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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 16:45:20 2019
Host name : nazare076.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIF/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=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 2.300
*******************************************************************
*********** 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: 3.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 3 :
"/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 0.62030285 Isotope 1
3 : 0.00000000 0.00000000 -1.67969715 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
---------------
Li 7.016005
F 18.998403
Total mass: 26.014408 amu
Natural abundance: 92.500 %
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
----------------------------------------------------------------------
Li 1 3.0000 27 15 [9s4p1d|3s2p1d]
F 1 9.0000 27 15 [9s4p1d|3s2p1d]
----------------------------------------------------------------------
total: 2 12.0000 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
Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.6796971471
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.6203028529
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 Li z 3
2 F z 6
Symmetry B1 ( 2)
3 Li x 1
4 F x 4
Symmetry B2 ( 3)
5 Li y 2
6 F y 5
Interatomic separations (in Angstrom):
--------------------------------------
Li F
------ ------
Li : 0.000000
F : 1.217108 0.000000
Max interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr)
between atoms 2 and 1, "F " and "Li ".
Min YX interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F Li 1.217108
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 7.590161 0.000000 1.000000 0.000000
IC 7.590161 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 66583.44 MHz ( 2.220984 cm-1)
@ Nuclear repulsion energy : 11.739130434783 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 16 6 6 2
Symmetry A1 ( 1)
1 Li s 1
2 Li s 2
3 Li s 3
4 Li pz 6
5 Li pz 9
6 Li dxx 10
7 Li dyy 13
8 Li 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 Li px 4
18 Li px 7
19 Li dxz 12
20 F px 19
21 F px 22
22 F dxz 27
Symmetry B2 ( 3)
23 Li py 5
24 Li py 8
25 Li dyz 14
26 F py 20
27 F py 23
28 F dyz 29
Symmetry A2 ( 4)
29 Li 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 0.54363424 1.38178031 4.60912299
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: 0.08 seconds
Total wall time used in HERMIT: 0.03 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
-26.383288 -2.576268 -1.558616 -0.685604 -0.180306
-0.105117
Huckel EWMO eigenvalues for symmetry : 2
-0.739660 -0.120340
Huckel EWMO eigenvalues for symmetry : 3
-0.739660 -0.120340
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 16:45:20 2019
Host name : nazare076.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 12
@ 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 6 | 4 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 12 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 -106.762390997 1.49D+00 -1.07D+02 4 1 1 0
Virial theorem: -V/T = 1.970763
@ MULPOP Li 0.65; F -0.65;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -106.836904128 6.65D-01 -7.45D-02 4 1 1 0
Virial theorem: -V/T = 2.002535
@ MULPOP Li 0.54; F -0.54;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -106.854485370 8.75D-02 -1.76D-02 4 1 1 0
Virial theorem: -V/T = 1.991892
@ MULPOP Li 0.62; F -0.62;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -106.855829348 2.45D-02 -1.34D-03 4 1 1 0
Virial theorem: -V/T = 1.992457
@ MULPOP Li 0.63; F -0.63;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -106.855971230 4.71D-03 -1.42D-04 4 1 1 0
Virial theorem: -V/T = 1.992413
@ MULPOP Li 0.63; F -0.63;
-----------------------------------------------------------------------------
@ 6 -106.855976721 8.32D-04 -5.49D-06 4 1 1 0
Virial theorem: -V/T = 1.992409
@ MULPOP Li 0.63; F -0.63;
-----------------------------------------------------------------------------
@ 7 -106.855976831 1.85D-04 -1.11D-07 4 1 1 0
Virial theorem: -V/T = 1.992419
@ MULPOP Li 0.63; F -0.63;
-----------------------------------------------------------------------------
@ 8 -106.855976835 2.21D-05 -3.31D-09 4 1 1 0
Virial theorem: -V/T = 1.992417
@ MULPOP Li 0.63; F -0.63;
-----------------------------------------------------------------------------
@ 9 -106.855976835 2.31D-06 -8.15D-11 4 1 1 0
Virial theorem: -V/T = 1.992417
@ MULPOP Li 0.63; F -0.63;
-----------------------------------------------------------------------------
@ 10 -106.855976835 5.78D-07 -7.82D-13 4 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -106.855976834660 5.78D-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 : 12
Orbital occupations : 4 1 1 0
Sym Hartree-Fock orbital energies
1 A1 -26.12693649 -2.42692665 -1.41397127 -0.52330839 0.00663749
0.08389807 0.15657916 0.31689268 0.37511783 0.51946124
0.78090940 1.81285694 2.43502932 4.08881483 4.11645699
8.37154663
2 B1 -0.51520805 0.05322187 0.21876622 0.45122857 1.84037227
4.08835799
3 B2 -0.51520805 0.05322187 0.21876622 0.45122857 1.84037227
4.08835799
4 A2 0.37511783 4.11645699
E(LUMO) : 0.00663749 au (symmetry 1)
- E(HOMO) : -0.51520805 au (symmetry 3)
------------------------------------------
gap : 0.52184555 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: -106.855976834660
@ Nuclear repulsion: 11.739130434783
@ Electronic energy: -118.595107269443
@ Final gradient norm: 0.000000577663
Date and time (Linux) : Wed Oct 9 16:45:20 2019
Host name : nazare076.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 Li :s 0.0006 0.9858 0.2210 -0.2845 0.1431 0.1809 0.3146
2 Li :s 0.0015 0.0129 0.0345 -0.1530 0.0670 0.2352 1.0397
3 Li :s -0.0002 -0.0029 0.0029 -0.0610 -0.9153 -0.5423 -1.5171
4 Li :pz 0.0008 -0.0037 -0.0428 0.0475 0.1282 0.4495 -0.7428
5 Li :pz -0.0002 0.0018 0.0084 -0.0511 0.4745 -1.0690 0.3432
6 Li :dxx -0.0003 -0.0031 -0.0123 0.0536 0.0138 -0.0837 0.1117
7 Li :dyy -0.0003 -0.0031 -0.0123 0.0536 0.0138 -0.0837 0.1117
8 Li :dzz -0.0000 -0.0029 -0.0210 0.0267 -0.0122 0.0374 0.2129
9 F :s 1.0007 -0.0022 0.0106 -0.0051 -0.0045 0.0127 -0.0127
10 F :s 0.0044 0.0875 -0.9390 -0.0711 0.0183 0.1150 -0.0112
11 F :s -0.0026 -0.0140 -0.0391 0.0418 0.0545 -0.1291 0.1308
12 F :pz -0.0005 -0.0532 0.0556 -0.9670 0.0085 0.0594 0.0532
13 F :pz 0.0005 0.0151 0.0199 -0.0695 -0.0198 0.0629 -0.1155
Orbital 8 9 10 11 12 13 14
1 Li :s 0.3476 0.0000 0.4725 -1.4252 0.6938 -0.9073 0.1374
2 Li :s 0.8165 0.0000 1.1114 -5.0287 1.2034 -1.9393 0.1451
3 Li :s -0.7415 -0.0000 -0.5315 -0.1415 -0.1742 0.3325 0.0455
4 Li :pz 0.7840 -0.0000 1.3857 -0.4396 -0.1086 -1.0978 0.0096
5 Li :pz -0.4607 0.0000 -0.4507 0.2003 -0.0707 0.3240 -0.0158
6 Li :dxx 0.2581 -0.4997 -0.2875 1.2846 -0.1572 0.3574 -0.0449
7 Li :dyy 0.2581 0.4997 -0.2875 1.2846 -0.1572 0.3574 -0.0449
8 Li :dzz -0.3155 -0.0000 0.6804 1.2135 -0.4653 -0.0421 -0.0706
9 F :s -0.0028 0.0000 0.0722 -0.0273 -0.0013 -0.7575 0.0189
10 F :s -0.1596 0.0000 -0.1098 0.0106 -0.0013 -3.0699 0.1038
11 F :s -0.0903 -0.0000 -1.3990 0.5980 0.0952 4.9424 -0.0811
12 F :pz 0.1669 -0.0000 -0.1036 -0.0660 -1.3864 0.0204 -0.0819
13 F :pz 0.1243 0.0000 0.0103 -0.4524 2.0078 -0.2141 0.1361
14 F :dxx 0.0026 -0.0045 0.0265 -0.0088 -0.0113 -0.1484 0.2831
15 F :dyy 0.0026 0.0045 0.0265 -0.0088 -0.0113 -0.1484 0.2831
16 F :dzz -0.0035 -0.0000 0.0228 -0.0004 0.0144 -0.1563 -0.5860
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 Li :px -0.1585 0.1011 -1.2249 0.6416 -0.5406 0.1115
2 Li :px 0.0293 -1.0537 0.7246 -0.2250 0.1564 -0.0550
3 Li :dxz -0.0509 0.0986 0.3223 1.1282 -0.4734 0.0493
4 F :px -0.8984 0.0974 0.1926 -0.3006 -1.4087 0.0640
5 F :px -0.0430 -0.0128 0.0490 -0.4172 2.0757 -0.1133
6 F :dxz 0.0137 -0.0007 0.0042 0.0015 0.0196 1.0018
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 Li :py -0.1585 0.1011 -1.2249 0.6416 -0.5406 0.1115
2 Li :py 0.0293 -1.0537 0.7246 -0.2250 0.1564 -0.0550
3 Li :dyz -0.0509 0.0986 0.3223 1.1282 -0.4734 0.0493
4 F :py -0.8984 0.0974 0.1926 -0.3006 -1.4087 0.0640
5 F :py -0.0430 -0.0128 0.0490 -0.4172 2.0757 -0.1133
6 F :dyz 0.0137 -0.0007 0.0042 0.0015 0.0196 1.0018
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2
1 Li :dxy -0.9995 -0.0610
2 F :dxy -0.0090 1.0013
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 16:45:20 2019
Host name : nazare076.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.1269
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -2.4269
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 : 34
Number of t2 amplitudes : 1300
Total number of amplitudes in ccsd : 1334
Iter. 1: Coupled cluster MP2 energy : -107.0610012581700232
Iter. 1: Coupled cluster CC2 energy : -107.0607900481855523
Iter. 2: Coupled cluster CC2 energy : -107.0634837475489718
Iter. 3: Coupled cluster CC2 energy : -107.0644052499084466
Iter. 4: Coupled cluster CC2 energy : -107.0644182581079065
Iter. 5: Coupled cluster CC2 energy : -107.0644102397780131
Iter. 6: Coupled cluster CC2 energy : -107.0644173417424554
Iter. 7: Coupled cluster CC2 energy : -107.0644188948580506
Iter. 8: Coupled cluster CC2 energy : -107.0644183230236166
Iter. 9: Coupled cluster CC2 energy : -107.0644182674306961
Iter. 10: Coupled cluster CC2 energy : -107.0644183905696423
Iter. 11: Coupled cluster CC2 energy : -107.0644183667858158
Iter. 12: Coupled cluster CC2 energy : -107.0644183586467335
CC2 energy converged to within 0.10D-07 is -107.064418358647
Final 2-norm of the CC vector function: 1.24768398D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.8559768347
Total MP2 energy: -107.0610012582
Total CC2 energy: -107.0644183586
+--------------------------------------------+
! 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: 1334
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 30
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2154138121 5.8617080062
2 0.3054668326 8.3121753448
3 0.3161449006 8.6027403569
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.849004546509107
@@ 1 2 -106.758951526063839
@@ 1 3 -106.748273458021558
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8617 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4903 %
Double Excitation Contribution : 7.5097 %
||T1||/||T2|| : 3.5094
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 | 13 | | 0.880600 |
| 1 1 | 2 2 | 14 | | 0.304551 |
| 1 1 | 3 2 | 15 | | -0.210475 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.072020 |
| 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | 0.071994 |
| 2 1 2 1 | 1 1 1 2 | 25 13 | 313 | -0.056767 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | -0.086594 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.088833 |
| 2 1 2 1 | 4 1 1 2 | 28 13 | 391 | 0.057579 |
| 3 1 3 1 | 1 1 1 2 | 30 13 | 448 | -0.056767 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | -0.086594 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.088833 |
| 3 1 3 1 | 4 1 1 2 | 33 13 | 541 | 0.057579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.192344
Printed all double excitations greater than 0.054808
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3122 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8642 %
Double Excitation Contribution : 7.1358 %
||T1||/||T2|| : 3.6075
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 | 13 | | 0.261780 |
| 1 1 | 2 2 | 14 | | -0.883633 |
| 1 1 | 3 2 | 15 | | -0.221964 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 2 2 2 | 16 14 | 134 | 0.064275 |
| 1 1 1 1 | 8 2 2 2 | 20 14 | 204 | -0.072131 |
| 2 1 2 1 | 2 2 1 2 | 26 14 | 339 | 0.074109 |
| 2 1 2 1 | 3 2 1 2 | 27 14 | 365 | -0.088315 |
| 2 1 2 1 | 4 2 1 2 | 28 14 | 392 | -0.058585 |
| 3 1 3 1 | 2 2 1 2 | 31 14 | 479 | 0.074109 |
| 3 1 3 1 | 3 2 1 2 | 32 14 | 510 | -0.088315 |
| 3 1 3 1 | 4 2 1 2 | 33 14 | 542 | -0.058585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.192732
Printed all double excitations greater than 0.053426
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5090 %
Double Excitation Contribution : 6.4910 %
||T1||/||T2|| : 3.7955
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 25 | | -0.649435 |
| 2 2 | 2 1 | 26 | | -0.202121 |
| 3 3 | 1 1 | 30 | | 0.649435 |
| 3 3 | 2 1 | 31 | | 0.202121 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | 0.077275 |
| 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | -0.071536 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | -0.060786 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | 0.060786 |
| 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | -0.077275 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | 0.071536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.193400
Printed all double excitations greater than 0.050955
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2634
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 30
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2147127807 5.8426319699
2 0.3024182252 8.2292185169
3 0.3089505273 8.4069715009
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.849705577966475
@@ 1 2 -106.762000133487163
@@ 1 3 -106.755467831323088
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9722 %
Double Excitation Contribution (+/-): 1.1148 % / 1.9130 %
||T1||/||T2|| : 5.6592
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 | 13 | | 0.897021 |
| 1 1 | 2 2 | 14 | | 0.321445 |
| 1 1 | 3 2 | 15 | | -0.212745 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.035309 |
| 1 1 1 1 | 8 1 2 2 | 20 13 | (-) 203 | 0.036667 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | -0.038366 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | -0.044127 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | 0.041047 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.045191 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | -0.038366 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | -0.044127 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | 0.041047 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.045191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.196949
Printed all double excitations greater than 0.034801
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1864 %
Double Excitation Contribution (+/-): 1.0917 % / 1.7218 %
||T1||/||T2|| : 5.8772
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 | 13 | | 0.265655 |
| 1 1 | 2 2 | 14 | | -0.884041 |
| 1 1 | 3 2 | 15 | | -0.244607 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 2 2 2 | 16 14 | (-) 134 | 0.034097 |
| 1 1 1 1 | 8 2 2 2 | 20 14 | (-) 204 | -0.036641 |
| 2 1 2 1 | 2 2 1 2 | 26 14 | (+) 339 | 0.034388 |
| 2 1 2 1 | 2 2 1 2 | 26 14 | (-) 339 | 0.036698 |
| 2 1 2 1 | 3 2 1 2 | 27 14 | (+) 365 | -0.038693 |
| 2 1 2 1 | 3 2 1 2 | 27 14 | (-) 365 | -0.043930 |
| 3 1 3 1 | 2 2 1 2 | 31 14 | (+) 479 | 0.034388 |
| 3 1 3 1 | 2 2 1 2 | 31 14 | (-) 479 | 0.036698 |
| 3 1 3 1 | 3 2 1 2 | 32 14 | (+) 510 | -0.038693 |
| 3 1 3 1 | 3 2 1 2 | 32 14 | (-) 510 | -0.043930 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.197166
Printed all double excitations greater than 0.033548
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7987 %
Double Excitation Contribution (+/-): 0.8816 % / 1.3197 %
||T1||/||T2|| : 6.6654
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 25 | | 0.632858 |
| 2 2 | 2 1 | 26 | | 0.244255 |
| 3 3 | 1 1 | 30 | | 0.632858 |
| 3 3 | 2 1 | 31 | | 0.244255 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.033215 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | (+) 460 | -0.035406 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | 0.033215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.197786
Printed all double excitations greater than 0.029674
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1176
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 12
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2438741164 6.6361522792
2 0.2892439639 7.8707286318
3 0.3345930210 9.1047392472
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.820544242285848
@@ 2 2 -106.775174394755965
@@ 2 3 -106.729825337691864
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8172 %
Double Excitation Contribution : 7.1828 %
||T1||/||T2|| : 3.5947
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 | 11 | | 0.881463 |
| 1 2 | 2 1 | 12 | | 0.310049 |
| 1 2 | 3 1 | 13 | | -0.203611 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.066697 |
| 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.099953 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | 0.094839 |
| 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.057832 |
