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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 16:45:47 2019
Host name : nazare079.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 2.600
*******************************************************************
*********** 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 0.70121192 Isotope 1
3 : 0.00000000 0.00000000 -1.89878808 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 -1.8987880793
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.7012119207
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 : 1.375861 0.000000
Max interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr)
between atoms 2 and 1, "F " and "Li ".
Min YX interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F Li 1.375861
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 9.699336 0.000000 1.000000 0.000000
IC 9.699336 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 52104.50 MHz ( 1.738019 cm-1)
@ Nuclear repulsion energy : 10.384615384615 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 0.61454305 1.56201252 5.21031294
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: 0.04 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-26.383190 -2.527513 -1.585486 -0.706308 -0.180876
-0.105827
Huckel EWMO eigenvalues for symmetry : 2
-0.737886 -0.122114
Huckel EWMO eigenvalues for symmetry : 3
-0.737886 -0.122114
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 16:45:47 2019
Host name : nazare079.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 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 -106.836305583 1.49D+00 -1.07D+02 4 1 1 0
Virial theorem: -V/T = 1.974686
@ MULPOP Li 0.70; F -0.70;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -106.905267201 7.24D-01 -6.90D-02 4 1 1 0
Virial theorem: -V/T = 2.009093
@ MULPOP Li 0.54; F -0.54;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -106.924201199 6.32D-02 -1.89D-02 4 1 1 0
Virial theorem: -V/T = 1.997577
@ MULPOP Li 0.61; F -0.61;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -106.924932299 1.69D-02 -7.31D-04 4 1 1 0
Virial theorem: -V/T = 1.997490
@ MULPOP Li 0.62; F -0.62;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -106.925001340 3.26D-03 -6.90D-05 4 1 1 0
Virial theorem: -V/T = 1.997479
@ MULPOP Li 0.62; F -0.62;
-----------------------------------------------------------------------------
@ 6 -106.925004083 5.87D-04 -2.74D-06 4 1 1 0
Virial theorem: -V/T = 1.997487
@ MULPOP Li 0.62; F -0.62;
-----------------------------------------------------------------------------
@ 7 -106.925004150 1.38D-04 -6.69D-08 4 1 1 0
Virial theorem: -V/T = 1.997492
@ MULPOP Li 0.62; F -0.62;
-----------------------------------------------------------------------------
@ 8 -106.925004152 1.74D-05 -2.06D-09 4 1 1 0
Virial theorem: -V/T = 1.997490
@ MULPOP Li 0.62; F -0.62;
-----------------------------------------------------------------------------
@ 9 -106.925004152 1.84D-06 -3.77D-11 4 1 1 0
Virial theorem: -V/T = 1.997491
@ MULPOP Li 0.62; F -0.62;
-----------------------------------------------------------------------------
@ 10 -106.925004152 2.40D-07 -2.42D-13 4 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -106.925004151978 2.40D-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 -26.12510037 -2.42848000 -1.39905480 -0.51336839 0.00251926
0.08527049 0.15624306 0.30690603 0.37118786 0.52703921
0.77795675 1.73174637 2.44139947 4.12061542 4.13821333
8.39117438
2 B1 -0.49054571 0.05182794 0.20568430 0.44742688 1.82182445
4.12475990
3 B2 -0.49054571 0.05182794 0.20568430 0.44742688 1.82182445
4.12475990
4 A2 0.37118786 4.13821333
E(LUMO) : 0.00251926 au (symmetry 1)
- E(HOMO) : -0.49054571 au (symmetry 2)
------------------------------------------
gap : 0.49306497 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.029 0.007
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -106.925004151978
@ Nuclear repulsion: 10.384615384615
@ Electronic energy: -117.309619536594
@ Final gradient norm: 0.000000240052
Date and time (Linux) : Wed Oct 9 16:45:47 2019
Host name : nazare079.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :s 0.0005 0.9982 -0.1284 -0.1737 0.1499 -0.1474 -0.3910
2 Li :s 0.0013 0.0160 0.0072 -0.0122 0.0798 -0.1628 -1.2158
3 Li :s -0.0002 -0.0033 -0.0001 -0.0559 -0.8994 0.4904 1.5498
4 Li :pz 0.0008 -0.0053 0.0400 0.0518 0.1625 -0.4566 0.7008
5 Li :pz -0.0002 0.0024 -0.0061 -0.0514 0.4441 1.0815 -0.3170
6 Li :dxx -0.0002 -0.0036 0.0024 0.0262 0.0064 0.0790 -0.0671
7 Li :dyy -0.0002 -0.0036 0.0024 0.0262 0.0064 0.0790 -0.0671
8 Li :dzz 0.0001 -0.0040 0.0109 -0.0016 -0.0221 -0.0474 -0.1861
9 F :s 1.0006 -0.0011 -0.0106 -0.0074 -0.0026 -0.0124 0.0059
10 F :s 0.0039 0.0472 0.9394 -0.0911 0.0216 -0.1175 -0.0166
11 F :s -0.0023 -0.0058 0.0365 0.0395 0.0356 0.1083 -0.0507
12 F :pz -0.0005 -0.0292 -0.0475 -0.9368 -0.0114 -0.0370 -0.0469
13 F :pz 0.0005 0.0090 -0.0165 -0.0779 -0.0143 -0.0798 0.0628
Orbital 8 9 10 11 12 13 14
1 Li :s 0.3057 -0.0000 0.4043 -1.2489 0.5440 0.7126 0.1307
2 Li :s 0.7898 -0.0000 0.9809 -4.6963 0.9986 1.6522 0.3158
3 Li :s -0.7608 -0.0000 -0.4863 -0.1842 -0.1921 -0.2783 0.0423
4 Li :pz 0.7817 -0.0000 1.3746 -0.3816 0.0310 1.1122 0.0328
5 Li :pz -0.4714 0.0000 -0.4313 0.1831 -0.1217 -0.3078 -0.0257
6 Li :dxx 0.2638 -0.4998 -0.2748 1.2243 -0.1198 -0.3244 -0.0866
7 Li :dyy 0.2638 0.4998 -0.2748 1.2243 -0.1198 -0.3244 -0.0866
8 Li :dzz -0.2947 0.0000 0.7169 1.1535 -0.3430 0.1396 -0.1046
9 F :s -0.0022 -0.0000 0.0751 -0.0217 -0.0024 0.7571 0.0136
10 F :s -0.1419 -0.0000 -0.1171 0.0287 -0.0116 3.0671 0.0712
11 F :s -0.0547 0.0000 -1.3974 0.4008 0.0656 -4.9057 -0.0679
12 F :pz 0.1825 -0.0000 -0.0643 -0.0704 -1.3906 -0.0509 -0.0544
13 F :pz 0.1216 0.0000 0.1280 -0.4305 1.8921 0.2761 0.1017
14 F :dxx 0.0025 -0.0038 0.0287 -0.0067 -0.0069 0.1519 0.2855
15 F :dyy 0.0025 0.0038 0.0287 -0.0067 -0.0069 0.1519 0.2855
16 F :dzz -0.0026 0.0000 0.0231 -0.0041 0.0065 0.1535 -0.5835
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 Li :px -0.1476 0.0667 1.2295 0.5528 -0.4465 0.0962
2 Li :px 0.0201 -1.0341 -0.7510 -0.1834 0.1146 -0.0458
3 Li :dxz -0.0604 0.1004 -0.2985 1.1139 -0.4465 0.0633
4 F :px -0.9025 0.1005 -0.1690 -0.2968 -1.4004 0.0593
5 F :px -0.0429 -0.0031 -0.0322 -0.3656 2.0078 -0.1096
6 F :dxz 0.0106 -0.0004 -0.0042 -0.0014 0.0194 1.0017
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 Li :py -0.1476 0.0667 1.2295 0.5528 -0.4465 0.0962
2 Li :py 0.0201 -1.0341 -0.7510 -0.1834 0.1146 -0.0458
3 Li :dyz -0.0604 0.1004 -0.2985 1.1139 -0.4465 0.0633
4 F :py -0.9025 0.1005 -0.1690 -0.2968 -1.4004 0.0593
5 F :py -0.0429 -0.0031 -0.0322 -0.3656 2.0078 -0.1096
6 F :dyz 0.0106 -0.0004 -0.0042 -0.0014 0.0194 1.0017
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2
1 Li :dxy -0.9996 -0.0515
2 F :dxy -0.0077 1.0009
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 16:45:47 2019
Host name : nazare079.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.1251
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -2.4285
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 : -107.1325200534690794
Iter. 1: Coupled cluster CC2 energy : -107.1322959175851111
Iter. 2: Coupled cluster CC2 energy : -107.1351687482392663
Iter. 3: Coupled cluster CC2 energy : -107.1362486066425248
Iter. 4: Coupled cluster CC2 energy : -107.1362766758145852
Iter. 5: Coupled cluster CC2 energy : -107.1362683996103300
Iter. 6: Coupled cluster CC2 energy : -107.1362773880595398
Iter. 7: Coupled cluster CC2 energy : -107.1362801178719621
Iter. 8: Coupled cluster CC2 energy : -107.1362789947065579
Iter. 9: Coupled cluster CC2 energy : -107.1362788992965847
Iter. 10: Coupled cluster CC2 energy : -107.1362789424748598
Iter. 11: Coupled cluster CC2 energy : -107.1362788632189336
Iter. 12: Coupled cluster CC2 energy : -107.1362788333413079
Iter. 13: Coupled cluster CC2 energy : -107.1362788498527863
Iter. 14: Coupled cluster CC2 energy : -107.1362788499492353
CC2 energy converged to within 0.10D-07 is -107.136278849949
Final 2-norm of the CC vector function: 2.53545927D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9250041520
Total MP2 energy: -107.1325200535
Total CC2 energy: -107.1362788499
+--------------------------------------------+
! 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. 25
Start vector guessed from diagonal
... selected element no. 30
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2132311266 5.8023141110
2 0.2874500668 7.8219142100
3 0.2955336094 8.0418785917
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.923047723366025
@@ 1 2 -106.848828783109312
@@ 1 3 -106.840745240573426
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3205 %
Double Excitation Contribution : 7.6795 %
||T1||/||T2|| : 3.4672
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 | | 0.889190 |
| 1 1 | 2 2 | 14 | | -0.297643 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.083052 |
| 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | 0.075454 |
| 2 1 2 1 | 1 1 1 2 | 25 13 | 313 | -0.065214 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | 0.083171 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.091923 |
| 2 1 2 1 | 4 1 1 2 | 28 13 | 391 | 0.058293 |
| 3 1 3 1 | 1 1 1 2 | 30 13 | 448 | -0.065214 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | 0.083171 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.091923 |
| 3 1 3 1 | 4 1 1 2 | 33 13 | 541 | 0.058293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.192167
Printed all double excitations greater than 0.055424
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2718 %
Double Excitation Contribution : 6.7282 %
||T1||/||T2|| : 3.7233
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 | | -0.646238 |
| 2 2 | 2 1 | 26 | | 0.209143 |
| 3 3 | 1 1 | 30 | | 0.646238 |
| 3 3 | 2 1 | 31 | | -0.209143 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 25 25 | 325 | 0.053480 |
| 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | -0.076594 |
| 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | -0.073295 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | -0.062200 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | 0.062200 |
| 3 3 3 3 | 1 1 1 1 | 30 30 | 465 | -0.053480 |
| 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | 0.076594 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | 0.073295 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.193155
Printed all double excitations greater than 0.051877
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0099 %
Double Excitation Contribution : 7.9901 %
||T1||/||T2|| : 3.3934
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 | | 0.658220 |
| 3 3 | 1 1 | 30 | | 0.658220 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | 0.074456 |
| 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | 0.073590 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | 460 | -0.094937 |
| 3 2 3 2 | 2 1 1 1 | 31 25 | 490 | 0.063300 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | 0.063001 |
| 3 2 3 2 | 1 2 1 1 | 30 26 | 461 | 0.063300 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | 0.063001 |
| 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | 0.074456 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | 0.073590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.191844
Printed all double excitations greater than 0.056534
--------------------------
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. 25
Start vector guessed from diagonal
... selected element no. 30
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2123408525 5.7780885219
2 0.2807433593 7.6394154133
3 0.2855170348 7.7693137335
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.923937997409041
@@ 1 2 -106.855535490687103
@@ 1 3 -106.850761815109834
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8675 %
Double Excitation Contribution (+/-): 1.1688 % / 1.9637 %
||T1||/||T2|| : 5.5609
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 | | 0.905990 |
| 1 1 | 2 2 | 14 | | -0.312345 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.040140 |
