0.028430 |
| 4 1 1 1 | 2 2 3 2 | 6 13 | (-) 982 | 0.024702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.199432
Printed all double excitations greater than 0.015066
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.633161
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.635317 17.287853
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.635317
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.635295 17.287266
Converged root to diff. 0.000022 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -122.084462447744443
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.2873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.5913 %
Double Excitation Contribution (+/-): 0.3017 % / 94.1069 %
||T1||/||T2|| : 0.2434
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 | | -0.162921 |
| 3 2 | 1 1 | 7 | | 0.162921 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.879832 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.279242 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.279242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.047292
Printed all double excitations greater than 0.194328
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -122.4811756446
Total MP2 energy: -122.7026347860
Total CC2 energy: -122.7037983620
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3397932 | 9.24624 | 74575.979 | 97.93 |
| ^1A1 | 2 | 0.5404074 | 14.70523 | 118605.724 | 98.68 |
| ^1A1 | 3 | 0.7999734 | 21.76838 | 175573.857 | 96.17 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3142842 | 8.55211 | 68977.410 | 99.58 |
| ^3A1 | 2 | 0.4314186 | 11.73950 | 94685.433 | 99.84 |
| ^3A1 | 3 | 0.7709835 | 20.97953 | 169211.325 | 98.72 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3125077 | 8.50377 | 68587.518 | 97.67 |
| ^1B1 | 2 | 0.6390182 | 17.38857 | 140248.293 | 98.03 |
| ^1B1 | 3 | 0.7746604 | 21.07958 | 170018.296 | 95.93 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2380623 | 6.47801 | 52248.644 | 99.74 |
| ^3B1 | 2 | 0.5459594 | 14.85631 | 119824.246 | 99.78 |
| ^3B1 | 3 | 0.7650469 | 20.81798 | 167908.377 | 98.52 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3125077 | 8.50377 | 68587.518 | 97.67 |
| ^1B2 | 2 | 0.6390182 | 17.38857 | 140248.293 | 98.03 |
| ^1B2 | 3 | 0.7746604 | 21.07958 | 170018.296 | 95.93 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2380623 | 6.47801 | 52248.644 | 99.74 |
| ^3B2 | 2 | 0.5459594 | 14.85631 | 119824.246 | 99.78 |
| ^3B2 | 3 | 0.7650469 | 20.81798 | 167908.377 | 98.52 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8722824 | 23.73601 | 191443.863 | 91.08 |
| ^1A2 | 2 | 0.9036367 | 24.58921 | 198325.328 | 96.29 |
| ^1A2 | 3 | 0.9040770 | 24.60119 | 198421.961 | 96.58 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.8224523 | 22.38007 | 180507.417 | 99.77 |
| ^3A2 | 2 | 0.8950752 | 24.35623 | 196446.292 | 98.93 |
| ^3A2 | 3 | 0.9016754 | 24.53584 | 197894.870 | 98.39 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -122.3640051976
2 ^1A1 -122.1633909134
3 ^1A1 -121.9038250021
1 ^3A1 -122.3895141558
2 ^3A1 -122.2723797806
3 ^3A1 -121.9328148305
1 ^1B1 -122.3912906345
2 ^1B1 -122.0647801168
3 ^1B1 -121.9291380006
1 ^3B1 -122.4657360219
2 ^3B1 -122.1578389191
3 ^3B1 -121.9387514990
1 ^1B2 -122.3912906345
2 ^1B2 -122.0647801168
3 ^1B2 -121.9291380006
1 ^3B2 -122.4657360219
2 ^3B2 -122.1578389191
3 ^3B2 -121.9387514990
1 ^1A2 -121.8315159341
2 ^1A2 -121.8001616724
3 ^1A2 -121.7997213764
1 ^3A2 -121.8813460471
2 ^3A2 -121.8087231903
3 ^3A2 -121.8021229828
Total SCF energy: -122.4811756446
Total RSTAR energy: -122.7037983620
Total CCSD energy: -122.7161418692
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3383102 | 9.20589 | 74250.508 | 96.28 |
| ^1A1 | 2 | 0.5354253 | 14.56966 | 117512.280 | 96.71 |
| ^1A1 | 3 | 0.7252107 | 19.73399 | 159165.352 | 6.02 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3150722 | 8.57355 | 69150.362 | 99.26 |
| ^3A1 | 2 | 0.4353824 | 11.84736 | 95555.386 | 99.64 |
| ^3A1 | 3 | 0.7760664 | 21.11784 | 170326.887 | 98.67 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3086351 | 8.39839 | 67737.566 | 95.27 |
| ^1B1 | 2 | 0.6310990 | 17.17308 | 138510.228 | 92.78 |
| ^1B1 | 3 | 0.7815978 | 21.26836 | 171540.879 | 83.32 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2409244 | 6.55589 | 52876.787 | 99.51 |