| 2 1 1 1 | 5 4 2 2 | 10 16 | 370 | -0.054957 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | -0.058581 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | -0.083269 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | 0.082484 |
| 4 1 3 1 | 2 3 1 2 | 24 15 | 360 | 0.058765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.192683
Printed all double excitations greater than 0.053601
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5770 %
Double Excitation Contribution : 7.4230 %
||T1||/||T2|| : 3.5315
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 | | 0.916144 |
| 2 1 | 2 2 | 7 | | 0.278210 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.065185 |
| 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.086844 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.094685 |
| 2 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.059768 |
| 2 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.059133 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.084273 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.093023 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.071923 |
| 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | 0.074410 |
| 1 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.059740 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.192434
Printed all double excitations greater than 0.054490
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2883 %
Double Excitation Contribution : 6.7117 %
||T1||/||T2|| : 3.7282
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 | 11 | | -0.268709 |
| 1 2 | 2 1 | 12 | | 0.885023 |
| 1 2 | 3 1 | 13 | | 0.229521 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 2 2 | 6 17 | 390 | -0.054033 |
| 2 1 1 1 | 5 5 2 2 | 10 17 | 394 | 0.059605 |
| 1 1 2 1 | 5 5 1 2 | 15 17 | 399 | -0.062825 |
| 1 1 2 1 | 6 5 1 2 | 16 17 | 400 | -0.082524 |
| 1 1 2 1 | 7 5 1 2 | 17 17 | 401 | 0.097255 |
| 1 1 2 1 | 8 5 1 2 | 18 17 | 402 | 0.058659 |
| 1 1 2 1 | 10 5 1 2 | 20 17 | 404 | -0.052569 |
| 1 1 2 1 | 11 5 1 2 | 21 17 | 405 | -0.070697 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | 406 | 0.081974 |
| 4 1 3 1 | 1 5 1 2 | 23 17 | 407 | 0.053305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.193172
Printed all double excitations greater than 0.051814
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2328
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 12
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2429808664 6.6118457123
2 0.2879906297 7.8366236740
3 0.3313589332 9.0167352441
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.821437492210180
@@ 2 2 -106.776427728934394
@@ 2 3 -106.733059425397087
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4981 %
Double Excitation Contribution (+/-): 0.7760 % / 1.7260 %
||T1||/||T2|| : 6.2425
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 | 11 | | 0.895026 |
| 1 2 | 2 1 | 12 | | 0.335499 |
| 1 2 | 3 1 | 13 | | -0.201918 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | 0.045388 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | -0.047579 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (+) 371 | -0.036639 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | 0.042164 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | 0.038522 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | -0.041819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.197482
Printed all double excitations greater than 0.031635
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8366 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1153 %
Double Excitation Contribution (+/-): 1.0205 % / 1.8642 %
||T1||/||T2|| : 5.8022
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 | | 0.931507 |
| 2 1 | 2 2 | 7 | | 0.300856 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.042833 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | 0.043499 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.047682 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | -0.039227 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.042746 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.042991 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.047178 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | 0.036512 |
| 1 1 2 1 | 12 8 1 1 | 22 8 | (-) 190 | -0.037954 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.197094
Printed all double excitations greater than 0.033969
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0167 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5849 %
Double Excitation Contribution (+/-): 0.7448 % / 1.6703 %
||T1||/||T2|| : 6.3565
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 | 11 | | -0.295679 |
| 1 2 | 2 1 | 12 | | 0.889597 |
| 1 2 | 3 1 | 13 | | 0.243083 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 6 5 1 2 | 16 17 | (-) 400 | 0.041125 |
| 1 1 2 1 | 7 5 1 2 | 17 17 | (-) 401 | -0.045369 |
| 1 1 2 1 | 11 5 1 2 | 21 17 | (+) 405 | -0.032335 |
| 1 1 2 1 | 11 5 1 2 | 21 17 | (-) 405 | 0.035244 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | (+) 406 | 0.036314 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | (-) 406 | -0.040988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.197570
Printed all double excitations greater than 0.031081
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1176
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2438741164 6.6361522792
2 0.2892439639 7.8707286318
3 0.3345930210 9.1047392472
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.820544242285848
@@ 3 2 -106.775174394755965
@@ 3 3 -106.729825337691864
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8172 %
Double Excitation Contribution : 7.1828 %
||T1||/||T2|| : 3.5947
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 | 13 | | 0.881463 |
| 1 3 | 2 1 | 14 | | 0.310049 |
| 1 3 | 3 1 | 15 | | -0.203611 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 7 1 2 | 1 19 | 433 | -0.054957 |
| 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | -0.083269 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | 0.082484 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.066697 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.099953 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | 0.094839 |
| 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.057832 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | -0.058581 |
| 1 1 3 1 | 8 6 1 2 | 20 18 | 428 | 0.058765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.192683
Printed all double excitations greater than 0.053601
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5770 %
Double Excitation Contribution : 7.4230 %
||T1||/||T2|| : 3.5315
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 | | 0.916144 |
| 3 1 | 2 2 | 7 | | 0.278210 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.059133 |
| 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.084273 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.093023 |
| 3 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.059740 |
| 3 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.065185 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.086844 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.094685 |
| 4 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.059768 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.071923 |
| 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | 0.074410 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.192434
Printed all double excitations greater than 0.054490
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2883 %
Double Excitation Contribution : 6.7117 %
||T1||/||T2|| : 3.7282
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 | 13 | | -0.268709 |
| 1 3 | 2 1 | 14 | | 0.885023 |
| 1 3 | 3 1 | 15 | | 0.229521 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 8 1 2 | 2 20 | 458 | -0.054033 |
| 3 1 1 1 | 1 8 2 2 | 6 20 | 462 | 0.059605 |
| 4 1 2 1 | 1 8 1 2 | 11 20 | 467 | -0.052569 |
| 4 1 2 1 | 2 8 1 2 | 12 20 | 468 | -0.070697 |
| 1 1 3 1 | 1 8 1 2 | 13 20 | 469 | 0.081974 |
| 1 1 3 1 | 2 8 1 2 | 14 20 | 470 | 0.053305 |
| 1 1 3 1 | 4 8 1 2 | 16 20 | 472 | -0.062825 |
| 1 1 3 1 | 5 8 1 2 | 17 20 | 473 | -0.082524 |
| 1 1 3 1 | 6 8 1 2 | 18 20 | 474 | 0.097255 |
| 1 1 3 1 | 7 8 1 2 | 19 20 | 475 | 0.058659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.193172
Printed all double excitations greater than 0.051814
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2328
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2429808664 6.6118457123
2 0.2879906297 7.8366236740
3 0.3313589332 9.0167352441
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.821437492210180
@@ 3 2 -106.776427728934394
@@ 3 3 -106.733059425397087
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4981 %
Double Excitation Contribution (+/-): 0.7760 % / 1.7260 %
||T1||/||T2|| : 6.2425
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 | 13 | | 0.895026 |
| 1 3 | 2 1 | 14 | | 0.335499 |
| 1 3 | 3 1 | 15 | | -0.201918 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | 0.042164 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | -0.041819 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | 0.045388 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | -0.047579 |
| 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | -0.038522 |
| 2 1 3 2 | 4 8 1 1 | 13 18 | (+) 1067 | 0.036639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.197482
Printed all double excitations greater than 0.031635
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8366 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1153 %
Double Excitation Contribution (+/-): 1.0205 % / 1.8642 %
||T1||/||T2|| : 5.8022
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 | | 0.931507 |
| 3 1 | 2 2 | 7 | | 0.300856 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.042746 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.047178 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.042833 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.043499 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.047682 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | 0.036512 |
| 1 1 3 1 | 10 8 1 1 | 22 8 | (-) 190 | -0.037954 |
| 3 2 2 1 | 1 3 1 2 | 5 8 | (+) 919 | 0.039227 |
| 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | -0.042991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.197094
Printed all double excitations greater than 0.033969
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0167 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5849 %
Double Excitation Contribution (+/-): 0.7448 % / 1.6703 %
||T1||/||T2|| : 6.3565
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 | 13 | | -0.295679 |
| 1 3 | 2 1 | 14 | | 0.889597 |
| 1 3 | 3 1 | 15 | | 0.243083 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 2 8 1 2 | 12 20 | (-) 468 | 0.035244 |
| 1 1 3 1 | 1 8 1 2 | 13 20 | (-) 469 | -0.040988 |
| 1 1 3 1 | 5 8 1 2 | 17 20 | (-) 473 | 0.041125 |
| 1 1 3 1 | 6 8 1 2 | 18 20 | (-) 474 | -0.045369 |
| 2 1 3 2 | 5 8 1 1 | 14 18 | (+) 1068 | 0.032335 |
| 2 1 3 2 | 1 10 1 1 | 10 20 | (+) 1092 | -0.036314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.197570
Printed all double excitations greater than 0.031081
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1066
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 11
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3161456620 8.6027610738
2 0.3176019941 8.6423898865
3 0.4222667503 11.4904627810
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.748272696690933
@@ 4 2 -106.746816364575295
@@ 4 3 -106.642151608366134
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6028 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9932 %
Double Excitation Contribution : 7.0068 %
||T1||/||T2|| : 3.6431
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 | 10 | | 0.647642 |
| 2 3 | 2 1 | 11 | | 0.201557 |
| 3 2 | 1 1 | 5 | | 0.647643 |
| 3 2 | 2 1 | 6 | | 0.201559 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.066291 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.069954 |
| 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | -0.058637 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.062009 |
| 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | -0.058638 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.062008 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | -0.066292 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.069953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.192866
Printed all double excitations greater than 0.052941
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6424 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2712 %
Double Excitation Contribution : 6.7288 %
||T1||/||T2|| : 3.7231
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 | 10 | | 0.649078 |
| 2 3 | 2 1 | 11 | | 0.200263 |
| 3 2 | 1 1 | 5 | | -0.649017 |
| 3 2 | 2 1 | 6 | | -0.200244 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | 0.065004 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.069747 |
| 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | 0.058374 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.062168 |
| 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | -0.058380 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.062174 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | -0.065010 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.069754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.193154
Printed all double excitations greater than 0.051880
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.4905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3481 %
Double Excitation Contribution : 6.6519 %
||T1||/||T2|| : 3.7461
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 | 10 | | -0.198566 |
| 2 3 | 2 1 | 11 | | 0.649684 |
| 3 2 | 1 1 | 5 | | -0.198698 |
| 3 2 | 2 1 | 6 | | 0.650146 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 15 | 773 | 0.064466 |
| 3 1 2 1 | 1 3 1 2 | 5 15 | 777 | -0.063778 |
| 3 1 2 1 | 2 3 1 2 | 6 15 | 778 | 0.057017 |
| 2 1 3 1 | 5 2 1 2 | 14 14 | 772 | -0.069441 |
| 4 2 1 2 | 2 3 1 1 | 2 27 | 942 | -0.063735 |
| 4 2 1 2 | 1 3 2 1 | 3 27 | 943 | 0.056979 |
| 3 2 2 2 | 3 3 1 1 | 7 27 | 947 | -0.069399 |
| 3 2 2 2 | 4 3 1 1 | 8 27 | 948 | 0.064423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.193234
Printed all double excitations greater than 0.051583
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2118
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 11
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3139012721 8.5416881193
2 0.3170728437 8.6279909718
3 0.4189586119 11.4004437569
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.750517086540484
@@ 4 2 -106.747345514972793
@@ 4 3 -106.645459746732598
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6669 %
Double Excitation Contribution (+/-): 0.6733 % / 1.6597 %
||T1||/||T2|| : 6.4701
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 10 | | 0.656001 |
| 2 3 | 2 1 | 11 | | 0.223429 |
| 3 2 | 1 1 | 5 | | 0.656020 |
| 3 2 | 2 1 | 6 | | 0.223435 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | 0.032413 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.035034 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | -0.031020 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | -0.031019 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | 0.032411 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.035033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.197653
Printed all double excitations greater than 0.030549
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5265 %
Double Excitation Contribution (+/-): 0.7051 % / 1.7683 %
||T1||/||T2|| : 6.2793
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 | 10 | | -0.662650 |
| 2 3 | 2 1 | 11 | | -0.207557 |
| 3 2 | 1 1 | 5 | | 0.662677 |
| 3 2 | 2 1 | 6 | | 0.207565 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | 0.033709 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.035790 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | -0.031513 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | 0.031512 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | -0.033708 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.035788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.197511
Printed all double excitations greater than 0.031454
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.4004 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7264 %
Double Excitation Contribution (+/-): 0.6711 % / 1.6025 %
||T1||/||T2|| : 6.5562
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 | 10 | | -0.221904 |
| 2 3 | 2 1 | 11 | | 0.655725 |