| 1 1 1 1 | 8 1 2 2 | 20 13 | (-) 203 | 0.038548 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | 0.037253 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | 0.042221 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | 0.042752 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.046761 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | 0.037253 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | 0.042221 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | 0.042752 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.046761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.196843
Printed all double excitations greater than 0.035398
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7463 %
Double Excitation Contribution (+/-): 0.9679 % / 1.2859 %
||T1||/||T2|| : 6.5856
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 | | 0.642987 |
| 2 2 | 2 1 | 26 | | -0.247517 |
| 3 3 | 1 1 | 30 | | 0.642987 |
| 3 3 | 2 1 | 31 | | -0.247517 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.034677 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | (+) 460 | -0.040960 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | 0.034677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.197733
Printed all double excitations greater than 0.030025
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5805 %
Double Excitation Contribution (+/-): 0.6831 % / 1.7364 %
||T1||/||T2|| : 6.3507
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 | | 0.654352 |
| 2 2 | 2 1 | 26 | | -0.227532 |
| 3 3 | 1 1 | 30 | | -0.654352 |
| 3 3 | 2 1 | 31 | | 0.227532 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.035967 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | (-) 460 | -0.046036 |
| 3 2 3 2 | 2 1 1 1 | 31 25 | (-) 490 | 0.033166 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | (-) 521 | 0.031814 |
| 3 2 3 2 | 1 2 1 1 | 30 26 | (-) 461 | 0.033166 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | (-) 462 | 0.031814 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | -0.035967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.197566
Printed all double excitations greater than 0.031109
*******************************************************************************
--------------------------
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 0.2176509576 5.9225838301
2 0.2844201520 7.7394660336
3 0.3084055542 8.3921420289
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.918627892380670
@@ 2 2 -106.851858697931121
@@ 2 3 -106.827873295709722
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9226 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3994 %
Double Excitation Contribution : 7.6006 %
||T1||/||T2|| : 3.4867
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 | | 0.888722 |
| 1 2 | 2 1 | 12 | | -0.301225 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.076593 |
| 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | 0.097073 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | 0.099787 |
| 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.060553 |
| 2 1 1 1 | 5 4 2 2 | 10 16 | 370 | -0.063688 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | -0.067746 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | 0.081204 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | 0.086983 |
| 4 1 3 1 | 2 3 1 2 | 24 15 | 360 | 0.063308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.192249
Printed all double excitations greater than 0.055138
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5168 %
Double Excitation Contribution : 7.4832 %
||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 1 | 1 2 | 6 | | 0.911347 |
| 2 1 | 2 2 | 7 | | -0.292225 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.072848 |
| 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.081651 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.095054 |
| 2 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.059441 |
| 2 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.066146 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.078903 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.093330 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.080822 |
| 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | 0.076485 |
| 1 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.059425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.192371
Printed all double excitations greater than 0.054711
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0255 %
Double Excitation Contribution : 6.9745 %
||T1||/||T2|| : 3.6521
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 | | 0.263902 |
| 1 2 | 2 1 | 12 | | 0.883393 |
| 1 2 | 3 1 | 13 | | 0.236396 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 2 2 | 6 17 | 390 | -0.060862 |
| 2 1 1 1 | 5 5 2 2 | 10 17 | 394 | 0.063184 |
| 1 1 2 1 | 5 5 1 2 | 15 17 | 399 | -0.071109 |
| 1 1 2 1 | 6 5 1 2 | 16 17 | 400 | 0.079177 |
| 1 1 2 1 | 7 5 1 2 | 17 17 | 401 | 0.099266 |
| 1 1 2 1 | 8 5 1 2 | 18 17 | 402 | 0.061025 |
| 1 1 2 1 | 10 5 1 2 | 20 17 | 404 | -0.059594 |
| 1 1 2 1 | 11 5 1 2 | 21 17 | 405 | 0.067772 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | 406 | 0.083552 |
| 4 1 3 1 | 1 5 1 2 | 23 17 | 407 | 0.055309 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.192899
Printed all double excitations greater than 0.052819
*******************************************************************************
--------------------------
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 0.2170661891 5.9066714717
2 0.2831837715 7.7058224094
3 0.3049596232 8.2983734756
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.919212660810047
@@ 2 2 -106.853095078408529
@@ 2 3 -106.831319226742778
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9067 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3074 %
Double Excitation Contribution (+/-): 0.8412 % / 1.8514 %
||T1||/||T2|| : 6.0115
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 | | 0.904947 |
| 1 2 | 2 1 | 12 | | -0.325190 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | (-) 365 | 0.034741 |
| 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | -0.044554 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | -0.050364 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | (-) 356 | 0.034358 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (+) 371 | 0.036047 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | -0.041258 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | 0.040857 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | -0.044245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.197289
Printed all double excitations greater than 0.032818
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1104 %
Double Excitation Contribution (+/-): 1.0181 % / 1.8715 %
||T1||/||T2|| : 5.7972
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 | | 0.927100 |
| 2 1 | 2 2 | 7 | | -0.314192 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | -0.040027 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | 0.043866 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.047864 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | 0.036967 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | -0.040041 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.043317 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.047363 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | 0.040774 |
| 1 1 2 1 | 12 8 1 1 | 22 8 | (-) 190 | -0.039054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.197089
Printed all double excitations greater than 0.033997
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2984 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4907 %
Double Excitation Contribution (+/-): 0.7763 % / 1.7330 %
||T1||/||T2|| : 6.2331
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 | | 0.288222 |
| 1 2 | 2 1 | 12 | | 0.889014 |
| 1 2 | 3 1 | 13 | | 0.252188 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 10 17 | (-) 394 | -0.031684 |
| 1 1 2 1 | 5 5 1 2 | 15 17 | (-) 399 | 0.032879 |
| 1 1 2 1 | 6 5 1 2 | 16 17 | (-) 400 | -0.039374 |
| 1 1 2 1 | 7 5 1 2 | 17 17 | (-) 401 | -0.046356 |
| 1 1 2 1 | 11 5 1 2 | 21 17 | (-) 405 | -0.033808 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | (+) 406 | 0.037003 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | (-) 406 | -0.041811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.197475
Printed all double excitations greater than 0.031682
*******************************************************************************
--------------------------
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 0.2176509576 5.9225838301
2 0.2844201520 7.7394660336
3 0.3084055542 8.3921420289
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.918627892380670
@@ 3 2 -106.851858697931121
@@ 3 3 -106.827873295709722
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9226 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3994 %
Double Excitation Contribution : 7.6006 %
||T1||/||T2|| : 3.4867
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 | | 0.888722 |
| 1 3 | 2 1 | 14 | | -0.301225 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 7 1 2 | 1 19 | 433 | -0.063688 |
| 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | 0.081204 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | 0.086983 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.076593 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | 0.097073 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | 0.099787 |
| 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.060553 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | -0.067746 |
| 1 1 3 1 | 8 6 1 2 | 20 18 | 428 | 0.063308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.192249
Printed all double excitations greater than 0.055138
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5168 %
Double Excitation Contribution : 7.4832 %
||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 | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.911347 |
| 3 1 | 2 2 | 7 | | -0.292225 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.066146 |
| 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.078903 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.093330 |
| 3 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.059425 |
| 3 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.072848 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.081651 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.095054 |
| 4 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.059441 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.080822 |
| 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | 0.076485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.192371
Printed all double excitations greater than 0.054711
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0255 %
Double Excitation Contribution : 6.9745 %
||T1||/||T2|| : 3.6521
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 | | 0.263902 |
| 1 3 | 2 1 | 14 | | 0.883393 |
| 1 3 | 3 1 | 15 | | 0.236396 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 8 1 2 | 2 20 | 458 | -0.060862 |
| 3 1 1 1 | 1 8 2 2 | 6 20 | 462 | 0.063184 |
| 4 1 2 1 | 1 8 1 2 | 11 20 | 467 | -0.059594 |
| 4 1 2 1 | 2 8 1 2 | 12 20 | 468 | 0.067772 |
| 1 1 3 1 | 1 8 1 2 | 13 20 | 469 | 0.083552 |
| 1 1 3 1 | 2 8 1 2 | 14 20 | 470 | 0.055309 |
| 1 1 3 1 | 4 8 1 2 | 16 20 | 472 | -0.071109 |
| 1 1 3 1 | 5 8 1 2 | 17 20 | 473 | 0.079177 |
| 1 1 3 1 | 6 8 1 2 | 18 20 | 474 | 0.099266 |
| 1 1 3 1 | 7 8 1 2 | 19 20 | 475 | 0.061025 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.192899
Printed all double excitations greater than 0.052819
*******************************************************************************
--------------------------
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 0.2170661891 5.9066714717
2 0.2831837715 7.7058224094
3 0.3049596232 8.2983734756
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.919212660810047
@@ 3 2 -106.853095078408529
@@ 3 3 -106.831319226742778
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9067 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3074 %
Double Excitation Contribution (+/-): 0.8412 % / 1.8514 %
||T1||/||T2|| : 6.0115
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 | | 0.904947 |
| 1 3 | 2 1 | 14 | | -0.325190 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | -0.041258 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | -0.044245 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | (-) 438 | 0.034741 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | -0.044554 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | -0.050364 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | (-) 424 | 0.034358 |