| ^3B1 | 2 | 0.5481779 | 14.91668 | 120311.148 | 99.46 |
| ^3B1 | 3 | 0.7633048 | 20.77058 | 167526.041 | 69.42 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3086351 | 8.39839 | 67737.566 | 95.27 |
| ^1B2 | 2 | 0.6310990 | 17.17308 | 138510.228 | 92.78 |
| ^1B2 | 3 | 0.7815978 | 21.26836 | 171540.879 | 83.32 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2409244 | 6.55589 | 52876.787 | 99.51 |
| ^3B2 | 2 | 0.5481779 | 14.91668 | 120311.148 | 99.46 |
| ^3B2 | 3 | 0.7633048 | 20.77058 | 167526.041 | 69.42 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6782608 | 18.45642 | 148861.048 | 11.20 |
| ^1A2 | 2 | 0.8777997 | 23.88615 | 192654.771 | 36.72 |
| ^1A2 | 3 | 0.8877430 | 24.15672 | 194837.060 | 78.31 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.6696710 | 18.22267 | 146975.784 | 7.57 |
| ^3A2 | 2 | 0.8244715 | 22.43501 | 180950.571 | 99.50 |
| ^3A2 | 3 | 0.8775960 | 23.88060 | 192610.065 | 84.35 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -122.3778316567
2 ^1A1 -122.1807165218
3 ^1A1 -121.9909311598
1 ^3A1 -122.4010696349
2 ^3A1 -122.2807594904
3 ^3A1 -121.9400754638
1 ^1B1 -122.4075068062
2 ^1B1 -122.0850428269
3 ^1B1 -121.9345441056
1 ^3B1 -122.4752175001
2 ^3B1 -122.1679639409
3 ^3B1 -121.9528370559
1 ^1B2 -122.4075068062
2 ^1B2 -122.0850428269
3 ^1B2 -121.9345441056
1 ^3B2 -122.4752175001
2 ^3B2 -122.1679639409
3 ^3B2 -121.9528370559
1 ^1A2 -122.0378810239
2 ^1A2 -121.8383421355
3 ^1A2 -121.8283988942
1 ^3A2 -122.0464709152
2 ^3A2 -121.8916703979
3 ^3A2 -121.8385458300
Total SCF energy: -122.4811756446
Total RSTAR energy: -122.7161418692
Total CC3 energy: -122.7197577865
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3377957 | 9.19189 | 74137.590 | 95.85 |
| ^1A1 | 2 | 0.5341272 | 14.53434 | 117227.380 | 96.32 |
| ^1A1 | 3 | 0.6911766 | 18.80787 | 151695.726 | 5.49 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3147544 | 8.56490 | 69080.603 | 99.19 |
| ^3A1 | 2 | 0.4360545 | 11.86565 | 95702.890 | 99.60 |
| ^3A1 | 3 | 0.7800990 | 21.22757 | 171211.938 | 98.22 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3081859 | 8.38617 | 67638.988 | 94.90 |
| ^1B1 | 2 | 0.6288543 | 17.11199 | 138017.555 | 91.61 |
| ^1B1 | 3 | 0.7465204 | 20.31385 | 163842.299 | 3.55 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2411556 | 6.56218 | 52927.535 | 99.47 |
| ^3B1 | 2 | 0.5472850 | 14.89238 | 120115.163 | 99.40 |
| ^3B1 | 3 | 0.7220052 | 19.64676 | 158461.817 | 11.39 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3081859 | 8.38617 | 67638.988 | 94.90 |
| ^1B2 | 2 | 0.6288543 | 17.11199 | 138017.555 | 91.61 |
| ^1B2 | 3 | 0.7465204 | 20.31385 | 163842.299 | 3.55 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2411556 | 6.56218 | 52927.535 | 99.47 |
| ^3B2 | 2 | 0.5472850 | 14.89238 | 120115.163 | 99.40 |
| ^3B2 | 3 | 0.7220052 | 19.64676 | 158461.817 | 11.39 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6468678 | 17.60217 | 141971.062 | 8.31 |
| ^1A2 | 2 | 0.8605002 | 23.41540 | 188857.956 | 17.05 |
| ^1A2 | 3 | 0.8792125 | 23.92459 | 192964.842 | 68.53 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.6352953 | 17.28727 | 139431.209 | 5.59 |
| ^3A2 | 2 | 0.8239325 | 22.42034 | 180832.277 | 99.43 |
| ^3A2 | 3 | 0.8657324 | 23.55778 | 190006.297 | 63.98 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -122.3819620663
2 ^1A1 -122.1856305380
3 ^1A1 -122.0285811946
1 ^3A1 -122.4050033954
2 ^3A1 -122.2837033312
3 ^3A1 -121.9396587927
1 ^1B1 -122.4115718778
2 ^1B1 -122.0909035300
3 ^1B1 -121.9732373369
1 ^3B1 -122.4786021926
2 ^3B1 -122.1724728277
3 ^3B1 -121.9977526150
1 ^1B2 -122.4115718778
2 ^1B2 -122.0909035300
3 ^1B2 -121.9732373369
1 ^3B2 -122.4786021926
2 ^3B2 -122.1724728277
3 ^3B2 -121.9977526150
1 ^1A2 -122.0728900245
2 ^1A2 -121.8592576144
3 ^1A2 -121.8405452680
1 ^3A2 -122.0844624477
2 ^3A2 -121.8958252982
3 ^3A2 -121.8540253905
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 772.823 112.379
Date and time (Linux) : Wed Oct 9 15:38:28 2019
Host name : nazare079.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 12 minutes 53 seconds
Total wall time used in DALTON: 1 minute 53 seconds
Date and time (Linux) : Wed Oct 9 15:38:28 2019
Host name : nazare079.cluster
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