| 3 2 | 1 1 | 5 | | -0.221972 |
| 3 2 | 2 1 | 6 | | 0.655917 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 15 | (-) 773 | -0.031930 |
| 3 2 2 2 | 4 3 1 1 | 8 27 | (-) 948 | -0.031919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.197713
Printed all double excitations greater than 0.030157
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 34
Number of t2 amplitudes : 1300
Total number of amplitudes in ccsd : 1334
Iter. 1: Coupled cluster RSTAR energy : -107.0644183586467335
Iter. 1: Coupled cluster CCSD energy : -107.0582994553678731
Iter. 2: Coupled cluster CCSD energy : -107.0603353187624407
Iter. 3: Coupled cluster CCSD energy : -107.0614456199497653
Iter. 4: Coupled cluster CCSD energy : -107.0613873700643950
Iter. 5: Coupled cluster CCSD energy : -107.0613701483506190
Iter. 6: Coupled cluster CCSD energy : -107.0613566495538009
Iter. 7: Coupled cluster CCSD energy : -107.0613501199324986
Iter. 8: Coupled cluster CCSD energy : -107.0613482385379029
Iter. 9: Coupled cluster CCSD energy : -107.0613490446585843
Iter. 10: Coupled cluster CCSD energy : -107.0613492034416083
Iter. 11: Coupled cluster CCSD energy : -107.0613494118005775
Iter. 12: Coupled cluster CCSD energy : -107.0613494159179169
CCSD energy converged to within 0.10D-07 is -107.061349415918
Final 2-norm of the CC vector function: 1.56311141D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.8559768347
Total RSTAR energy: -107.0644183586
Total CCSD energy: -107.0613494159
+--------------------------------------------+
! 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: 1334
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 0.2544422385 6.9237255120
2 0.3413607421 9.2888983075
3 0.3434356370 9.3453590710
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.806907177383621
@@ 1 2 -106.719988673817866
@@ 1 3 -106.717913778874717
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4715 %
Double Excitation Contribution : 4.5285 %
||T1||/||T2|| : 4.5916
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 | 13 | | 0.872089 |
| 1 1 | 2 2 | 14 | | 0.353858 |
| 1 1 | 3 2 | 15 | | -0.219492 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.045005 |
| 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | 0.065077 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | -0.055499 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.065665 |
| 2 1 2 1 | 4 1 1 2 | 28 13 | 391 | 0.050163 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | -0.055499 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.065665 |
| 3 1 3 1 | 4 1 1 2 | 33 13 | 541 | 0.050163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.195419
Printed all double excitations greater than 0.042560
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5838 %
Double Excitation Contribution : 4.4162 %
||T1||/||T2|| : 4.6523
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 25 | | -0.636872 |
| 2 2 | 2 1 | 26 | | -0.251693 |
| 3 3 | 1 1 | 30 | | 0.636872 |
| 3 3 | 2 1 | 31 | | 0.251693 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | 0.060533 |
| 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | -0.063527 |
| 2 2 2 2 | 4 1 1 1 | 28 25 | 403 | -0.042481 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | -0.043342 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | 0.043342 |
| 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | -0.060533 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | 0.063527 |
| 3 3 3 3 | 4 1 1 1 | 33 30 | 558 | 0.042481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.195534
Printed all double excitations greater than 0.042030
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3454 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6500 %
Double Excitation Contribution : 4.3500 %
||T1||/||T2|| : 4.6892
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 | 13 | | 0.299299 |
| 1 1 | 2 2 | 14 | | -0.843830 |
| 1 1 | 3 2 | 15 | | -0.278105 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 2 2 2 | 20 14 | 204 | -0.063889 |
| 2 1 2 1 | 2 2 1 2 | 26 14 | 339 | 0.046411 |
| 2 1 2 1 | 3 2 1 2 | 27 14 | 365 | -0.062147 |
| 2 1 2 1 | 4 2 1 2 | 28 14 | 392 | -0.049228 |
| 3 1 3 1 | 2 2 1 2 | 31 14 | 479 | 0.046411 |
| 3 1 3 1 | 3 2 1 2 | 32 14 | 510 | -0.062147 |
| 3 1 3 1 | 4 2 1 2 | 33 14 | 542 | -0.049228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9486
Printed all single excitations greater than 0.195602
Printed all double excitations greater than 0.041713
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2634
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 0.2525288290 6.8716589888
2 0.3295412571 8.9672737595
3 0.3389834868 9.2242099007
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.808820586960991
@@ 1 2 -106.731808158834539
@@ 1 3 -106.722365929096199
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3613 %
Double Excitation Contribution (+/-): 0.4974 % / 1.1413 %
||T1||/||T2|| : 7.7476
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 | 13 | | 0.876847 |
| 1 1 | 2 2 | 14 | | 0.375073 |
| 1 1 | 3 2 | 15 | | -0.218243 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 2 2 | 20 13 | (-) 203 | 0.032540 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | -0.028252 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | 0.026887 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.033161 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | -0.028252 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | 0.026887 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.033161 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.198355
Printed all double excitations greater than 0.025602
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9673 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7458 %
Double Excitation Contribution (+/-): 0.4919 % / 0.7623 %
||T1||/||T2|| : 8.8731
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 25 | | 0.605901 |
| 2 2 | 2 1 | 26 | | 0.297315 |
| 3 3 | 1 1 | 30 | | 0.605901 |
| 3 3 | 2 1 | 31 | | 0.297315 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.025327 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | 0.025327 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.198742
Printed all double excitations greater than 0.022398
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4544 %
Double Excitation Contribution (+/-): 0.4696 % / 1.0760 %
||T1||/||T2|| : 7.9812
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 | 13 | | 0.319954 |
| 1 1 | 2 2 | 14 | | -0.847829 |
| 1 1 | 3 2 | 15 | | -0.304840 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 2 2 2 | 20 14 | (-) 204 | -0.031825 |
| 2 1 2 1 | 3 2 1 2 | 27 14 | (-) 365 | -0.031938 |
| 3 1 3 1 | 3 2 1 2 | 32 14 | (-) 510 | -0.031938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.198448
Printed all double excitations greater than 0.024865
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1176
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 0.2717739612 7.3953456777
2 0.3258371971 8.8664811589
3 0.3610331043 9.8242105137
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.789575454674264
@@ 2 2 -106.735512218864145
@@ 2 3 -106.700316311615197
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2970 %
Double Excitation Contribution : 4.7030 %
||T1||/||T2|| : 4.5015
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 | 11 | | 0.876022 |
| 1 2 | 2 1 | 12 | | 0.348901 |
| 1 2 | 3 1 | 13 | | -0.211108 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.071599 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | 0.082248 |
| 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.059380 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | -0.056076 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | 0.063880 |
| 1 1 2 1 | 3 4 1 2 | 13 16 | 373 | 0.045760 |
| 4 1 3 1 | 2 3 1 2 | 24 15 | 360 | 0.046620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.195240
Printed all double excitations greater than 0.043373
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5169 %
Double Excitation Contribution : 4.4831 %
||T1||/||T2|| : 4.6158
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 | | 0.895736 |
| 2 1 | 2 2 | 7 | | 0.365629 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.057014 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.069173 |
| 2 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.051354 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.053982 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.066868 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.044453 |
| 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | 0.065582 |
| 1 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.050685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.195465
Printed all double excitations greater than 0.042347
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5572 %
Double Excitation Contribution : 4.4428 %
||T1||/||T2|| : 4.6377
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 | 11 | | -0.298851 |
| 1 2 | 2 1 | 12 | | 0.869229 |
| 1 2 | 3 1 | 13 | | 0.282791 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 10 17 | 394 | 0.047150 |
| 1 1 2 1 | 6 5 1 2 | 16 17 | 400 | -0.062300 |
| 1 1 2 1 | 7 5 1 2 | 17 17 | 401 | 0.082020 |
| 1 1 2 1 | 8 5 1 2 | 18 17 | 402 | 0.059435 |
| 1 1 2 1 | 11 5 1 2 | 21 17 | 405 | -0.048419 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | 406 | 0.061938 |
| 4 1 3 1 | 1 5 1 2 | 23 17 | 407 | 0.045992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.195507
Printed all double excitations greater than 0.042156
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2328
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 0.2685200315 7.3068017448
2 0.3233062940 8.7976117837
3 0.3569544553 9.7132248292
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.792829384432252
@@ 2 2 -106.738043121911474
@@ 2 3 -106.704394960595465
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5070 %
Double Excitation Contribution (+/-): 0.3594 % / 1.1336 %
||T1||/||T2|| : 8.1227
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 | 11 | | 0.876161 |
| 1 2 | 2 1 | 12 | | 0.380389 |
| 1 2 | 3 1 | 13 | | -0.206272 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | 0.033150 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | -0.040058 |
| 2 1 1 1 | 3 4 2 2 | 8 16 | (-) 368 | -0.029404 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | 0.028442 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | 0.026325 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | -0.032226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.198501
Printed all double excitations greater than 0.024438
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4629 %
Double Excitation Contribution (+/-): 0.4453 % / 1.0918 %
||T1||/||T2|| : 8.0036
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 | | 0.897459 |
| 2 1 | 2 2 | 7 | | 0.391441 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.026777 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | 0.026587 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.033876 |
| 2 1 1 1 | 1 9 2 1 | 6 9 | (-) 198 | -0.025468 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.027197 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.027827 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.033633 |
| 1 1 2 1 | 12 8 1 1 | 22 8 | (-) 190 | -0.033053 |
| 1 1 2 1 | 1 9 1 1 | 11 9 | (-) 203 | -0.025417 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.198457
Printed all double excitations greater than 0.024796
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5681 %
Double Excitation Contribution (+/-): 0.3425 % / 1.0893 %
||T1||/||T2|| : 8.2969
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 | 11 | | -0.336405 |
| 1 2 | 2 1 | 12 | | 0.859096 |
| 1 2 | 3 1 | 13 | | 0.297103 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 6 5 1 2 | 16 17 | (-) 400 | 0.030522 |
| 1 1 2 1 | 7 5 1 2 | 17 17 | (-) 401 | -0.037883 |
| 1 1 2 1 | 8 5 1 2 | 18 17 | (-) 402 | -0.029107 |
| 1 1 2 1 | 11 5 1 2 | 21 17 | (-) 405 | 0.024013 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | (+) 406 | 0.024184 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | (-) 406 | -0.030957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.198563
Printed all double excitations greater than 0.023932
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1176
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 0.2717739612 7.3953456777
2 0.3258371971 8.8664811589
3 0.3610331043 9.8242105137
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.789575454674264
@@ 3 2 -106.735512218864145
@@ 3 3 -106.700316311615197
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2970 %
Double Excitation Contribution : 4.7030 %
||T1||/||T2|| : 4.5015
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 | 13 | | 0.876022 |
| 1 3 | 2 1 | 14 | | 0.348901 |
| 1 3 | 3 1 | 15 | | -0.211108 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | -0.056076 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | 0.063880 |
| 3 1 1 1 | 4 7 1 2 | 4 19 | 436 | 0.045760 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.071599 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | 0.082248 |
| 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.059380 |
| 1 1 3 1 | 8 6 1 2 | 20 18 | 428 | 0.046620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.195240
Printed all double excitations greater than 0.043373
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5169 %
Double Excitation Contribution : 4.4831 %
||T1||/||T2|| : 4.6158
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 | | 0.895736 |
| 3 1 | 2 2 | 7 | | 0.365629 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.053982 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.066868 |
| 3 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.050685 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.057014 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.069173 |
| 4 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.051354 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.044453 |
| 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | 0.065582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.195465
Printed all double excitations greater than 0.042347
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5572 %
Double Excitation Contribution : 4.4428 %
||T1||/||T2|| : 4.6377
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 | 13 | | -0.298851 |
| 1 3 | 2 1 | 14 | | 0.869229 |
| 1 3 | 3 1 | 15 | | 0.282791 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 8 2 2 | 6 20 | 462 | 0.047150 |
| 4 1 2 1 | 2 8 1 2 | 12 20 | 468 | -0.048419 |
| 1 1 3 1 | 1 8 1 2 | 13 20 | 469 | 0.061938 |
| 1 1 3 1 | 2 8 1 2 | 14 20 | 470 | 0.045992 |
| 1 1 3 1 | 5 8 1 2 | 17 20 | 473 | -0.062300 |
| 1 1 3 1 | 6 8 1 2 | 18 20 | 474 | 0.082020 |
| 1 1 3 1 | 7 8 1 2 | 19 20 | 475 | 0.059435 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.195507
Printed all double excitations greater than 0.042156
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2328
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 0.2685200315 7.3068017448
2 0.3233062940 8.7976117837
3 0.3569544553 9.7132248292
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.792829384432252
@@ 3 2 -106.738043121911474
@@ 3 3 -106.704394960595465
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5070 %
Double Excitation Contribution (+/-): 0.3594 % / 1.1336 %
||T1||/||T2|| : 8.1227
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 | 13 | | 0.876161 |
| 1 3 | 2 1 | 14 | | 0.380389 |
| 1 3 | 3 1 | 15 | | -0.206272 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | 0.028442 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | -0.032226 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | 0.033150 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | -0.040058 |
| 3 1 1 1 | 4 7 2 2 | 9 19 | (-) 441 | -0.029404 |
| 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | -0.026325 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.198501
Printed all double excitations greater than 0.024438
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4629 %
Double Excitation Contribution (+/-): 0.4453 % / 1.0918 %
||T1||/||T2|| : 8.0036
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 | | 0.897459 |
| 3 1 | 2 2 | 7 | | 0.391441 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.027197 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.033633 |
| 3 1 1 1 | 1 9 2 1 | 6 9 | (-) 198 | -0.025417 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.026777 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.026587 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.033876 |