| 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | -0.040857 |
| 2 1 3 2 | 4 8 1 1 | 13 18 | (+) 1067 | -0.036047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.197289
Printed all double excitations greater than 0.032818
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1104 %
Double Excitation Contribution (+/-): 1.0181 % / 1.8715 %
||T1||/||T2|| : 5.7972
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 | | 0.927100 |
| 3 1 | 2 2 | 7 | | -0.314192 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | -0.040041 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.047363 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | -0.040027 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.043866 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.047864 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | 0.040774 |
| 1 1 3 1 | 10 8 1 1 | 22 8 | (-) 190 | -0.039054 |
| 3 2 2 1 | 1 3 1 2 | 5 8 | (+) 919 | -0.036967 |
| 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | -0.043317 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.197089
Printed all double excitations greater than 0.033997
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2984 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4907 %
Double Excitation Contribution (+/-): 0.7763 % / 1.7330 %
||T1||/||T2|| : 6.2331
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 | | 0.288222 |
| 1 3 | 2 1 | 14 | | 0.889014 |
| 1 3 | 3 1 | 15 | | 0.252188 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 8 2 2 | 6 20 | (-) 462 | -0.031684 |
| 4 1 2 1 | 2 8 1 2 | 12 20 | (-) 468 | -0.033808 |
| 1 1 3 1 | 1 8 1 2 | 13 20 | (-) 469 | -0.041811 |
| 1 1 3 1 | 4 8 1 2 | 16 20 | (-) 472 | 0.032879 |
| 1 1 3 1 | 5 8 1 2 | 17 20 | (-) 473 | -0.039374 |
| 1 1 3 1 | 6 8 1 2 | 18 20 | (-) 474 | -0.046356 |
| 2 1 3 2 | 1 10 1 1 | 10 20 | (+) 1092 | -0.037003 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.197475
Printed all double excitations greater than 0.031682
*******************************************************************************
--------------------------
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. 5
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 6
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2874509210 7.8219374524
2 0.2889441427 7.8625700833
3 0.3896840446 10.6038422568
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.848827928966926
@@ 4 2 -106.847334707211289
@@ 4 3 -106.746594805396938
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6366 %
Double Excitation Contribution : 7.3634 %
||T1||/||T2|| : 3.5469
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 | | 0.644041 |
| 2 3 | 2 1 | 11 | | -0.208431 |
| 3 2 | 1 1 | 5 | | 0.644028 |
| 3 2 | 2 1 | 6 | | -0.208426 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 3 12 1 1 | 7 12 | 737 | -0.055962 |
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | 0.063501 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.071612 |
| 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | 0.056242 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.063429 |
| 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | 0.056243 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.063430 |
| 2 1 3 1 | 5 12 1 2 | 14 24 | 912 | -0.055964 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.063502 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.071613 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.192496
Printed all double excitations greater than 0.054271
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9608 %
Double Excitation Contribution : 7.0392 %
||T1||/||T2|| : 3.6340
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 | | -0.645662 |
| 2 3 | 2 1 | 11 | | 0.207015 |
| 3 2 | 1 1 | 5 | | 0.645724 |
| 3 2 | 2 1 | 6 | | -0.207035 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | 0.061968 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.071393 |
| 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | 0.055963 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.063630 |
| 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | -0.055958 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | -0.063624 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | -0.061962 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | -0.071387 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.192832
Printed all double excitations greater than 0.053063
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8523 %
Double Excitation Contribution : 7.1477 %
||T1||/||T2|| : 3.6042
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 | | 0.206172 |
| 2 3 | 2 1 | 11 | | 0.645338 |
| 3 2 | 1 1 | 5 | | 0.206156 |
| 3 2 | 2 1 | 6 | | 0.645288 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 15 | 773 | 0.068010 |
| 3 1 2 1 | 1 3 1 2 | 5 15 | 777 | 0.061998 |
| 3 1 2 1 | 2 3 1 2 | 6 15 | 778 | 0.060482 |
| 2 1 3 1 | 5 2 1 2 | 14 14 | 772 | 0.067397 |
| 4 2 1 2 | 2 3 1 1 | 2 27 | 942 | 0.062002 |
| 4 2 1 2 | 1 3 2 1 | 3 27 | 943 | 0.060487 |
| 3 2 2 2 | 3 3 1 1 | 7 27 | 947 | 0.067401 |
| 3 2 2 2 | 4 3 1 1 | 8 27 | 948 | 0.068015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.192720
Printed all double excitations greater than 0.053470
*******************************************************************************
--------------------------
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. 5
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 6
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2855172645 7.7693199817
2 0.2883952181 7.8476330853
3 0.3874810729 10.5438963490
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.850761585491185
@@ 4 2 -106.847883631804336
@@ 4 3 -106.748797777042540
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5806 %
Double Excitation Contribution (+/-): 0.6831 % / 1.7364 %
||T1||/||T2|| : 6.3507
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 | | 0.654356 |
| 2 3 | 2 1 | 11 | | -0.227525 |
| 3 2 | 1 1 | 5 | | 0.654351 |
| 3 2 | 2 1 | 6 | | -0.227524 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.035967 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | -0.031819 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | -0.031819 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.035967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.197566
Printed all double excitations greater than 0.031109
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8476 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4314 %
Double Excitation Contribution (+/-): 0.7132 % / 1.8554 %
||T1||/||T2|| : 6.1588
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 | | 0.660174 |
| 2 3 | 2 1 | 11 | | -0.214227 |
| 3 2 | 1 1 | 5 | | -0.660124 |
| 3 2 | 2 1 | 6 | | 0.214211 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | 0.032318 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.036705 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | 0.032269 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | -0.032271 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | -0.032320 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.036708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.197415
Printed all double excitations greater than 0.032054
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5439 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5099 %
Double Excitation Contribution (+/-): 0.7400 % / 1.7501 %
||T1||/||T2|| : 6.2577
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 | | 0.226395 |
| 2 3 | 2 1 | 11 | | 0.653667 |
| 3 2 | 1 1 | 5 | | 0.226382 |
| 3 2 | 2 1 | 6 | | 0.653646 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 15 | (-) 773 | -0.033812 |
| 3 2 2 2 | 4 3 1 1 | 8 27 | (-) 948 | -0.033812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.197494
Printed all double excitations greater than 0.031560
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 : -107.1362788499492353
Iter. 1: Coupled cluster CCSD energy : -107.1293847258517502
Iter. 2: Coupled cluster CCSD energy : -107.1315173114717823
Iter. 3: Coupled cluster CCSD energy : -107.1327461951602373
Iter. 4: Coupled cluster CCSD energy : -107.1326658963962473
Iter. 5: Coupled cluster CCSD energy : -107.1326381289638050
Iter. 6: Coupled cluster CCSD energy : -107.1326187145255062
Iter. 7: Coupled cluster CCSD energy : -107.1326101194255500
Iter. 8: Coupled cluster CCSD energy : -107.1326076385403638
Iter. 9: Coupled cluster CCSD energy : -107.1326078812437714
Iter. 10: Coupled cluster CCSD energy : -107.1326079307858663
Iter. 11: Coupled cluster CCSD energy : -107.1326079549703252
Iter. 12: Coupled cluster CCSD energy : -107.1326079515832816
CCSD energy converged to within 0.10D-07 is -107.132607951583
Final 2-norm of the CC vector function: 8.48139957D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9250041520
Total RSTAR energy: -107.1362788499
Total CCSD energy: -107.1326079516
+--------------------------------------------+
! 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 0.2530935210 6.8870250421
2 0.3137293181 8.5370090121
3 0.3320971710 9.0368237139
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.879514430540610
@@ 1 2 -106.818878633506230
@@ 1 3 -106.800510780628215
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4965 %
Double Excitation Contribution : 4.5035 %
||T1||/||T2|| : 4.6049
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 | | 0.883524 |
| 1 1 | 2 2 | 14 | | -0.348872 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.053899 |
| 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | 0.068887 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | 0.052014 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.066896 |
| 2 1 2 1 | 4 1 1 2 | 28 13 | 391 | 0.050085 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | 0.052014 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.066896 |
| 3 1 3 1 | 4 1 1 2 | 33 13 | 541 | 0.050085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.195445
Printed all double excitations greater than 0.042443
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4841 %
Double Excitation Contribution : 4.5159 %
||T1||/||T2|| : 4.5982
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 | | -0.634233 |
| 2 2 | 2 1 | 26 | | 0.256590 |
| 3 3 | 1 1 | 30 | | 0.634233 |
| 3 3 | 2 1 | 31 | | -0.256590 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | -0.058566 |
| 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | -0.064778 |
| 2 2 2 2 | 4 1 1 1 | 28 25 | 403 | -0.043642 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | -0.043431 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | 0.043431 |
| 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | 0.058566 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | 0.064778 |
| 3 3 3 3 | 4 1 1 1 | 33 30 | 558 | 0.043642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.195432
Printed all double excitations greater than 0.042502
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0368 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3177 %
Double Excitation Contribution : 4.6823 %
||T1||/||T2|| : 4.5119
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 14 | | 0.285499 |
| 2 2 | 1 1 | 25 | | 0.636225 |
| 3 3 | 1 1 | 30 | | 0.636225 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | 0.051554 |
| 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | 0.060349 |
| 2 2 2 2 | 4 1 1 1 | 28 25 | 403 | 0.043525 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | 460 | -0.051883 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | 0.046092 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | 0.046092 |
| 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | 0.051554 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | 0.060349 |
| 3 3 3 3 | 4 1 1 1 | 33 30 | 558 | 0.043525 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.195262
Printed all double excitations greater than 0.043277
--------------------------
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 0.2511211264 6.8333534534
2 0.3029895448 8.2447649156
3 0.3098877323 8.4324741459
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.881486825196447