| 4 1 2 1 | 1 9 1 1 | 11 9 | (-) 203 | -0.025468 |
| 1 1 3 1 | 10 8 1 1 | 22 8 | (-) 190 | -0.033053 |
| 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | -0.027827 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.198457
Printed all double excitations greater than 0.024796
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5681 %
Double Excitation Contribution (+/-): 0.3425 % / 1.0893 %
||T1||/||T2|| : 8.2969
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 | 13 | | -0.336405 |
| 1 3 | 2 1 | 14 | | 0.859096 |
| 1 3 | 3 1 | 15 | | 0.297103 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 2 8 1 2 | 12 20 | (-) 468 | 0.024013 |
| 1 1 3 1 | 1 8 1 2 | 13 20 | (-) 469 | -0.030957 |
| 1 1 3 1 | 5 8 1 2 | 17 20 | (-) 473 | 0.030522 |
| 1 1 3 1 | 6 8 1 2 | 18 20 | (-) 474 | -0.037883 |
| 1 1 3 1 | 7 8 1 2 | 19 20 | (-) 475 | -0.029107 |
| 2 1 3 2 | 1 10 1 1 | 10 20 | (+) 1092 | -0.024184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.198563
Printed all double excitations greater than 0.023932
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1066
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 0.3413608811 9.2889020896
2 0.3428415750 9.3291938207
3 0.4456132595 12.1257536144
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.719988534825944
@@ 4 2 -106.718507840907989
@@ 4 3 -106.615736156376087
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2967 %
Double Excitation Contribution : 4.7033 %
||T1||/||T2|| : 4.5013
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 | 10 | | 0.635920 |
| 2 3 | 2 1 | 11 | | 0.251307 |
| 3 2 | 1 1 | 5 | | 0.635917 |
| 3 2 | 2 1 | 6 | | 0.251306 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.049064 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.059012 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.047699 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.047699 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | -0.049064 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.059012 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.195240
Printed all double excitations greater than 0.043374
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5676 %
Double Excitation Contribution : 4.4324 %
||T1||/||T2|| : 4.6434
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 | 10 | | 0.636967 |
| 2 3 | 2 1 | 11 | | 0.251182 |
| 3 2 | 1 1 | 5 | | -0.636972 |
| 3 2 | 2 1 | 6 | | -0.251184 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | 0.047339 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.058288 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.047515 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.047515 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | -0.047339 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.058287 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.195517
Printed all double excitations greater than 0.042106
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3516 %
Double Excitation Contribution : 4.6484 %
||T1||/||T2|| : 4.5291
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 | 10 | | -0.261604 |
| 2 3 | 2 1 | 11 | | 0.633319 |
| 3 2 | 1 1 | 5 | | -0.261659 |
| 3 2 | 2 1 | 6 | | 0.633453 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 15 | 773 | 0.058379 |
| 3 1 2 1 | 1 3 1 2 | 5 15 | 777 | -0.047989 |
| 3 1 2 1 | 2 3 1 2 | 6 15 | 778 | 0.047393 |
| 2 1 3 1 | 5 2 1 2 | 14 14 | 772 | -0.054177 |
| 4 2 1 2 | 2 3 1 1 | 2 27 | 942 | -0.047979 |
| 4 2 1 2 | 1 3 2 1 | 3 27 | 943 | 0.047383 |
| 3 2 2 2 | 3 3 1 1 | 7 27 | 947 | -0.054167 |
| 3 2 2 2 | 4 3 1 1 | 8 27 | 948 | 0.058367 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.195296
Printed all double excitations greater than 0.043121
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2118
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 0.3372616483 9.1773562919
2 0.3421569796 9.3105650326
3 0.4417792738 12.0214255544
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.724087767592181
@@ 4 2 -106.719192436295401
@@ 4 3 -106.619570142151872
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6335 %
Double Excitation Contribution (+/-): 0.2935 % / 1.0729 %
||T1||/||T2|| : 8.4960
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 | 10 | | 0.634530 |
| 2 3 | 2 1 | 11 | | 0.276933 |
| 3 2 | 1 1 | 5 | | 0.634530 |
| 3 2 | 2 1 | 6 | | 0.276933 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | 0.023433 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.028967 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | 0.023433 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.028967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.198629
Printed all double excitations greater than 0.023379
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3106 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5453 %
Double Excitation Contribution (+/-): 0.3088 % / 1.1459 %
||T1||/||T2|| : 8.2307
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 | 10 | | -0.645215 |
| 2 3 | 2 1 | 11 | | -0.258157 |
| 3 2 | 1 1 | 5 | | 0.645215 |
| 3 2 | 2 1 | 6 | | 0.258157 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | 0.024745 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.029859 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | -0.024745 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.029859 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.198540
Printed all double excitations greater than 0.024122
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0214 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5804 %
Double Excitation Contribution (+/-): 0.3198 % / 1.0998 %
||T1||/||T2|| : 8.3331
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 | 10 | | -0.291281 |
| 2 3 | 2 1 | 11 | | 0.629704 |
| 3 2 | 1 1 | 5 | | -0.291280 |
| 3 2 | 2 1 | 6 | | 0.629702 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 15 | (-) 773 | -0.028235 |
| 3 2 2 2 | 4 3 1 1 | 8 27 | (-) 948 | -0.028235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.198575
Printed all double excitations greater than 0.023830
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 34
Number of t2 amplitudes : 1300
Total number of amplitudes in ccsd : 1334
Iter. 1: Coupled cluster RSTAR energy : -107.0613494159179169
Iter. 1: Coupled cluster CC3 energy : -107.0649550021436482
Iter. 2: Coupled cluster CC3 energy : -107.0645116640323664
Iter. 3: Coupled cluster CC3 energy : -107.0646012919953591
Iter. 4: Coupled cluster CC3 energy : -107.0646302648453343
Iter. 5: Coupled cluster CC3 energy : -107.0646355843070978
Iter. 6: Coupled cluster CC3 energy : -107.0646350451723663
Iter. 7: Coupled cluster CC3 energy : -107.0646349483413218
Iter. 8: Coupled cluster CC3 energy : -107.0646349371467210
Iter. 9: Coupled cluster CC3 energy : -107.0646349258958878
Iter. 10: Coupled cluster CC3 energy : -107.0646349409649076
Iter. 11: Coupled cluster CC3 energy : -107.0646349398587489
CC3 energy converged to within 0.10D-07 is -107.064634939859
Final 2-norm of the CC vector function: 3.78387852D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.8559768347
Total RSTAR energy: -107.0613494159
Total CC3 energy: -107.0646349399
+--------------------------------------------+
! 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: 1334
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= 0.343436
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2518012799 6.8518613728
2 0.3427392580 9.3264096330
3 0.3430981867 9.3361765799
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.812833659926042
@@ 1 2 -106.721895681869938
@@ 1 3 -106.721536753164386
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2933 %
Double Excitation Contribution : 8.7067 %
||T1||/||T2|| : 3.2381
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 | 13 | | 0.855840 |
| 1 1 | 2 2 | 14 | | 0.336137 |
| 1 1 | 3 2 | 15 | | -0.221588 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.069977 |
| 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | 0.066615 |
| 2 1 2 1 | 1 1 1 2 | 25 13 | 313 | -0.063207 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | -0.096053 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.097823 |
| 3 1 3 1 | 1 1 1 2 | 30 13 | 448 | -0.063207 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | -0.096053 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.097823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.191095
Printed all double excitations greater than 0.059014
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3264 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0491 %
Double Excitation Contribution : 6.9509 %
||T1||/||T2|| : 3.6588
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 25 | | -0.627261 |
| 2 2 | 2 1 | 26 | | -0.250709 |
| 3 3 | 1 1 | 30 | | 0.627261 |
| 3 3 | 2 1 | 31 | | 0.250709 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | 0.084152 |
| 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | -0.079660 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | -0.059738 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | 0.059738 |
| 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | -0.084152 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | 0.079660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.192924
Printed all double excitations greater than 0.052729
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1253 %
Double Excitation Contribution : 7.8747 %
||T1||/||T2|| : 3.4204
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 | 13 | | 0.280859 |
| 1 1 | 2 2 | 14 | | -0.838224 |
| 1 1 | 3 2 | 15 | | -0.267250 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 2 2 2 | 16 14 | 134 | 0.057417 |
| 1 1 1 1 | 8 2 2 2 | 20 14 | 204 | -0.065792 |
| 2 1 2 1 | 2 2 1 2 | 26 14 | 339 | 0.079503 |
| 2 1 2 1 | 3 2 1 2 | 27 14 | 365 | -0.090343 |
| 3 1 3 1 | 2 2 1 2 | 31 14 | 479 | 0.079503 |
| 3 1 3 1 | 3 2 1 2 | 32 14 | 510 | -0.090343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9431
Printed all single excitations greater than 0.191964
Printed all double excitations greater than 0.056124
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= 0.343098
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.251801 6.851857
2 0.342739 9.326399
3 0.343098 9.336159
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.721537400216405
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2933 %
Double Excitation Contribution : 8.7067 %
||T1||/||T2|| : 3.2381
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 | 13 | | 0.855840 |
| 1 1 | 2 2 | 14 | | 0.336139 |
| 1 1 | 3 2 | 15 | | -0.221587 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.069977 |
| 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | 0.066615 |
| 2 1 2 1 | 1 1 1 2 | 25 13 | 313 | -0.063207 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | -0.096053 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.097823 |
| 3 1 3 1 | 1 1 1 2 | 30 13 | 448 | -0.063207 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | -0.096053 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.097823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.191095
Printed all double excitations greater than 0.059014
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3264 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0491 %
Double Excitation Contribution : 6.9509 %
||T1||/||T2|| : 3.6588
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 25 | | -0.627261 |
| 2 2 | 2 1 | 26 | | -0.250709 |
| 3 3 | 1 1 | 30 | | 0.627261 |
| 3 3 | 2 1 | 31 | | 0.250709 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | 0.084152 |
| 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | -0.079660 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | -0.059738 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | 0.059738 |
| 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | -0.084152 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | 0.079660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.192924
Printed all double excitations greater than 0.052729
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1253 %
Double Excitation Contribution : 7.8747 %
||T1||/||T2|| : 3.4204
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 | 13 | | 0.280860 |
| 1 1 | 2 2 | 14 | | -0.838223 |
| 1 1 | 3 2 | 15 | | -0.267251 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 2 2 2 | 16 14 | 134 | 0.057417 |
| 1 1 1 1 | 8 2 2 2 | 20 14 | 204 | -0.065792 |
| 2 1 2 1 | 2 2 1 2 | 26 14 | 339 | 0.079503 |
| 2 1 2 1 | 3 2 1 2 | 27 14 | 365 | -0.090343 |
| 3 1 3 1 | 2 2 1 2 | 31 14 | 479 | 0.079503 |
| 3 1 3 1 | 3 2 1 2 | 32 14 | 510 | -0.090343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9431
Printed all single excitations greater than 0.191964
Printed all double excitations greater than 0.056124
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= 0.342739
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.251801 6.851851
2 0.342738 9.326387
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.721896519348533
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2933 %
Double Excitation Contribution : 8.7067 %
||T1||/||T2|| : 3.2381
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 | 13 | | 0.855840 |
| 1 1 | 2 2 | 14 | | 0.336139 |
| 1 1 | 3 2 | 15 | | -0.221587 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.069977 |
| 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | 0.066615 |
| 2 1 2 1 | 1 1 1 2 | 25 13 | 313 | -0.063207 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | -0.096053 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.097823 |
| 3 1 3 1 | 1 1 1 2 | 30 13 | 448 | -0.063207 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | -0.096053 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.097823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.191095
Printed all double excitations greater than 0.059014
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3264 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0491 %
Double Excitation Contribution : 6.9509 %
||T1||/||T2|| : 3.6588
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 25 | | -0.627261 |
| 2 2 | 2 1 | 26 | | -0.250709 |
| 3 3 | 1 1 | 30 | | 0.627261 |
| 3 3 | 2 1 | 31 | | 0.250709 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | 0.084152 |
| 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | -0.079660 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | -0.059738 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | 0.059738 |
| 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | -0.084152 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | 0.079660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.192924
Printed all double excitations greater than 0.052729
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.251801
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.252097 6.859918
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.252097
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.252098 6.859926
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 -106.812537291487104
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6073 %
Double Excitation Contribution : 8.3927 %
||T1||/||T2|| : 3.3038
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 | 13 | | 0.857118 |
| 1 1 | 2 2 | 14 | | 0.337231 |
| 1 1 | 3 2 | 15 | | -0.221646 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.068449 |
| 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | 0.066727 |
| 2 1 2 1 | 1 1 1 2 | 25 13 | 313 | -0.060853 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | -0.093346 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.096020 |
| 3 1 3 1 | 1 1 1 2 | 30 13 | 448 | -0.060853 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | -0.093346 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.096020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.191423
Printed all double excitations greater than 0.057940
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2634
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= 0.338983
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2503957458 6.8136148439
2 0.3326089134 9.0507489341
3 0.3396046485 9.2411125696
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.814239194045300
@@ 1 2 -106.732026026460517
@@ 1 3 -106.725030291368085
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8136 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4630 %
Double Excitation Contribution (+/-): 1.2648 % / 2.2722 %
||T1||/||T2|| : 5.2223
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 | 13 | | 0.873232 |
| 1 1 | 2 2 | 14 | | 0.357791 |
| 1 1 | 3 2 | 15 | | -0.224237 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | -0.043702 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | -0.049359 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | 0.043142 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.049958 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | -0.043702 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | -0.049359 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | 0.043142 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.049958 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.196431
Printed all double excitations greater than 0.037614
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8501 %
Double Excitation Contribution (+/-): 1.0020 % / 1.1479 %
||T1||/||T2|| : 6.7463
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 25 | | 0.601951 |
| 2 2 | 2 1 | 26 | | 0.291644 |
| 3 3 | 1 1 | 30 | | 0.601951 |
| 3 3 | 2 1 | 31 | | 0.291644 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.032624 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | (+) 460 | -0.035700 |
| 3 2 3 2 | 2 1 1 1 | 31 25 | (+) 490 | -0.033128 |
| 3 2 3 2 | 1 2 1 1 | 30 26 | (+) 461 | -0.033128 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | 0.032624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9489
Printed all single excitations greater than 0.197838
Printed all double excitations greater than 0.029325
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9252 %
Double Excitation Contribution (+/-): 1.0714 % / 2.0034 %
||T1||/||T2|| : 5.6145
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 | 13 | | 0.298420 |
| 1 1 | 2 2 | 14 | | -0.844022 |
| 1 1 | 3 2 | 15 | | -0.290084 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 2 1 2 | 26 14 | (+) 339 | 0.035161 |
| 2 1 2 1 | 2 2 1 2 | 26 14 | (-) 339 | 0.041483 |
| 2 1 2 1 | 3 2 1 2 | 27 14 | (+) 365 | -0.037336 |
| 2 1 2 1 | 3 2 1 2 | 27 14 | (-) 365 | -0.046115 |
| 3 1 3 1 | 2 2 1 2 | 31 14 | (+) 479 | 0.035161 |
| 3 1 3 1 | 2 2 1 2 | 31 14 | (-) 479 | 0.041483 |
| 3 1 3 1 | 3 2 1 2 | 32 14 | (+) 510 | -0.037336 |
| 3 1 3 1 | 3 2 1 2 | 32 14 | (-) 510 | -0.046115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9479
Printed all single excitations greater than 0.196901
Printed all double excitations greater than 0.035070
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= 0.339605
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.250403 6.813802
2 0.332613 9.050862
3 0.339611 9.241282
Converged root to diff. -0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.725024075949065
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4630 %
Double Excitation Contribution (+/-): 1.2648 % / 2.2722 %
||T1||/||T2|| : 5.2223
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 | 13 | | 0.873231 |
| 1 1 | 2 2 | 14 | | 0.357794 |
| 1 1 | 3 2 | 15 | | -0.224236 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | -0.043702 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | -0.049359 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | 0.043142 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.049958 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | -0.043702 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | -0.049359 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | 0.043142 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.049958 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.196431
Printed all double excitations greater than 0.037614
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8501 %
Double Excitation Contribution (+/-): 1.0020 % / 1.1479 %
||T1||/||T2|| : 6.7464
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 25 | | 0.601959 |
| 2 2 | 2 1 | 26 | | 0.291648 |
| 3 3 | 1 1 | 30 | | 0.601959 |
| 3 3 | 2 1 | 31 | | 0.291648 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.032624 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | (+) 460 | -0.035700 |
| 3 2 3 2 | 2 1 1 1 | 31 25 | (+) 490 | -0.033128 |
| 3 2 3 2 | 1 2 1 1 | 30 26 | (+) 461 | -0.033128 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | 0.032624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9489
Printed all single excitations greater than 0.197838
Printed all double excitations greater than 0.029325
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9252 %
Double Excitation Contribution (+/-): 1.0715 % / 2.0034 %
||T1||/||T2|| : 5.6144
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 | 13 | | 0.298426 |
| 1 1 | 2 2 | 14 | | -0.844032 |
| 1 1 | 3 2 | 15 | | -0.290089 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 2 1 2 | 26 14 | (+) 339 | 0.035162 |
| 2 1 2 1 | 2 2 1 2 | 26 14 | (-) 339 | 0.041484 |
| 2 1 2 1 | 3 2 1 2 | 27 14 | (+) 365 | -0.037336 |
| 2 1 2 1 | 3 2 1 2 | 27 14 | (-) 365 | -0.046115 |
| 3 1 3 1 | 2 2 1 2 | 31 14 | (+) 479 | 0.035162 |
| 3 1 3 1 | 2 2 1 2 | 31 14 | (-) 479 | 0.041484 |
| 3 1 3 1 | 3 2 1 2 | 32 14 | (+) 510 | -0.037336 |
| 3 1 3 1 | 3 2 1 2 | 32 14 | (-) 510 | -0.046115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9479
Printed all single excitations greater than 0.196901
Printed all double excitations greater than 0.035070
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= 0.332613
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.250424 6.814384
2 0.332608 9.050734
Converged root to diff. 0.000005 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.732026581886061
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4739 %
Double Excitation Contribution (+/-): 1.2602 % / 2.2659 %
||T1||/||T2|| : 5.2307
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 | 13 | | 0.873297 |
| 1 1 | 2 2 | 14 | | 0.357794 |
| 1 1 | 3 2 | 15 | | -0.224242 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | -0.043604 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | -0.049260 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | 0.043070 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.049894 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | -0.043604 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | -0.049260 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | 0.043070 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.049894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.196442
Printed all double excitations greater than 0.037556
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8542 %
Double Excitation Contribution (+/-): 0.9997 % / 1.1460 %
||T1||/||T2|| : 6.7530
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 25 | | 0.601983 |
| 2 2 | 2 1 | 26 | | 0.291634 |
| 3 3 | 1 1 | 30 | | 0.601983 |
| 3 3 | 2 1 | 31 | | 0.291634 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.032594 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | (+) 460 | -0.035632 |
| 3 2 3 2 | 2 1 1 1 | 31 25 | (+) 490 | -0.033082 |
| 3 2 3 2 | 1 2 1 1 | 30 26 | (+) 461 | -0.033082 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | 0.032594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9489
Printed all single excitations greater than 0.197843
Printed all double excitations greater than 0.029297
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.250424
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.250649 6.820501
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.250649
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.250651 6.820564
Converged root to diff. -0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -106.813983834526184
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6109 %
Double Excitation Contribution (+/-): 1.2000 % / 2.1891 %
||T1||/||T2|| : 5.3391
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 | 13 | | 0.873603 |
| 1 1 | 2 2 | 14 | | 0.358828 |
| 1 1 | 3 2 | 15 | | -0.223999 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | -0.042249 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | -0.047997 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | 0.042182 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.049037 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | -0.042249 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | -0.047997 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | 0.042182 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.049037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.196582
Printed all double excitations greater than 0.036819
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1176
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= 0.361033
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2719157529 7.3992040246
2 0.3249098900 8.8412478500
3 0.3631393322 9.8815238911
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.792719186969563
@@ 2 2 -106.739725049873073
@@ 2 3 -106.701495607628360
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9343 %
Double Excitation Contribution : 8.0657 %
||T1||/||T2|| : 3.3761
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 | 11 | | 0.860973 |
| 1 2 | 2 1 | 12 | | 0.338713 |
| 1 2 | 3 1 | 13 | | -0.211629 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.065867 |
| 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.102633 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | 0.106795 |
| 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.058373 |
| 2 1 1 1 | 5 4 2 2 | 10 16 | 370 | -0.058459 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | -0.056818 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | -0.089520 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | 0.089862 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.191765
Printed all double excitations greater than 0.056800
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8412 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8356 %
Double Excitation Contribution : 8.1644 %
||T1||/||T2|| : 3.3539
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 | | 0.879010 |
| 2 1 | 2 2 | 7 | | 0.357586 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.066532 |
| 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.094047 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.099253 |
| 2 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.062274 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.091528 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.097168 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.067591 |
| 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | 0.067101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.191662
Printed all double excitations greater than 0.057147
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6766 %
Double Excitation Contribution : 7.3234 %
||T1||/||T2|| : 3.5574
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 | 11 | | -0.289250 |
| 1 2 | 2 1 | 12 | | 0.858170 |
| 1 2 | 3 1 | 13 | | 0.274858 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 5 5 1 2 | 15 17 | 399 | -0.062107 |
| 1 1 2 1 | 6 5 1 2 | 16 17 | 400 | -0.088609 |
| 1 1 2 1 | 7 5 1 2 | 17 17 | 401 | 0.104067 |
| 1 1 2 1 | 8 5 1 2 | 18 17 | 402 | 0.059045 |
| 1 1 2 1 | 11 5 1 2 | 21 17 | 405 | -0.075988 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | 406 | 0.084429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.192537
Printed all double excitations greater than 0.054124
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= 0.363139
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.271913 7.399127
2 0.324902 8.841032
3 0.363135 9.881396
Converged root to diff. 0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.701500308591605
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9282 %
Double Excitation Contribution : 8.0718 %
||T1||/||T2|| : 3.3747
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 | 11 | | 0.860950 |
| 1 2 | 2 1 | 12 | | 0.338697 |
| 1 2 | 3 1 | 13 | | -0.211622 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.065911 |
| 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.102678 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | 0.106823 |
| 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.058385 |
| 2 1 1 1 | 5 4 2 2 | 10 16 | 370 | -0.058499 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | -0.056850 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | -0.089564 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | 0.089889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.191758
Printed all double excitations greater than 0.056822
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8293 %
Double Excitation Contribution : 8.1707 %
||T1||/||T2|| : 3.3524
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 | | 0.878976 |
| 2 1 | 2 2 | 7 | | 0.357576 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.066577 |
| 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.094098 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.099285 |
| 2 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.062321 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.091582 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.097205 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.067624 |
| 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | 0.067113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.191655
Printed all double excitations greater than 0.057169
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6717 %
Double Excitation Contribution : 7.3283 %
||T1||/||T2|| : 3.5561
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 | 11 | | -0.289243 |
| 1 2 | 2 1 | 12 | | 0.858157 |
| 1 2 | 3 1 | 13 | | 0.274834 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 5 5 1 2 | 15 17 | 399 | -0.062146 |
| 1 1 2 1 | 6 5 1 2 | 16 17 | 400 | -0.088649 |
| 1 1 2 1 | 7 5 1 2 | 17 17 | 401 | 0.104090 |
| 1 1 2 1 | 8 5 1 2 | 18 17 | 402 | 0.059044 |
| 1 1 2 1 | 11 5 1 2 | 21 17 | 405 | -0.076031 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | 406 | 0.084460 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.192532
Printed all double excitations greater than 0.054142
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= 0.324902
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.271962 7.400466
2 0.324981 8.843172
Converged root to diff. -0.000079 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.739654334439507
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0286 %
Double Excitation Contribution : 7.9714 %
||T1||/||T2|| : 3.3978
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 | 11 | | 0.861432 |
| 1 2 | 2 1 | 12 | | 0.338887 |
| 1 2 | 3 1 | 13 | | -0.211703 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.065223 |
| 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.101891 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | 0.106288 |
| 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.058449 |
| 2 1 1 1 | 5 4 2 2 | 10 16 | 370 | -0.057696 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | -0.088650 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | 0.089284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.191863
Printed all double excitations greater than 0.056467
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9420 %
Double Excitation Contribution : 8.0580 %
||T1||/||T2|| : 3.3779
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 | | 0.879565 |
| 2 1 | 2 2 | 7 | | 0.357673 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.065744 |
| 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.093081 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.098605 |
| 2 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.061410 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.090531 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.096511 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.067036 |
| 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | 0.067152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.191773
Printed all double excitations greater than 0.056773
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.271962
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.272023 7.402131
Converged root to diff. -0.000061 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.792611638839972
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1579 %
Double Excitation Contribution : 7.8421 %
||T1||/||T2|| : 3.4281
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 | 11 | | 0.862031 |
| 1 2 | 2 1 | 12 | | 0.339189 |
| 1 2 | 3 1 | 13 | | -0.211768 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.064339 |
| 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.100868 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | 0.105581 |
| 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.058531 |