@@ 1 2 -106.829618406768645
@@ 1 3 -106.822720219269414
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3717 %
Double Excitation Contribution (+/-): 0.5007 % / 1.1275 %
||T1||/||T2|| : 7.7727
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 | | 0.887218 |
| 1 1 | 2 2 | 14 | | -0.363838 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 2 2 | 20 13 | (-) 203 | 0.034477 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | 0.026231 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | 0.027692 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.033697 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | 0.026231 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | 0.027692 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.033697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.198365
Printed all double excitations greater than 0.025521
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7153 %
Double Excitation Contribution (+/-): 0.4984 % / 0.7863 %
||T1||/||T2|| : 8.7657
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 | | 0.616819 |
| 2 2 | 2 1 | 26 | | -0.298360 |
| 3 3 | 1 1 | 30 | | 0.616819 |
| 3 3 | 2 1 | 31 | | -0.298360 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.025943 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | 0.025943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.198711
Printed all double excitations greater than 0.022669
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6040 %
Double Excitation Contribution (+/-): 0.2969 % / 1.0991 %
||T1||/||T2|| : 8.4044
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 | | 0.633780 |
| 2 2 | 2 1 | 26 | | -0.278116 |
| 3 3 | 1 1 | 30 | | -0.633780 |
| 3 3 | 2 1 | 31 | | 0.278116 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.027315 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | (-) 460 | -0.026402 |
| 3 2 3 2 | 2 1 1 1 | 31 25 | (-) 490 | 0.023813 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | (-) 521 | 0.025510 |
| 3 2 3 2 | 1 2 1 1 | 30 26 | (-) 461 | 0.023813 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | (-) 462 | 0.025510 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | -0.027315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.198599
Printed all double excitations greater than 0.023630
*******************************************************************************
--------------------------
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 0.2482599088 6.7554957624
2 0.3200818857 8.7098711711
3 0.3360695389 9.1449173448
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.884348042777674
@@ 2 2 -106.812526065857753
@@ 2 3 -106.796538412663679
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7555 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2238 %
Double Excitation Contribution : 4.7762 %
||T1||/||T2|| : 4.4651
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 | | 0.886051 |
| 1 2 | 2 1 | 12 | | -0.340850 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.046477 |
| 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | 0.067087 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | 0.084532 |
| 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.061644 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | 0.052809 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | 0.065954 |
| 1 1 2 1 | 3 4 1 2 | 13 16 | 373 | 0.047386 |
| 4 1 3 1 | 2 3 1 2 | 24 15 | 360 | 0.050759 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.195165
Printed all double excitations greater than 0.043709
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5208 %
Double Excitation Contribution : 4.4792 %
||T1||/||T2|| : 4.6179
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 | | 0.892695 |
| 2 1 | 2 2 | 7 | | -0.372823 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.052980 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.069090 |
| 2 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.050538 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.049825 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.066651 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.051659 |
| 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | 0.068183 |
| 1 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.049864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.195469
Printed all double excitations greater than 0.042328
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4853 %
Double Excitation Contribution : 4.5147 %
||T1||/||T2|| : 4.5989
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 | | 0.297377 |
| 1 2 | 2 1 | 12 | | 0.868047 |
| 1 2 | 3 1 | 13 | | 0.287302 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 10 17 | 394 | 0.050234 |
| 1 1 2 1 | 5 5 1 2 | 15 17 | 399 | -0.044540 |
| 1 1 2 1 | 6 5 1 2 | 16 17 | 400 | 0.058309 |
| 1 1 2 1 | 7 5 1 2 | 17 17 | 401 | 0.082637 |
| 1 1 2 1 | 8 5 1 2 | 18 17 | 402 | 0.061473 |
| 1 1 2 1 | 11 5 1 2 | 21 17 | 405 | 0.045256 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | 406 | 0.062195 |
| 4 1 3 1 | 1 5 1 2 | 23 17 | 407 | 0.047378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.195433
Printed all double excitations greater than 0.042496
*******************************************************************************
--------------------------
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 0.2455033945 6.6804871937
2 0.3175380308 8.6406493585
3 0.3316286192 9.0240737714
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.887104557041397
@@ 2 2 -106.815069920740882
@@ 2 3 -106.800979332408104
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4637 %
Double Excitation Contribution (+/-): 0.3746 % / 1.1617 %
||T1||/||T2|| : 8.0056
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 | | 0.887336 |
| 1 2 | 2 1 | 12 | | -0.371982 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | -0.031353 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | -0.041404 |
| 2 1 1 1 | 3 4 2 2 | 8 16 | (-) 368 | -0.030659 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | -0.026791 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | 0.027353 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | -0.033278 |
| 4 1 3 1 | 2 3 1 2 | 24 15 | (-) 360 | -0.025483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.198458
Printed all double excitations greater than 0.024790
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4784 %
Double Excitation Contribution (+/-): 0.4357 % / 1.0859 %
||T1||/||T2|| : 8.0449
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 | | 0.894562 |
| 2 1 | 2 2 | 7 | | -0.397746 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | 0.026412 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.033803 |
| 2 1 1 1 | 1 9 2 1 | 6 9 | (-) 198 | -0.025062 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | -0.025124 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.027870 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.033551 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | 0.025643 |
| 1 1 2 1 | 12 8 1 1 | 22 8 | (-) 190 | -0.034371 |
| 1 1 2 1 | 1 9 1 1 | 11 9 | (-) 203 | -0.025015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.198473
Printed all double excitations greater than 0.024671
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0241 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5464 %
Double Excitation Contribution (+/-): 0.3485 % / 1.1051 %
||T1||/||T2|| : 8.2338
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 | | 0.334499 |
| 1 2 | 2 1 | 12 | | 0.857644 |
| 1 2 | 3 1 | 13 | | 0.302939 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 10 17 | (-) 394 | -0.024875 |
| 1 1 2 1 | 6 5 1 2 | 16 17 | (-) 400 | -0.028462 |
| 1 1 2 1 | 7 5 1 2 | 17 17 | (-) 401 | -0.038163 |
| 1 1 2 1 | 8 5 1 2 | 18 17 | (-) 402 | -0.030012 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | (+) 406 | 0.024173 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | (-) 406 | -0.031084 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.198541
Printed all double excitations greater than 0.024113
*******************************************************************************
--------------------------
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 0.2482599088 6.7554957624
2 0.3200818857 8.7098711711
3 0.3360695389 9.1449173448
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.884348042777674
@@ 3 2 -106.812526065857753
@@ 3 3 -106.796538412663679
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7555 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2238 %
Double Excitation Contribution : 4.7762 %
||T1||/||T2|| : 4.4651
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 | | 0.886051 |
| 1 3 | 2 1 | 14 | | -0.340850 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | 0.052809 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | 0.065954 |
| 3 1 1 1 | 4 7 1 2 | 4 19 | 436 | 0.047386 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.046477 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | 0.067087 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | 0.084532 |
| 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.061644 |
| 1 1 3 1 | 8 6 1 2 | 20 18 | 428 | 0.050759 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.195165
Printed all double excitations greater than 0.043709
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5208 %
Double Excitation Contribution : 4.4792 %
||T1||/||T2|| : 4.6179
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 | | 0.892695 |
| 3 1 | 2 2 | 7 | | -0.372823 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.049825 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.066651 |
| 3 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.049864 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.052980 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.069090 |
| 4 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.050538 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.051659 |
| 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | 0.068183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.195469
Printed all double excitations greater than 0.042328
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4853 %
Double Excitation Contribution : 4.5147 %
||T1||/||T2|| : 4.5989
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 | | 0.297377 |
| 1 3 | 2 1 | 14 | | 0.868047 |
| 1 3 | 3 1 | 15 | | 0.287302 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 8 2 2 | 6 20 | 462 | 0.050234 |
| 4 1 2 1 | 2 8 1 2 | 12 20 | 468 | 0.045256 |
| 1 1 3 1 | 1 8 1 2 | 13 20 | 469 | 0.062195 |
| 1 1 3 1 | 2 8 1 2 | 14 20 | 470 | 0.047378 |
| 1 1 3 1 | 4 8 1 2 | 16 20 | 472 | -0.044540 |
| 1 1 3 1 | 5 8 1 2 | 17 20 | 473 | 0.058309 |
| 1 1 3 1 | 6 8 1 2 | 18 20 | 474 | 0.082637 |
| 1 1 3 1 | 7 8 1 2 | 19 20 | 475 | 0.061473 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.195433
Printed all double excitations greater than 0.042496
*******************************************************************************
--------------------------
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 0.2455033945 6.6804871937
2 0.3175380308 8.6406493585
3 0.3316286192 9.0240737714
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.887104557041411
@@ 3 2 -106.815069920740882
@@ 3 3 -106.800979332408104
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4637 %
Double Excitation Contribution (+/-): 0.3746 % / 1.1617 %
||T1||/||T2|| : 8.0056
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 | | 0.887336 |
| 1 3 | 2 1 | 14 | | -0.371982 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | -0.026791 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | -0.033278 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | -0.031353 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | -0.041404 |
| 3 1 1 1 | 4 7 2 2 | 9 19 | (-) 441 | -0.030659 |
| 1 1 3 1 | 8 6 1 2 | 20 18 | (-) 428 | -0.025483 |
| 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | -0.027353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.198458
Printed all double excitations greater than 0.024790
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4784 %
Double Excitation Contribution (+/-): 0.4357 % / 1.0859 %
||T1||/||T2|| : 8.0449
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 | | 0.894562 |