| 2 1 1 1 | 5 4 2 2 | 10 16 | 370 | -0.056653 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | -0.087453 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | 0.088484 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.191998
Printed all double excitations greater than 0.056007
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2328
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= 0.356954
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2697802090 7.3410929190
2 0.3229882677 8.7889578484
3 0.3594699492 9.7816748996
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.794854730872132
@@ 2 2 -106.741646672133811
@@ 2 3 -106.705164990661089
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2418 %
Double Excitation Contribution (+/-): 0.7628 % / 1.9954 %
||T1||/||T2|| : 5.9376
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 | 11 | | 0.873764 |
| 1 2 | 2 1 | 12 | | 0.369407 |
| 1 2 | 3 1 | 13 | | -0.209979 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | 0.049075 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | -0.052888 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (+) 371 | -0.040068 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | 0.045635 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | 0.039603 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | -0.045646 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.197223
Printed all double excitations greater than 0.033216
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9736 %
Double Excitation Contribution (+/-): 0.9839 % / 2.0425 %
||T1||/||T2|| : 5.6606
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 | | 0.892687 |
| 2 1 | 2 2 | 7 | | 0.385160 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.045681 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | 0.041392 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.049389 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | -0.042474 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.046376 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.043058 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.049284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.196950
Printed all double excitations greater than 0.034793
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4888 %
Double Excitation Contribution (+/-): 0.6745 % / 1.8367 %
||T1||/||T2|| : 6.2307
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 | 11 | | -0.322590 |
| 1 2 | 2 1 | 12 | | 0.860007 |
| 1 2 | 3 1 | 13 | | 0.290301 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 6 5 1 2 | 16 17 | (-) 400 | 0.043893 |
| 1 1 2 1 | 7 5 1 2 | 17 17 | (-) 401 | -0.048939 |
| 1 1 2 1 | 11 5 1 2 | 21 17 | (+) 405 | -0.033680 |
| 1 1 2 1 | 11 5 1 2 | 21 17 | (-) 405 | 0.037891 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | (+) 406 | 0.035131 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | (-) 406 | -0.042620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.197473
Printed all double excitations greater than 0.031694
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= 0.359470
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.269801 7.341659
2 0.322979 8.788710
3 0.359489 9.782192
Converged root to diff. -0.000019 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.705145975122477
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2418 %
Double Excitation Contribution (+/-): 0.7628 % / 1.9954 %
||T1||/||T2|| : 5.9376
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 | 11 | | 0.873760 |
| 1 2 | 2 1 | 12 | | 0.369417 |
| 1 2 | 3 1 | 13 | | -0.209975 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | 0.049074 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | -0.052888 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (+) 371 | -0.040068 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | 0.045634 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | 0.039603 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | -0.045646 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.197223
Printed all double excitations greater than 0.033216
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9704 %
Double Excitation Contribution (+/-): 0.9850 % / 2.0446 %
||T1||/||T2|| : 5.6576
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 | | 0.892664 |
| 2 1 | 2 2 | 7 | | 0.385166 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.045717 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | 0.041415 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.049413 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | -0.042505 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.046409 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.043080 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.049305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.196947
Printed all double excitations greater than 0.034811
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4888 %
Double Excitation Contribution (+/-): 0.6745 % / 1.8367 %
||T1||/||T2|| : 6.2307
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 | 11 | | -0.322605 |
| 1 2 | 2 1 | 12 | | 0.860001 |
| 1 2 | 3 1 | 13 | | 0.290304 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 6 5 1 2 | 16 17 | (-) 400 | 0.043892 |
| 1 1 2 1 | 7 5 1 2 | 17 17 | (-) 401 | -0.048939 |
| 1 1 2 1 | 11 5 1 2 | 21 17 | (+) 405 | -0.033679 |
| 1 1 2 1 | 11 5 1 2 | 21 17 | (-) 405 | 0.037890 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | (+) 406 | 0.035131 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | (-) 406 | -0.042620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.197473
Printed all double excitations greater than 0.031694
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= 0.322979
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.269794 7.341480
2 0.323037 8.790272
Converged root to diff. -0.000057 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.741598360866490
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2774 %
Double Excitation Contribution (+/-): 0.7504 % / 1.9722 %
||T1||/||T2|| : 5.9774
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 | 11 | | 0.873922 |
| 1 2 | 2 1 | 12 | | 0.369486 |
| 1 2 | 3 1 | 13 | | -0.210006 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | 0.048704 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | -0.052634 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (+) 371 | -0.039626 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | 0.045220 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | 0.039311 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | -0.045369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.197259
Printed all double excitations greater than 0.033001
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0162 %
Double Excitation Contribution (+/-): 0.9677 % / 2.0161 %
||T1||/||T2|| : 5.7022
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 | | 0.892904 |
| 2 1 | 2 2 | 7 | | 0.385182 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.045213 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | 0.041074 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.049075 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | -0.041958 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.045893 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.042725 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.048958 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.196994
Printed all double excitations greater than 0.034547
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.269794
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.269821 7.342197
Converged root to diff. -0.000026 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.794814168797615
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3298 %
Double Excitation Contribution (+/-): 0.7319 % / 1.9384 %
||T1||/||T2|| : 6.0374
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 | 11 | | 0.874088 |
| 1 2 | 2 1 | 12 | | 0.369749 |
| 1 2 | 3 1 | 13 | | -0.209948 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | 0.048153 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | -0.052255 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (+) 371 | -0.038949 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | 0.044613 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | 0.038861 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | -0.044951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.197312
Printed all double excitations greater than 0.032682
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1176
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= 0.361033
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2719157529 7.3992040246
2 0.3249098900 8.8412478500
3 0.3631393322 9.8815238911
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.792719186969563
@@ 3 2 -106.739725049873073
@@ 3 3 -106.701495607628360
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9343 %
Double Excitation Contribution : 8.0657 %
||T1||/||T2|| : 3.3761
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 | 13 | | 0.860973 |
| 1 3 | 2 1 | 14 | | 0.338713 |
| 1 3 | 3 1 | 15 | | -0.211629 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 7 1 2 | 1 19 | 433 | -0.058459 |
| 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | -0.089520 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | 0.089862 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.065867 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.102633 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | 0.106795 |
| 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.058373 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | -0.056818 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.191765
Printed all double excitations greater than 0.056800
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8412 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8356 %
Double Excitation Contribution : 8.1644 %
||T1||/||T2|| : 3.3539
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 | | 0.879010 |
| 3 1 | 2 2 | 7 | | 0.357586 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.062274 |
| 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.091528 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.097168 |
| 3 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.066532 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.094047 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.099253 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.067591 |
| 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | 0.067101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.191662
Printed all double excitations greater than 0.057147
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6766 %
Double Excitation Contribution : 7.3234 %
||T1||/||T2|| : 3.5574
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 | 13 | | -0.289250 |
| 1 3 | 2 1 | 14 | | 0.858170 |
| 1 3 | 3 1 | 15 | | 0.274858 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 2 8 1 2 | 12 20 | 468 | -0.075988 |
| 1 1 3 1 | 1 8 1 2 | 13 20 | 469 | 0.084429 |
| 1 1 3 1 | 4 8 1 2 | 16 20 | 472 | -0.062107 |
| 1 1 3 1 | 5 8 1 2 | 17 20 | 473 | -0.088609 |
| 1 1 3 1 | 6 8 1 2 | 18 20 | 474 | 0.104067 |
| 1 1 3 1 | 7 8 1 2 | 19 20 | 475 | 0.059045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.192537
Printed all double excitations greater than 0.054124
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= 0.363139
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.271913 7.399127
2 0.324902 8.841032
3 0.363135 9.881396
Converged root to diff. 0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.701500308591605
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9282 %
Double Excitation Contribution : 8.0718 %
||T1||/||T2|| : 3.3747
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 | 13 | | 0.860950 |
| 1 3 | 2 1 | 14 | | 0.338697 |
| 1 3 | 3 1 | 15 | | -0.211622 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 7 1 2 | 1 19 | 433 | -0.058499 |
| 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | -0.089564 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | 0.089889 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.065911 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.102678 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | 0.106823 |
| 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.058385 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | -0.056850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.191758
Printed all double excitations greater than 0.056822
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8293 %
Double Excitation Contribution : 8.1707 %
||T1||/||T2|| : 3.3524
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 | | 0.878976 |
| 3 1 | 2 2 | 7 | | 0.357576 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.062321 |
| 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.091582 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.097205 |
| 3 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.066577 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.094098 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.099285 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.067624 |
| 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | 0.067113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.191655
Printed all double excitations greater than 0.057169
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6717 %
Double Excitation Contribution : 7.3283 %
||T1||/||T2|| : 3.5561
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 | 13 | | -0.289243 |
| 1 3 | 2 1 | 14 | | 0.858157 |
| 1 3 | 3 1 | 15 | | 0.274834 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 2 8 1 2 | 12 20 | 468 | -0.076031 |
| 1 1 3 1 | 1 8 1 2 | 13 20 | 469 | 0.084460 |
| 1 1 3 1 | 4 8 1 2 | 16 20 | 472 | -0.062146 |
| 1 1 3 1 | 5 8 1 2 | 17 20 | 473 | -0.088649 |
| 1 1 3 1 | 6 8 1 2 | 18 20 | 474 | 0.104090 |
| 1 1 3 1 | 7 8 1 2 | 19 20 | 475 | 0.059044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.192532
Printed all double excitations greater than 0.054142
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= 0.324902
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.271962 7.400466
2 0.324981 8.843172
Converged root to diff. -0.000079 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.739654334439507
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0286 %
Double Excitation Contribution : 7.9714 %
||T1||/||T2|| : 3.3978
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 | 13 | | 0.861432 |
| 1 3 | 2 1 | 14 | | 0.338887 |
| 1 3 | 3 1 | 15 | | -0.211703 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 7 1 2 | 1 19 | 433 | -0.057696 |
| 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | -0.088650 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | 0.089284 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.065223 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.101891 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | 0.106288 |
| 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.058449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.191863
Printed all double excitations greater than 0.056467
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9420 %
Double Excitation Contribution : 8.0580 %
||T1||/||T2|| : 3.3779
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 | | 0.879565 |
| 3 1 | 2 2 | 7 | | 0.357673 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.061410 |
| 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.090531 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.096511 |
| 3 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.065744 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.093081 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.098605 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.067036 |
| 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | 0.067152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.191773
Printed all double excitations greater than 0.056773
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.271962
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.272023 7.402131
Converged root to diff. -0.000061 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.792611638839972
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1579 %
Double Excitation Contribution : 7.8421 %
||T1||/||T2|| : 3.4281
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 | 13 | | 0.862031 |
| 1 3 | 2 1 | 14 | | 0.339189 |
| 1 3 | 3 1 | 15 | | -0.211768 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 7 1 2 | 1 19 | 433 | -0.056653 |
| 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | -0.087453 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | 0.088484 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.064339 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.100868 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | 0.105581 |
| 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.058531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.191998
Printed all double excitations greater than 0.056007
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2328
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= 0.356954
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2697802090 7.3410929190
2 0.3229882677 8.7889578484
3 0.3594699492 9.7816748996
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.794854730872132
@@ 3 2 -106.741646672133811
@@ 3 3 -106.705164990661103
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2418 %
Double Excitation Contribution (+/-): 0.7628 % / 1.9954 %
||T1||/||T2|| : 5.9376
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 | 13 | | 0.873764 |
| 1 3 | 2 1 | 14 | | 0.369407 |
| 1 3 | 3 1 | 15 | | -0.209979 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | 0.045635 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | -0.045646 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | 0.049075 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | -0.052888 |
| 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | -0.039603 |
| 2 1 3 2 | 4 8 1 1 | 13 18 | (+) 1067 | 0.040068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.197223
Printed all double excitations greater than 0.033216
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9736 %
Double Excitation Contribution (+/-): 0.9839 % / 2.0425 %
||T1||/||T2|| : 5.6606
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 | | 0.892687 |
| 3 1 | 2 2 | 7 | | 0.385160 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.046376 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.049284 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.045681 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.041392 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.049389 |
| 3 2 2 1 | 1 3 1 2 | 5 8 | (+) 919 | 0.042474 |
| 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | -0.043058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.196950
Printed all double excitations greater than 0.034793
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4888 %
Double Excitation Contribution (+/-): 0.6745 % / 1.8367 %
||T1||/||T2|| : 6.2307
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 | 13 | | -0.322590 |
| 1 3 | 2 1 | 14 | | 0.860007 |
| 1 3 | 3 1 | 15 | | 0.290301 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 2 8 1 2 | 12 20 | (-) 468 | 0.037891 |
| 1 1 3 1 | 1 8 1 2 | 13 20 | (-) 469 | -0.042620 |
| 1 1 3 1 | 5 8 1 2 | 17 20 | (-) 473 | 0.043893 |
| 1 1 3 1 | 6 8 1 2 | 18 20 | (-) 474 | -0.048939 |
| 2 1 3 2 | 5 8 1 1 | 14 18 | (+) 1068 | 0.033680 |
| 2 1 3 2 | 1 10 1 1 | 10 20 | (+) 1092 | -0.035131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.197473
Printed all double excitations greater than 0.031694
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= 0.359470
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.269801 7.341659
2 0.322979 8.788710
3 0.359489 9.782192
Converged root to diff. -0.000019 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.705145975122477
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2418 %
Double Excitation Contribution (+/-): 0.7628 % / 1.9954 %
||T1||/||T2|| : 5.9376
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 | 13 | | 0.873760 |
| 1 3 | 2 1 | 14 | | 0.369417 |
| 1 3 | 3 1 | 15 | | -0.209975 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | 0.045634 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | -0.045646 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | 0.049074 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | -0.052888 |
| 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | -0.039603 |
| 2 1 3 2 | 4 8 1 1 | 13 18 | (+) 1067 | 0.040068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.197223
Printed all double excitations greater than 0.033216
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9704 %
Double Excitation Contribution (+/-): 0.9850 % / 2.0446 %
||T1||/||T2|| : 5.6576
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 | | 0.892664 |
| 3 1 | 2 2 | 7 | | 0.385166 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.046409 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.049305 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.045717 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.041415 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.049413 |
| 3 2 2 1 | 1 3 1 2 | 5 8 | (+) 919 | 0.042505 |
| 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | -0.043080 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.196947
Printed all double excitations greater than 0.034811
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4888 %
Double Excitation Contribution (+/-): 0.6745 % / 1.8367 %
||T1||/||T2|| : 6.2307
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 | 13 | | -0.322605 |
| 1 3 | 2 1 | 14 | | 0.860001 |
| 1 3 | 3 1 | 15 | | 0.290304 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 2 8 1 2 | 12 20 | (-) 468 | 0.037890 |
| 1 1 3 1 | 1 8 1 2 | 13 20 | (-) 469 | -0.042620 |
| 1 1 3 1 | 5 8 1 2 | 17 20 | (-) 473 | 0.043892 |
| 1 1 3 1 | 6 8 1 2 | 18 20 | (-) 474 | -0.048939 |
| 2 1 3 2 | 5 8 1 1 | 14 18 | (+) 1068 | 0.033679 |
| 2 1 3 2 | 1 10 1 1 | 10 20 | (+) 1092 | -0.035131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.197473
Printed all double excitations greater than 0.031694
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= 0.322979
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.269794 7.341480
2 0.323037 8.790272
Converged root to diff. -0.000057 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.741598360866490
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2774 %
Double Excitation Contribution (+/-): 0.7504 % / 1.9722 %
||T1||/||T2|| : 5.9774
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 | 13 | | 0.873922 |
| 1 3 | 2 1 | 14 | | 0.369486 |
| 1 3 | 3 1 | 15 | | -0.210006 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | 0.045220 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | -0.045369 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | 0.048704 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | -0.052634 |
| 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | -0.039311 |
| 2 1 3 2 | 4 8 1 1 | 13 18 | (+) 1067 | 0.039626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.197259
Printed all double excitations greater than 0.033001
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0162 %
Double Excitation Contribution (+/-): 0.9677 % / 2.0161 %
||T1||/||T2|| : 5.7022
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 | | 0.892904 |
| 3 1 | 2 2 | 7 | | 0.385182 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.045893 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.048958 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.045213 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.041074 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.049075 |
| 3 2 2 1 | 1 3 1 2 | 5 8 | (+) 919 | 0.041958 |
| 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | -0.042725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.196994
Printed all double excitations greater than 0.034547
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.269794
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.269821 7.342197
Converged root to diff. -0.000026 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.794814168797615
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3298 %
Double Excitation Contribution (+/-): 0.7319 % / 1.9384 %
||T1||/||T2|| : 6.0374
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 | 13 | | 0.874088 |
| 1 3 | 2 1 | 14 | | 0.369749 |
| 1 3 | 3 1 | 15 | | -0.209948 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | 0.044613 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | -0.044951 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | 0.048153 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | -0.052255 |
| 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | -0.038861 |
| 2 1 3 2 | 4 8 1 1 | 13 18 | (+) 1067 | 0.038949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.197312
Printed all double excitations greater than 0.032682
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1066
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= 0.445613
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3426832968 9.3248868505
2 0.3443175571 9.3693573358
3 0.4467081790 12.1555478892
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.721951643096972
@@ 4 2 -106.720317382783961
@@ 4 3 -106.617926760832390
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2959 %
Double Excitation Contribution : 7.7041 %
||T1||/||T2|| : 3.4612
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 | 10 | | 0.624696 |
| 2 3 | 2 1 | 11 | | 0.249728 |
| 3 2 | 1 1 | 5 | | 0.624696 |
| 3 2 | 2 1 | 6 | | 0.249728 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.069670 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.075659 |
| 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | -0.062895 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.065321 |
| 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | -0.062895 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.065321 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | -0.069670 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.075659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.192142
Printed all double excitations greater than 0.055513
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5313 %
Double Excitation Contribution : 7.4687 %
||T1||/||T2|| : 3.5198
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 | 10 | | 0.626131 |
| 2 3 | 2 1 | 11 | | 0.248517 |
| 3 2 | 1 1 | 5 | | -0.626130 |
| 3 2 | 2 1 | 6 | | -0.248517 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | 0.068637 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.075176 |
| 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | 0.062988 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.065419 |
| 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | -0.062988 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.065419 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | -0.068637 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.075176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.192386
Printed all double excitations greater than 0.054658
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1555 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5170 %
Double Excitation Contribution : 7.4830 %
||T1||/||T2|| : 3.5162
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 | 10 | | -0.256392 |
| 2 3 | 2 1 | 11 | | 0.624190 |
| 3 2 | 1 1 | 5 | | -0.256412 |
| 3 2 | 2 1 | 6 | | 0.624240 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 15 | 773 | 0.072701 |
| 3 1 2 1 | 1 3 1 2 | 5 15 | 777 | -0.066775 |
| 3 1 2 1 | 2 3 1 2 | 6 15 | 778 | 0.062443 |
| 2 1 3 1 | 5 2 1 2 | 14 14 | 772 | -0.071179 |
| 4 2 1 2 | 2 3 1 1 | 2 27 | 942 | -0.066770 |
| 4 2 1 2 | 1 3 2 1 | 3 27 | 943 | 0.062439 |
| 3 2 2 2 | 3 3 1 1 | 7 27 | 947 | -0.071174 |
| 3 2 2 2 | 4 3 1 1 | 8 27 | 948 | 0.072696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.192372
Printed all double excitations greater than 0.054710
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= 0.446708
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.342683 9.324886
2 0.344318 9.369361
3 0.446709 12.155562
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.617926230281782
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2959 %
Double Excitation Contribution : 7.7041 %
||T1||/||T2|| : 3.4612
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 | 10 | | 0.624695 |
| 2 3 | 2 1 | 11 | | 0.249730 |
| 3 2 | 1 1 | 5 | | 0.624695 |
| 3 2 | 2 1 | 6 | | 0.249730 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.069669 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.075658 |
| 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | -0.062895 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.065321 |
| 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | -0.062895 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.065321 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | -0.069669 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.075658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.192142
Printed all double excitations greater than 0.055513
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5313 %
Double Excitation Contribution : 7.4687 %
||T1||/||T2|| : 3.5198
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 | 10 | | 0.626131 |
| 2 3 | 2 1 | 11 | | 0.248517 |
| 3 2 | 1 1 | 5 | | -0.626130 |
| 3 2 | 2 1 | 6 | | -0.248517 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | 0.068637 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.075176 |
| 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | 0.062988 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.065419 |
| 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | -0.062988 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.065419 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | -0.068637 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.075176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.192386
Printed all double excitations greater than 0.054658
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5170 %
Double Excitation Contribution : 7.4830 %
||T1||/||T2|| : 3.5162
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 | 10 | | -0.256396 |
| 2 3 | 2 1 | 11 | | 0.624189 |
| 3 2 | 1 1 | 5 | | -0.256416 |
| 3 2 | 2 1 | 6 | | 0.624238 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 15 | 773 | 0.072700 |
| 3 1 2 1 | 1 3 1 2 | 5 15 | 777 | -0.066775 |
| 3 1 2 1 | 2 3 1 2 | 6 15 | 778 | 0.062443 |
| 2 1 3 1 | 5 2 1 2 | 14 14 | 772 | -0.071179 |
| 4 2 1 2 | 2 3 1 1 | 2 27 | 942 | -0.066769 |
| 4 2 1 2 | 1 3 2 1 | 3 27 | 943 | 0.062439 |
| 3 2 2 2 | 3 3 1 1 | 7 27 | 947 | -0.071174 |
| 3 2 2 2 | 4 3 1 1 | 8 27 | 948 | 0.072696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.192372
Printed all double excitations greater than 0.054710
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= 0.344318
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.342737 9.326348
2 0.344360 9.370520
Converged root to diff. -0.000043 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.720274671094558
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5140 %
Double Excitation Contribution : 7.4860 %
||T1||/||T2|| : 3.5154
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 | 10 | | 0.625553 |
| 2 3 | 2 1 | 11 | | 0.249774 |
| 3 2 | 1 1 | 5 | | 0.625553 |
| 3 2 | 2 1 | 6 | | 0.249774 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.068314 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.074734 |
| 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | -0.061375 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.064303 |
| 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | -0.061375 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.064303 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | -0.068314 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.074734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.192368
Printed all double excitations greater than 0.054721
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7552 %
Double Excitation Contribution : 7.2448 %
||T1||/||T2|| : 3.5781
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 | 10 | | 0.626986 |
| 2 3 | 2 1 | 11 | | 0.248602 |
| 3 2 | 1 1 | 5 | | -0.626986 |
| 3 2 | 2 1 | 6 | | -0.248602 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | 0.067237 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.074241 |
| 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | 0.061428 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.064377 |
| 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | -0.061428 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.064377 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | -0.067237 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.074241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.192619
Printed all double excitations greater than 0.053832
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.342737