| 3 1 | 2 2 | 7 | | -0.397746 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | -0.025124 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.033551 |
| 3 1 1 1 | 1 9 2 1 | 6 9 | (-) 198 | -0.025015 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.026412 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.033803 |
| 4 1 2 1 | 1 9 1 1 | 11 9 | (-) 203 | -0.025062 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | 0.025643 |
| 1 1 3 1 | 10 8 1 1 | 22 8 | (-) 190 | -0.034371 |
| 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | -0.027870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.198473
Printed all double excitations greater than 0.024671
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0241 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5464 %
Double Excitation Contribution (+/-): 0.3485 % / 1.1051 %
||T1||/||T2|| : 8.2338
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 | | 0.334499 |
| 1 3 | 2 1 | 14 | | 0.857644 |
| 1 3 | 3 1 | 15 | | 0.302939 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 8 2 2 | 6 20 | (-) 462 | -0.024875 |
| 1 1 3 1 | 1 8 1 2 | 13 20 | (-) 469 | -0.031084 |
| 1 1 3 1 | 5 8 1 2 | 17 20 | (-) 473 | -0.028462 |
| 1 1 3 1 | 6 8 1 2 | 18 20 | (-) 474 | -0.038163 |
| 1 1 3 1 | 7 8 1 2 | 19 20 | (-) 475 | -0.030012 |
| 2 1 3 2 | 1 10 1 1 | 10 20 | (+) 1092 | -0.024173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.198541
Printed all double excitations greater than 0.024113
*******************************************************************************
--------------------------
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 0.3137294187 8.5370117489
2 0.3151526458 8.5757397299
3 0.4162007607 11.3253988080
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.818878532932743
@@ 4 2 -106.817455305775553
@@ 4 3 -106.716407190879679
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1719 %
Double Excitation Contribution : 4.8281 %
||T1||/||T2|| : 4.4398
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 | | 0.633198 |
| 2 3 | 2 1 | 11 | | -0.256162 |
| 3 2 | 1 1 | 5 | | 0.633199 |
| 3 2 | 2 1 | 6 | | -0.256162 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | 0.045856 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.059725 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.048310 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.048310 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.045856 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.059724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.195112
Printed all double excitations greater than 0.043946
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5757 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4569 %
Double Excitation Contribution : 4.5431 %
||T1||/||T2|| : 4.5838
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 | | -0.634372 |
| 2 3 | 2 1 | 11 | | 0.255949 |
| 3 2 | 1 1 | 5 | | 0.634371 |
| 3 2 | 2 1 | 6 | | -0.255949 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | 0.043973 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.058938 |
| 2 1 3 1 | 1 12 1 1 | 10 12 | 740 | 0.043193 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.048108 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | -0.048108 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | -0.043973 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | -0.058938 |
| 4 2 1 2 | 1 1 2 1 | 3 25 | 915 | -0.043193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.195404
Printed all double excitations greater than 0.042629
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2550 %
Double Excitation Contribution : 4.7450 %
||T1||/||T2|| : 4.4805
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 | | 0.267765 |
| 2 3 | 2 1 | 11 | | 0.629864 |
| 3 2 | 1 1 | 5 | | 0.267759 |
| 3 2 | 2 1 | 6 | | 0.629850 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 15 | 773 | 0.059536 |
| 3 1 2 1 | 1 3 1 2 | 5 15 | 777 | 0.044468 |
| 3 1 2 1 | 2 3 1 2 | 6 15 | 778 | 0.048550 |
| 2 1 3 1 | 5 2 1 2 | 14 14 | 772 | 0.050173 |
| 4 2 1 2 | 2 3 1 1 | 2 27 | 942 | 0.044469 |
| 4 2 1 2 | 1 3 2 1 | 3 27 | 943 | 0.048551 |
| 3 2 2 2 | 3 3 1 1 | 7 27 | 947 | 0.050174 |
| 3 2 2 2 | 4 3 1 1 | 8 27 | 948 | 0.059537 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.195197
Printed all double excitations greater than 0.043566
*******************************************************************************
--------------------------
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 0.3098827002 8.4323372149
2 0.3145038312 8.5580845871
3 0.4134177656 11.2496696592
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.822725251394488
@@ 4 2 -106.818104120353226
@@ 4 3 -106.719190185973162
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6039 %
Double Excitation Contribution (+/-): 0.2969 % / 1.0991 %
||T1||/||T2|| : 8.4042
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 | | 0.633779 |
| 2 3 | 2 1 | 11 | | -0.278113 |
| 3 2 | 1 1 | 5 | | 0.633779 |
| 3 2 | 2 1 | 6 | | -0.278113 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.029360 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.029360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.198599
Printed all double excitations greater than 0.023631
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5581 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5152 %
Double Excitation Contribution (+/-): 0.3110 % / 1.1738 %
||T1||/||T2|| : 8.1454
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 | | 0.643156 |
| 2 3 | 2 1 | 11 | | -0.262343 |
| 3 2 | 1 1 | 5 | | -0.643159 |
| 3 2 | 2 1 | 6 | | 0.262344 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.030235 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.030235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.198510
Printed all double excitations greater than 0.024371
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.2497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5206 %
Double Excitation Contribution (+/-): 0.3392 % / 1.1402 %
||T1||/||T2|| : 8.1604
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 | | 0.293404 |
| 2 3 | 2 1 | 11 | | 0.628362 |
| 3 2 | 1 1 | 5 | | 0.293404 |
| 3 2 | 2 1 | 6 | | 0.628363 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 15 | (-) 773 | -0.028885 |
| 3 2 2 2 | 4 3 1 1 | 8 27 | (-) 948 | -0.028885 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.198515
Printed all double excitations greater than 0.024326
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 : -107.1326079515832816
Iter. 1: Coupled cluster CC3 energy : -107.1363690966308440
Iter. 2: Coupled cluster CC3 energy : -107.1358948556899549
Iter. 3: Coupled cluster CC3 energy : -107.1359974415995282
Iter. 4: Coupled cluster CC3 energy : -107.1360330773782721
Iter. 5: Coupled cluster CC3 energy : -107.1360407663173220
Iter. 6: Coupled cluster CC3 energy : -107.1360401906524942
Iter. 7: Coupled cluster CC3 energy : -107.1360400523841605
Iter. 8: Coupled cluster CC3 energy : -107.1360400567008924
CC3 energy converged to within 0.10D-07 is -107.136040056701
Final 2-norm of the CC vector function: 5.02764058D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9250041520
Total RSTAR energy: -107.1326079516
Total CC3 energy: -107.1360400567
+--------------------------------------------+
! 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= 0.332097
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2499801468 6.8023058195
2 0.3148850504 8.5684580897
3 0.3305522909 8.9947853878
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.886059909899913
@@ 1 2 -106.821155006253917
@@ 1 3 -106.805487765850501
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0445 %
Double Excitation Contribution : 8.9555 %
||T1||/||T2|| : 3.1885
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 | | 0.865514 |
| 1 1 | 2 2 | 14 | | -0.330136 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.084509 |
| 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | 0.069975 |
| 2 1 2 1 | 1 1 1 2 | 25 13 | 313 | -0.072072 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | 0.093510 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.101881 |
| 3 1 3 1 | 1 1 1 2 | 30 13 | 448 | -0.072072 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | 0.093510 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.101881 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.190835
Printed all double excitations greater than 0.059851
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7025 %
Double Excitation Contribution : 7.2975 %
||T1||/||T2|| : 3.5642
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 | | -0.623561 |
| 2 2 | 2 1 | 26 | | 0.255803 |
| 3 3 | 1 1 | 30 | | 0.623561 |
| 3 3 | 2 1 | 31 | | -0.255803 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | -0.084317 |
| 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | -0.082675 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | -0.061483 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | 0.061483 |
| 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | 0.084317 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | 0.082675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.192564
Printed all double excitations greater than 0.054028
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9948 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2267 %
Double Excitation Contribution : 8.7733 %
||T1||/||T2|| : 3.2246
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 | | 0.639582 |
| 3 3 | 1 1 | 30 | | 0.639582 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | 0.080707 |
| 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | 0.081420 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | 460 | -0.097092 |
| 3 2 3 2 | 2 1 1 1 | 31 25 | 490 | 0.071776 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | 0.068212 |
| 3 2 3 2 | 1 2 1 1 | 30 26 | 461 | 0.071776 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | 0.068212 |
| 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | 0.080707 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | 0.081420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9346
Printed all single excitations greater than 0.191025
Printed all double excitations greater than 0.059239
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= 0.330552
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.249987 6.802485
2 0.314891 8.568634
3 0.330556 8.994889
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.805483940298345
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0510 %
Double Excitation Contribution : 8.9490 %
||T1||/||T2|| : 3.1897
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 | | 0.865548 |
| 1 1 | 2 2 | 14 | | -0.330140 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.084470 |
| 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | 0.069971 |
| 2 1 2 1 | 1 1 1 2 | 25 13 | 313 | -0.072025 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | 0.093463 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.101846 |
| 3 1 3 1 | 1 1 1 2 | 30 13 | 448 | -0.072025 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | 0.093463 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.101846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.190841
Printed all double excitations greater than 0.059830
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7060 %
Double Excitation Contribution : 7.2940 %
||T1||/||T2|| : 3.5651
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 | | -0.623584 |
| 2 2 | 2 1 | 26 | | 0.255779 |
| 3 3 | 1 1 | 30 | | 0.623584 |
| 3 3 | 2 1 | 31 | | -0.255779 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | -0.084290 |
| 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | -0.082669 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | -0.061463 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | 0.061463 |
| 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | 0.084290 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | 0.082669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.192568
Printed all double excitations greater than 0.054015
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9949 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2324 %
Double Excitation Contribution : 8.7676 %
||T1||/||T2|| : 3.2258
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 | | 0.639602 |