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.342741 9.326446
Converged root to diff. -0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.721894339408252
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3264 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5181 %
Double Excitation Contribution : 7.4819 %
||T1||/||T2|| : 3.5165
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 | 10 | | 0.625549 |
| 2 3 | 2 1 | 11 | | 0.249811 |
| 3 2 | 1 1 | 5 | | 0.625549 |
| 3 2 | 2 1 | 6 | | 0.249811 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.068293 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.074713 |
| 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | -0.061355 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.064286 |
| 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | -0.061355 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.064286 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | -0.068293 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.074713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.192373
Printed all double excitations greater than 0.054706
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2118
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= 0.441779
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3394560923 9.2370701506
2 0.3437891350 9.3549782400
3 0.4434419943 12.0666704817
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.725178847536597
@@ 4 2 -106.720845804848636
@@ 4 3 -106.621192945559073
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5983 %
Double Excitation Contribution (+/-): 0.5519 % / 1.8499 %
||T1||/||T2|| : 6.3747
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 | 10 | | 0.631539 |
| 2 3 | 2 1 | 11 | | 0.274769 |
| 3 2 | 1 1 | 5 | | 0.631539 |
| 3 2 | 2 1 | 6 | | 0.274769 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | 0.034438 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.037799 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | -0.032251 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | -0.032251 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | 0.034438 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.037799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.197584
Printed all double excitations greater than 0.030995
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4660 %
Double Excitation Contribution (+/-): 0.5883 % / 1.9457 %
||T1||/||T2|| : 6.2019
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 | 10 | | -0.641215 |
| 2 3 | 2 1 | 11 | | -0.257694 |
| 3 2 | 1 1 | 5 | | 0.641214 |
| 3 2 | 2 1 | 6 | | 0.257693 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | 0.035722 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.038839 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | -0.032895 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | 0.032895 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | -0.035722 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.038839 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.197450
Printed all double excitations greater than 0.031837
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5056 %
Double Excitation Contribution (+/-): 0.6434 % / 1.8510 %
||T1||/||T2|| : 6.2521
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 | 10 | | -0.283924 |
| 2 3 | 2 1 | 11 | | 0.628656 |
| 3 2 | 1 1 | 5 | | -0.283923 |
| 3 2 | 2 1 | 6 | | 0.628656 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 15 | (-) 773 | -0.035821 |
| 2 1 3 1 | 5 2 1 2 | 14 14 | (-) 772 | 0.032362 |
| 3 2 2 2 | 3 3 1 1 | 7 27 | (-) 947 | 0.032362 |
| 3 2 2 2 | 4 3 1 1 | 8 27 | (-) 948 | -0.035821 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.197490
Printed all double excitations greater than 0.031588
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= 0.443442
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.339468 9.237401
2 0.343801 9.355310
3 0.443454 12.066990
Converged root to diff. -0.000012 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.621181187625382
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5983 %
Double Excitation Contribution (+/-): 0.5519 % / 1.8498 %
||T1||/||T2|| : 6.3747
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 | 10 | | 0.631532 |
| 2 3 | 2 1 | 11 | | 0.274784 |
| 3 2 | 1 1 | 5 | | 0.631532 |
| 3 2 | 2 1 | 6 | | 0.274784 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | 0.034438 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.037798 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | -0.032250 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | -0.032250 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | 0.034438 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.037798 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.197584
Printed all double excitations greater than 0.030995
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4660 %
Double Excitation Contribution (+/-): 0.5883 % / 1.9457 %
||T1||/||T2|| : 6.2019
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 | 10 | | -0.641215 |
| 2 3 | 2 1 | 11 | | -0.257694 |
| 3 2 | 1 1 | 5 | | 0.641214 |
| 3 2 | 2 1 | 6 | | 0.257693 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | 0.035722 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.038839 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | -0.032895 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | 0.032895 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | -0.035722 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.038839 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.197450
Printed all double excitations greater than 0.031837
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5055 %
Double Excitation Contribution (+/-): 0.6434 % / 1.8510 %
||T1||/||T2|| : 6.2521
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 | 10 | | -0.283942 |
| 2 3 | 2 1 | 11 | | 0.628648 |
| 3 2 | 1 1 | 5 | | -0.283942 |
| 3 2 | 2 1 | 6 | | 0.628648 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 15 | (-) 773 | -0.035821 |
| 2 1 3 1 | 5 2 1 2 | 14 14 | (-) 772 | 0.032362 |
| 3 2 2 2 | 3 3 1 1 | 7 27 | (-) 947 | 0.032362 |
| 3 2 2 2 | 4 3 1 1 | 8 27 | (-) 948 | -0.035821 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.197490
Printed all double excitations greater than 0.031588
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= 0.343801
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.339448 9.236861
2 0.343820 9.355823
Converged root to diff. -0.000019 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.720814747163558
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2369 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6760 %
Double Excitation Contribution (+/-): 0.5317 % / 1.7924 %
||T1||/||T2|| : 6.4829
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 | 10 | | 0.631842 |
| 2 3 | 2 1 | 11 | | 0.274772 |
| 3 2 | 1 1 | 5 | | 0.631842 |
| 3 2 | 2 1 | 6 | | 0.274772 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | 0.033727 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.037315 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | -0.031726 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | -0.031726 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | 0.033727 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.037315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.197662
Printed all double excitations greater than 0.030490
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5465 %
Double Excitation Contribution (+/-): 0.5663 % / 1.8871 %
||T1||/||T2|| : 6.3054
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 | 10 | | -0.641562 |
| 2 3 | 2 1 | 11 | | -0.257619 |
| 3 2 | 1 1 | 5 | | 0.641562 |
| 3 2 | 2 1 | 6 | | 0.257619 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | 0.035013 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.038347 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | -0.032366 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | 0.032366 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | -0.035013 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.038347 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.197531
Printed all double excitations greater than 0.031327
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.339448
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.339464 9.237282
Converged root to diff. -0.000015 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.725171060433752
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2373 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6795 %
Double Excitation Contribution (+/-): 0.5307 % / 1.7898 %
||T1||/||T2|| : 6.4880
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 | 10 | | 0.631836 |
| 2 3 | 2 1 | 11 | | 0.274812 |
| 3 2 | 1 1 | 5 | | 0.631836 |
| 3 2 | 2 1 | 6 | | 0.274812 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | 0.033699 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.037293 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | -0.031702 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | -0.031702 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | 0.033699 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.037293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.197666
Printed all double excitations greater than 0.030466
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -106.8559768347
Total MP2 energy: -107.0610012582
Total CC2 energy: -107.0644183586
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2154138 | 5.86171 | 47277.867 | 92.49 |
| ^1A1 | 2 | 0.3054668 | 8.31218 | 67042.220 | 92.86 |
| ^1A1 | 3 | 0.3161449 | 8.60274 | 69385.785 | 93.51 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2147128 | 5.84263 | 47124.008 | 96.97 |
| ^3A1 | 2 | 0.3024182 | 8.22922 | 66373.128 | 97.19 |
| ^3A1 | 3 | 0.3089505 | 8.40697 | 67806.802 | 97.80 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2438741 | 6.63615 | 53524.181 | 92.82 |
| ^1B1 | 2 | 0.2892440 | 7.87073 | 63481.712 | 92.58 |
| ^1B1 | 3 | 0.3345930 | 9.10474 | 73434.679 | 93.29 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2429809 | 6.61185 | 53328.136 | 97.50 |
| ^3B1 | 2 | 0.2879906 | 7.83662 | 63206.637 | 97.12 |
| ^3B1 | 3 | 0.3313589 | 9.01674 | 72724.879 | 97.58 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2438741 | 6.63615 | 53524.181 | 92.82 |
| ^1B2 | 2 | 0.2892440 | 7.87073 | 63481.712 | 92.58 |
| ^1B2 | 3 | 0.3345930 | 9.10474 | 73434.679 | 93.29 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2429809 | 6.61185 | 53328.136 | 97.50 |
| ^3B2 | 2 | 0.2879906 | 7.83662 | 63206.637 | 97.12 |
| ^3B2 | 3 | 0.3313589 | 9.01674 | 72724.879 | 97.58 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3161457 | 8.60276 | 69385.952 | 92.99 |
| ^1A2 | 2 | 0.3176020 | 8.64239 | 69705.580 | 93.27 |
| ^1A2 | 3 | 0.4222668 | 11.49046 | 92676.839 | 93.35 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3139013 | 8.54169 | 68893.365 | 97.67 |
| ^3A2 | 2 | 0.3170728 | 8.62799 | 69589.445 | 97.53 |
| ^3A2 | 3 | 0.4189586 | 11.40044 | 91950.786 | 97.73 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.8490045465
2 ^1A1 -106.7589515261
3 ^1A1 -106.7482734580
1 ^3A1 -106.8497055780
2 ^3A1 -106.7620001335
3 ^3A1 -106.7554678313
1 ^1B1 -106.8205442423
2 ^1B1 -106.7751743948
3 ^1B1 -106.7298253377
1 ^3B1 -106.8214374922
2 ^3B1 -106.7764277289
3 ^3B1 -106.7330594254
1 ^1B2 -106.8205442423
2 ^1B2 -106.7751743948
3 ^1B2 -106.7298253377
1 ^3B2 -106.8214374922
2 ^3B2 -106.7764277289
3 ^3B2 -106.7330594254
1 ^1A2 -106.7482726967
2 ^1A2 -106.7468163646
3 ^1A2 -106.6421516084
1 ^3A2 -106.7505170865
2 ^3A2 -106.7473455150
3 ^3A2 -106.6454597467
Total SCF energy: -106.8559768347
Total RSTAR energy: -107.0644183586
Total CCSD energy: -107.0613494159
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2544422 | 6.92373 | 55843.616 | 95.47 |
| ^1A1 | 2 | 0.3413607 | 9.28890 | 74920.022 | 95.58 |
| ^1A1 | 3 | 0.3434356 | 9.34536 | 75375.409 | 95.65 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2525288 | 6.87166 | 55423.671 | 98.36 |
| ^3A1 | 2 | 0.3295413 | 8.96727 | 72325.945 | 98.75 |
| ^3A1 | 3 | 0.3389835 | 9.22421 | 74398.275 | 98.45 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2717740 | 7.39535 | 59647.489 | 95.30 |
| ^1B1 | 2 | 0.3258372 | 8.86648 | 71512.998 | 95.52 |
| ^1B1 | 3 | 0.3610331 | 9.82421 | 79237.607 | 95.56 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2685200 | 7.30680 | 58933.334 | 98.51 |
| ^3B1 | 2 | 0.3233063 | 8.79761 | 70957.529 | 98.46 |
| ^3B1 | 3 | 0.3569545 | 9.71322 | 78342.447 | 98.57 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2717740 | 7.39535 | 59647.489 | 95.30 |
| ^1B2 | 2 | 0.3258372 | 8.86648 | 71512.998 | 95.52 |
| ^1B2 | 3 | 0.3610331 | 9.82421 | 79237.607 | 95.56 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2685200 | 7.30680 | 58933.334 | 98.51 |
| ^3B2 | 2 | 0.3233063 | 8.79761 | 70957.529 | 98.46 |
| ^3B2 | 3 | 0.3569545 | 9.71322 | 78342.447 | 98.57 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3413609 | 9.28890 | 74920.053 | 95.30 |
| ^1A2 | 2 | 0.3428416 | 9.32919 | 75245.028 | 95.57 |
| ^1A2 | 3 | 0.4456133 | 12.12575 | 97800.805 | 95.35 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3372616 | 9.17736 | 74020.375 | 98.63 |
| ^3A2 | 2 | 0.3421570 | 9.31057 | 75094.776 | 98.55 |
| ^3A2 | 3 | 0.4417793 | 12.02143 | 96959.342 | 98.58 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.8069071774
2 ^1A1 -106.7199886738
3 ^1A1 -106.7179137789
1 ^3A1 -106.8088205870
2 ^3A1 -106.7318081588
3 ^3A1 -106.7223659291
1 ^1B1 -106.7895754547
2 ^1B1 -106.7355122189
3 ^1B1 -106.7003163116
1 ^3B1 -106.7928293844
2 ^3B1 -106.7380431219
3 ^3B1 -106.7043949606
1 ^1B2 -106.7895754547
2 ^1B2 -106.7355122189
3 ^1B2 -106.7003163116
1 ^3B2 -106.7928293844
2 ^3B2 -106.7380431219
3 ^3B2 -106.7043949606
1 ^1A2 -106.7199885348
2 ^1A2 -106.7185078409
3 ^1A2 -106.6157361564
1 ^3A2 -106.7240877676
2 ^3A2 -106.7191924363
3 ^3A2 -106.6195701422
Total SCF energy: -106.8559768347
Total RSTAR energy: -107.0613494159
Total CC3 energy: -107.0646349399
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2520976 | 6.85993 | 55329.038 | 91.61 |
| ^1A1 | 2 | 0.3427384 | 9.32639 | 75222.388 | 93.05 |
| ^1A1 | 3 | 0.3430975 | 9.33616 | 75301.205 | 92.13 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2506511 | 6.82056 | 55011.558 | 96.61 |
| ^3A1 | 2 | 0.3326084 | 9.05073 | 72999.096 | 97.85 |
| ^3A1 | 3 | 0.3396109 | 9.24128 | 74535.968 | 96.93 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2720233 | 7.40213 | 59702.213 | 92.16 |
| ^1B1 | 2 | 0.3249806 | 8.84317 | 71324.998 | 91.94 |
| ^1B1 | 3 | 0.3631346 | 9.88140 | 79698.839 | 92.67 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2698208 | 7.34220 | 59218.814 | 97.33 |
| ^3B1 | 2 | 0.3230366 | 8.79027 | 70898.333 | 97.02 |
| ^3B1 | 3 | 0.3594890 | 9.78219 | 78898.707 | 97.49 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2720233 | 7.40213 | 59702.213 | 92.16 |
| ^1B2 | 2 | 0.3249806 | 8.84317 | 71324.998 | 91.94 |
| ^1B2 | 3 | 0.3631346 | 9.88140 | 79698.839 | 92.67 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2698208 | 7.34220 | 59218.814 | 97.33 |
| ^3B2 | 2 | 0.3230366 | 8.79027 | 70898.333 | 97.02 |
| ^3B2 | 3 | 0.3594890 | 9.78219 | 78898.707 | 97.49 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3427406 | 9.32645 | 75222.866 | 92.52 |
| ^1A2 | 2 | 0.3443603 | 9.37052 | 75578.342 | 92.76 |
| ^1A2 | 3 | 0.4467087 | 12.15556 | 98041.228 | 92.52 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3394639 | 9.23728 | 74503.709 | 97.68 |
| ^3A2 | 2 | 0.3438202 | 9.35582 | 75459.809 | 97.55 |
| ^3A2 | 3 | 0.4434538 | 12.06699 | 97326.848 | 97.51 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.8125372915
2 ^1A1 -106.7218965193
3 ^1A1 -106.7215374002
1 ^3A1 -106.8139838345
2 ^3A1 -106.7320265819
3 ^3A1 -106.7250240759
1 ^1B1 -106.7926116388
2 ^1B1 -106.7396543344
3 ^1B1 -106.7015003086
1 ^3B1 -106.7948141688
2 ^3B1 -106.7415983609
3 ^3B1 -106.7051459751
1 ^1B2 -106.7926116388
2 ^1B2 -106.7396543344
3 ^1B2 -106.7015003086
1 ^3B2 -106.7948141688
2 ^3B2 -106.7415983609
3 ^3B2 -106.7051459751
1 ^1A2 -106.7218943394
2 ^1A2 -106.7202746711
3 ^1A2 -106.6179262303
1 ^3A2 -106.7251710604
2 ^3A2 -106.7208147472
3 ^3A2 -106.6211811876
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 550.498 91.606
Date and time (Linux) : Wed Oct 9 16:46:52 2019
Host name : nazare076.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 9 minutes 11 seconds
Total wall time used in DALTON: 1 minute 32 seconds
Date and time (Linux) : Wed Oct 9 16:46:52 2019
Host name : nazare076.cluster
Reference in New Issue Copy Permalink