| 3 3 | 1 1 | 30 | | 0.639602 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | 0.080682 |
| 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | 0.081397 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | 460 | -0.097040 |
| 3 2 3 2 | 2 1 1 1 | 31 25 | 490 | 0.071746 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | 0.068189 |
| 3 2 3 2 | 1 2 1 1 | 30 26 | 461 | 0.071746 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | 0.068189 |
| 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | 0.080682 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | 0.081397 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9346
Printed all single excitations greater than 0.191031
Printed all double excitations greater than 0.059220
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= 0.314891
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.250043 6.804023
2 0.314901 8.568897
Converged root to diff. -0.000010 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.821138865577581
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1165 %
Double Excitation Contribution : 8.8835 %
||T1||/||T2|| : 3.2026
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 | | 0.865863 |
| 1 1 | 2 2 | 14 | | -0.330258 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.084115 |
| 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | 0.070008 |
| 2 1 2 1 | 1 1 1 2 | 25 13 | 313 | -0.071494 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | 0.092933 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.101478 |
| 3 1 3 1 | 1 1 1 2 | 30 13 | 448 | -0.071494 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | 0.092933 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.101478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.190910
Printed all double excitations greater than 0.059610
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5689 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7373 %
Double Excitation Contribution : 7.2627 %
||T1||/||T2|| : 3.5734
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 | | -0.623726 |
| 2 2 | 2 1 | 26 | | 0.255739 |
| 3 3 | 1 1 | 30 | | 0.623726 |
| 3 3 | 2 1 | 31 | | -0.255739 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | -0.084025 |
| 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | -0.082519 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | -0.061292 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | 0.061292 |
| 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | 0.084025 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | 0.082519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.192600
Printed all double excitations greater than 0.053899
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.250043
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.250299 6.810984
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.250299
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.250299 6.810987
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 -106.885740876191093
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3670 %
Double Excitation Contribution : 8.6330 %
||T1||/||T2|| : 3.2532
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 | | 0.866855 |
| 1 1 | 2 2 | 14 | | -0.331309 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.082722 |
| 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | 0.070122 |
| 2 1 2 1 | 1 1 1 2 | 25 13 | 313 | -0.069443 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | 0.090858 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.100020 |
| 3 1 3 1 | 1 1 1 2 | 30 13 | 448 | -0.069443 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | 0.090858 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.100020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.191172
Printed all double excitations greater than 0.058764
--------------------------
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= 0.309888
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2485780548 6.7641529564
2 0.3059589529 8.3255666201
3 0.3119623486 8.4889273277
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.887462001859774
@@ 1 2 -106.830081103790576
@@ 1 3 -106.824077708069467
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7642 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3533 %
Double Excitation Contribution (+/-): 1.3473 % / 2.2994 %
||T1||/||T2|| : 5.1402
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 | | 0.883127 |
| 1 1 | 2 2 | 14 | | -0.347708 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.040385 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | 0.043164 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | 0.047402 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | 0.045392 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.051761 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | 0.043164 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | 0.047402 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | 0.045392 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.051761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.196319
Printed all double excitations greater than 0.038193
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7549 %
Double Excitation Contribution (+/-): 1.0422 % / 1.2029 %
||T1||/||T2|| : 6.5986
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 | | 0.615693 |
| 2 2 | 2 1 | 26 | | -0.295231 |
| 3 3 | 1 1 | 30 | | 0.615693 |
| 3 3 | 2 1 | 31 | | -0.295231 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.034273 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | (+) 460 | -0.041510 |
| 3 2 3 2 | 2 1 1 1 | 31 25 | (+) 490 | 0.034507 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | (+) 521 | 0.030775 |
| 3 2 3 2 | 1 2 1 1 | 30 26 | (+) 461 | 0.034507 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | (+) 462 | 0.030775 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | 0.034273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.197742
Printed all double excitations greater than 0.029967
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5662 %
Double Excitation Contribution (+/-): 0.5404 % / 1.8934 %
||T1||/||T2|| : 6.3315
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 | | 0.630554 |
| 2 2 | 2 1 | 26 | | -0.276555 |
| 3 3 | 1 1 | 30 | | -0.630554 |
| 3 3 | 2 1 | 31 | | 0.276555 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.036039 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | (-) 460 | -0.045804 |
| 3 2 3 2 | 2 1 1 1 | 31 25 | (-) 490 | 0.038026 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | (-) 521 | 0.035342 |
| 3 2 3 2 | 1 2 1 1 | 30 26 | (-) 461 | 0.038026 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | (-) 462 | 0.035342 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | -0.036039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.197551
Printed all double excitations greater than 0.031201
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= 0.311962
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.248564 6.763765
2 0.305973 8.325949
3 0.311977 8.489318
Converged root to diff. -0.000014 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.824063343535400
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3491 %
Double Excitation Contribution (+/-): 1.3490 % / 2.3019 %
||T1||/||T2|| : 5.1372
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 | | 0.883111 |
| 1 1 | 2 2 | 14 | | -0.347706 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.040413 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | 0.043200 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | 0.047437 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | 0.045415 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.051786 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | 0.043200 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | 0.047437 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | 0.045415 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.051786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.196315
Printed all double excitations greater than 0.038215
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7549 %
Double Excitation Contribution (+/-): 1.0422 % / 1.2029 %
||T1||/||T2|| : 6.5986
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 | | 0.615695 |
| 2 2 | 2 1 | 26 | | -0.295233 |
| 3 3 | 1 1 | 30 | | 0.615695 |
| 3 3 | 2 1 | 31 | | -0.295233 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.034273 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | (+) 460 | -0.041510 |
| 3 2 3 2 | 2 1 1 1 | 31 25 | (+) 490 | 0.034507 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | (+) 521 | 0.030775 |
| 3 2 3 2 | 1 2 1 1 | 30 26 | (+) 461 | 0.034507 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | (+) 462 | 0.030775 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | 0.034273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.197742
Printed all double excitations greater than 0.029967
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4893 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5662 %
Double Excitation Contribution (+/-): 0.5404 % / 1.8934 %
||T1||/||T2|| : 6.3315
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 | | 0.630554 |
| 2 2 | 2 1 | 26 | | -0.276555 |
| 3 3 | 1 1 | 30 | | -0.630554 |
| 3 3 | 2 1 | 31 | | 0.276555 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.036039 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | (-) 460 | -0.045804 |
| 3 2 3 2 | 2 1 1 1 | 31 25 | (-) 490 | 0.038026 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | (-) 521 | 0.035342 |
| 3 2 3 2 | 1 2 1 1 | 30 26 | (-) 461 | 0.038026 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | (-) 462 | 0.035342 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | -0.036039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.197551
Printed all double excitations greater than 0.031201
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= 0.305973
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.248603 6.764843
2 0.305960 8.325590
Converged root to diff. 0.000013 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.830080247068906
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3606 %
Double Excitation Contribution (+/-): 1.3444 % / 2.2950 %
||T1||/||T2|| : 5.1456
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 | | 0.883183 |
| 1 1 | 2 2 | 14 | | -0.347692 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.040331 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | 0.043108 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | 0.047338 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | 0.045349 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.051717 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | 0.043108 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | 0.047338 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | 0.045349 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.051717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.196327
Printed all double excitations greater than 0.038154
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7578 %
Double Excitation Contribution (+/-): 1.0406 % / 1.2016 %
||T1||/||T2|| : 6.6029
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 | | 0.615711 |
| 2 2 | 2 1 | 26 | | -0.295221 |
| 3 3 | 1 1 | 30 | | 0.615711 |
| 3 3 | 2 1 | 31 | | -0.295221 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.034250 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | (+) 460 | -0.041458 |
| 3 2 3 2 | 2 1 1 1 | 31 25 | (+) 490 | 0.034473 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | (+) 521 | 0.030756 |
| 3 2 3 2 | 1 2 1 1 | 30 26 | (+) 461 | 0.034473 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | (+) 462 | 0.030756 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | 0.034250 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.197745
Printed all double excitations greater than 0.029948
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.248603
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.248792 6.769986
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.248792
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.248794 6.770039
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 -106.887245699945908
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4713 %
Double Excitation Contribution (+/-): 1.2939 % / 2.2348 %
||T1||/||T2|| : 5.2287
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 | | 0.883477 |
| 1 1 | 2 2 | 14 | | -0.348420 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.039717 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | 0.042065 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | 0.046388 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | 0.044636 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.051032 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | 0.042065 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | 0.046388 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | 0.044636 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.051032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.196440
Printed all double excitations greater than 0.037570
*******************************************************************************
--------------------------
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= 0.336070
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2477640403 6.7420024935
2 0.3191515087 8.6845543253
3 0.3380235157 9.1980877581
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.888276016420235
@@ 2 2 -106.816888547967139
@@ 2 3 -106.798016540986310
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4621 %
Double Excitation Contribution : 8.5379 %
||T1||/||T2|| : 3.2730
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 | | 0.868816 |
| 1 2 | 2 1 | 12 | | -0.329889 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.074665 |
| 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | 0.099866 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | 0.112402 |
| 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.060650 |
| 2 1 1 1 | 5 4 2 2 | 10 16 | 370 | -0.067565 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | -0.068351 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | 0.088543 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | 0.095594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.191272
Printed all double excitations greater than 0.058439
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7365 %
Double Excitation Contribution : 8.2635 %
||T1||/||T2|| : 3.3319
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 | | 0.874478 |
| 2 1 | 2 2 | 7 | | -0.366728 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.072917 |
| 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.089265 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.100223 |
| 2 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.068640 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.086739 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.098080 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.077792 |
| 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | 0.069316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.191558
Printed all double excitations greater than 0.057493
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1981 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3262 %
Double Excitation Contribution : 7.6738 %
||T1||/||T2|| : 3.4686
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 | | 0.286860 |
| 1 2 | 2 1 | 12 | | 0.855602 |
| 1 2 | 3 1 | 13 | | 0.279388 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 2 2 | 6 17 | 390 | -0.057472 |
| 1 1 2 1 | 5 5 1 2 | 15 17 | 399 | -0.069638 |
| 1 1 2 1 | 6 5 1 2 | 16 17 | 400 | 0.086072 |
| 1 1 2 1 | 7 5 1 2 | 17 17 | 401 | 0.106817 |
| 1 1 2 1 | 8 5 1 2 | 18 17 | 402 | 0.061055 |
| 1 1 2 1 | 10 5 1 2 | 20 17 | 404 | -0.060961 |
| 1 1 2 1 | 11 5 1 2 | 21 17 | 405 | 0.074442 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | 406 | 0.086908 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.192173
Printed all double excitations greater than 0.055403
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= 0.338024
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.247760 6.741880
2 0.319143 8.684326
3 0.338018 9.197951
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 -106.798021564310218
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4557 %
Double Excitation Contribution : 8.5443 %
||T1||/||T2|| : 3.2717
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 | | 0.868784 |
| 1 2 | 2 1 | 12 | | -0.329875 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.074710 |
| 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | 0.099914 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | 0.112436 |
| 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.060653 |
| 2 1 1 1 | 5 4 2 2 | 10 16 | 370 | -0.067613 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | -0.068388 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | 0.088591 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | 0.095628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.191265
Printed all double excitations greater than 0.058461
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7304 %
Double Excitation Contribution : 8.2696 %
||T1||/||T2|| : 3.3305
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 | | 0.874446 |
| 2 1 | 2 2 | 7 | | -0.366714 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.072964 |
| 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.089314 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.100255 |
| 2 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.068690 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.086790 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.098117 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.077825 |
| 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | 0.069329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.191552
Printed all double excitations greater than 0.057514
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3211 %
Double Excitation Contribution : 7.6789 %
||T1||/||T2|| : 3.4674
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 | | 0.286855 |
| 1 2 | 2 1 | 12 | | 0.855581 |
| 1 2 | 3 1 | 13 | | 0.279370 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 2 2 | 6 17 | 390 | -0.057500 |
| 1 1 2 1 | 5 5 1 2 | 15 17 | 399 | -0.069676 |
| 1 1 2 1 | 6 5 1 2 | 16 17 | 400 | 0.086112 |
| 1 1 2 1 | 7 5 1 2 | 17 17 | 401 | 0.106840 |
| 1 1 2 1 | 8 5 1 2 | 18 17 | 402 | 0.061052 |
| 1 1 2 1 | 10 5 1 2 | 20 17 | 404 | -0.061004 |
| 1 1 2 1 | 11 5 1 2 | 21 17 | 405 | 0.074484 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | 406 | 0.086939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.192168
Printed all double excitations greater than 0.055422
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= 0.319143
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.247797 6.742901
2 0.319182 8.685391
Converged root to diff. -0.000039 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.816857803042382
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5159 %
Double Excitation Contribution : 8.4841 %
||T1||/||T2|| : 3.2843
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 | | 0.869085 |
| 1 2 | 2 1 | 12 | | -0.329971 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.074276 |
| 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | 0.099470 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | 0.112111 |
| 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.060689 |
| 2 1 1 1 | 5 4 2 2 | 10 16 | 370 | -0.067108 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | -0.068027 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | 0.088083 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | 0.095276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.191328
Printed all double excitations greater than 0.058255
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6854 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7905 %
Double Excitation Contribution : 8.2095 %
||T1||/||T2|| : 3.3438
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 | | 0.874774 |
| 2 1 | 2 2 | 7 | | -0.366749 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.072478 |
| 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.088804 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.099893 |
| 2 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.068174 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.086269 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.097753 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.077472 |
| 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | 0.069345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.191615
Printed all double excitations greater than 0.057305
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.247797
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.247942 6.746846
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.247942
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.247942 6.746845
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.888098051093294
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7468 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7264 %
Double Excitation Contribution : 8.2736 %
||T1||/||T2|| : 3.3297
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 | | 0.870061 |
| 1 2 | 2 1 | 12 | | -0.330495 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.072763 |
| 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | 0.097919 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | 0.110974 |
| 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.060810 |
| 2 1 1 1 | 5 4 2 2 | 10 16 | 370 | -0.065259 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | -0.066785 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | 0.086210 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | 0.093961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.191548
Printed all double excitations greater than 0.057528
*******************************************************************************
--------------------------
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= 0.331629
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2460406481 6.6951066074
2 0.3172845677 8.6337522752
3 0.3340474960 9.0898947584
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.889999408575861
@@ 2 2 -106.818755489013952
@@ 2 3 -106.801992560688234
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0162 %
Double Excitation Contribution (+/-): 0.8410 % / 2.1428 %
||T1||/||T2|| : 5.7021
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 | | 0.884132 |
| 1 2 | 2 1 | 12 | | -0.360120 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | (-) 365 | 0.036031 |
| 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | -0.048479 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | -0.056066 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | (-) 356 | 0.034569 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (+) 371 | 0.040412 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | -0.045194 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | 0.042699 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | -0.048658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.196994
Printed all double excitations greater than 0.034547
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9449 %
Double Excitation Contribution (+/-): 0.9920 % / 2.0631 %
||T1||/||T2|| : 5.6331
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 | | 0.888890 |
| 2 1 | 2 2 | 7 | | -0.393249 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | -0.043211 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | 0.041824 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.049882 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | 0.040743 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | -0.043973 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.043843 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.049790 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | 0.039366 |
| 1 1 2 1 | 12 8 1 1 | 22 8 | (-) 190 | -0.035402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.196921
Printed all double excitations greater than 0.034958
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0899 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3603 %
Double Excitation Contribution (+/-): 0.7163 % / 1.9234 %
||T1||/||T2|| : 6.0731
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 | | 0.319084 |
| 1 2 | 2 1 | 12 | | 0.858209 |
| 1 2 | 3 1 | 13 | | 0.296756 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 5 5 1 2 | 15 17 | (-) 399 | 0.032496 |
| 1 1 2 1 | 6 5 1 2 | 16 17 | (-) 400 | -0.042529 |
| 1 1 2 1 | 7 5 1 2 | 17 17 | (-) 401 | -0.050343 |
| 1 1 2 1 | 11 5 1 2 | 21 17 | (+) 405 | 0.033159 |
| 1 1 2 1 | 11 5 1 2 | 21 17 | (-) 405 | -0.037143 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | (+) 406 | 0.036255 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | (-) 406 | -0.043877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.197343
Printed all double excitations greater than 0.032494
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= 0.334047
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.246031 6.694836
2 0.317276 8.633508
3 0.334065 9.090384
Converged root to diff. -0.000018 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.801974582890978
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6948 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0130 %
Double Excitation Contribution (+/-): 0.8419 % / 2.1451 %
||T1||/||T2|| : 5.6990
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 | | 0.884134 |
| 1 2 | 2 1 | 12 | | -0.360069 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | (-) 365 | 0.036069 |
| 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | -0.048510 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | -0.056087 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | (-) 356 | 0.034593 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (+) 371 | 0.040442 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | -0.045231 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | 0.042715 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | -0.048683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.196990
Printed all double excitations greater than 0.034566
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9417 %
Double Excitation Contribution (+/-): 0.9932 % / 2.0652 %
||T1||/||T2|| : 5.6301
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 | | 0.888868 |
| 2 1 | 2 2 | 7 | | -0.393250 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | -0.043248 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | 0.041848 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.049907 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | 0.040774 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | -0.044006 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.043866 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.049812 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | 0.039387 |
| 1 1 2 1 | 12 8 1 1 | 22 8 | (-) 190 | -0.035409 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.196918
Printed all double excitations greater than 0.034976
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3602 %
Double Excitation Contribution (+/-): 0.7163 % / 1.9234 %
||T1||/||T2|| : 6.0731
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 | | 0.319041 |
| 1 2 | 2 1 | 12 | | 0.858226 |
| 1 2 | 3 1 | 13 | | 0.296749 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 5 5 1 2 | 15 17 | (-) 399 | 0.032495 |
| 1 1 2 1 | 6 5 1 2 | 16 17 | (-) 400 | -0.042528 |
| 1 1 2 1 | 7 5 1 2 | 17 17 | (-) 401 | -0.050342 |
| 1 1 2 1 | 11 5 1 2 | 21 17 | (+) 405 | 0.033159 |
| 1 1 2 1 | 11 5 1 2 | 21 17 | (-) 405 | -0.037142 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | (+) 406 | 0.036255 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | (-) 406 | -0.043876 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.197343
Printed all double excitations greater than 0.032495
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= 0.317276
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.246056 6.695528
2 0.317306 8.634339
Converged root to diff. -0.000031 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.818733920046412
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6955 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0348 %
Double Excitation Contribution (+/-): 0.8343 % / 2.1308 %
||T1||/||T2|| : 5.7206
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 | | 0.884229 |
| 1 2 | 2 1 | 12 | | -0.360122 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | (-) 365 | 0.035863 |
| 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | -0.048297 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | -0.055936 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (+) 371 | 0.040190 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | -0.044994 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | 0.042542 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | -0.048517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.197013
Printed all double excitations greater than 0.034439
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9644 %
Double Excitation Contribution (+/-): 0.9847 % / 2.0509 %
||T1||/||T2|| : 5.6518
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 | | 0.889003 |
| 2 1 | 2 2 | 7 | | -0.393238 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | -0.043013 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | 0.041674 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.049740 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | 0.040521 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | -0.043763 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.043693 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.049640 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | 0.039220 |
| 1 1 2 1 | 12 8 1 1 | 22 8 | (-) 190 | -0.035411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.196941
Printed all double excitations greater than 0.034846
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.246056
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.246160 6.698358
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.246160
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.246161 6.698381
Converged root to diff. -0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.889879074188826
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6984 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1222 %
Double Excitation Contribution (+/-): 0.8033 % / 2.0745 %
||T1||/||T2|| : 5.8094
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 | | 0.884466 |
| 1 2 | 2 1 | 12 | | -0.360667 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | (-) 365 | 0.035056 |
| 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | -0.047447 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | -0.055314 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (+) 371 | 0.039136 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | -0.044047 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | 0.041806 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | -0.047837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.197101
Printed all double excitations greater than 0.033928
*******************************************************************************
--------------------------
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= 0.336070
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2477640403 6.7420024935
2 0.3191515087 8.6845543253
3 0.3380235157 9.1980877581
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.888276016420235
@@ 3 2 -106.816888547967139
@@ 3 3 -106.798016540986310
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4621 %
Double Excitation Contribution : 8.5379 %
||T1||/||T2|| : 3.2730
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 | | 0.868816 |
| 1 3 | 2 1 | 14 | | -0.329889 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 7 1 2 | 1 19 | 433 | -0.067565 |
| 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | 0.088543 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | 0.095594 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.074665 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | 0.099866 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | 0.112402 |
| 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.060650 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | -0.068351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.191272
Printed all double excitations greater than 0.058439
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7365 %
Double Excitation Contribution : 8.2635 %
||T1||/||T2|| : 3.3319
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 | | 0.874478 |
| 3 1 | 2 2 | 7 | | -0.366728 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.068640 |
| 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.086739 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.098080 |
| 3 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.072917 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.089265 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.100223 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.077792 |
| 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | 0.069316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.191558
Printed all double excitations greater than 0.057493
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1981 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3262 %
Double Excitation Contribution : 7.6738 %
||T1||/||T2|| : 3.4686
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 | | 0.286860 |
| 1 3 | 2 1 | 14 | | 0.855602 |
| 1 3 | 3 1 | 15 | | 0.279388 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 8 1 2 | 2 20 | 458 | -0.057472 |
| 4 1 2 1 | 1 8 1 2 | 11 20 | 467 | -0.060961 |
| 4 1 2 1 | 2 8 1 2 | 12 20 | 468 | 0.074442 |
| 1 1 3 1 | 1 8 1 2 | 13 20 | 469 | 0.086908 |
| 1 1 3 1 | 4 8 1 2 | 16 20 | 472 | -0.069638 |
| 1 1 3 1 | 5 8 1 2 | 17 20 | 473 | 0.086072 |
| 1 1 3 1 | 6 8 1 2 | 18 20 | 474 | 0.106817 |
| 1 1 3 1 | 7 8 1 2 | 19 20 | 475 | 0.061055 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.192173
Printed all double excitations greater than 0.055403
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= 0.338024
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.247760 6.741880
2 0.319143 8.684326
3 0.338018 9.197951
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 -106.798021564310218
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4557 %
Double Excitation Contribution : 8.5443 %
||T1||/||T2|| : 3.2717
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 | | 0.868784 |
| 1 3 | 2 1 | 14 | | -0.329875 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 7 1 2 | 1 19 | 433 | -0.067613 |
| 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | 0.088591 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | 0.095628 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.074710 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | 0.099914 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | 0.112436 |
| 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.060653 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | -0.068388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.191265
Printed all double excitations greater than 0.058461
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7304 %
Double Excitation Contribution : 8.2696 %
||T1||/||T2|| : 3.3305
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 | | 0.874446 |
| 3 1 | 2 2 | 7 | | -0.366714 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.068690 |
| 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.086790 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.098117 |
| 3 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.072964 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.089314 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.100255 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.077825 |
| 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | 0.069329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.191552
Printed all double excitations greater than 0.057514
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3211 %
Double Excitation Contribution : 7.6789 %
||T1||/||T2|| : 3.4674
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 | | 0.286855 |
| 1 3 | 2 1 | 14 | | 0.855581 |
| 1 3 | 3 1 | 15 | | 0.279370 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 8 1 2 | 2 20 | 458 | -0.057500 |
| 4 1 2 1 | 1 8 1 2 | 11 20 | 467 | -0.061004 |
| 4 1 2 1 | 2 8 1 2 | 12 20 | 468 | 0.074484 |
| 1 1 3 1 | 1 8 1 2 | 13 20 | 469 | 0.086939 |
| 1 1 3 1 | 4 8 1 2 | 16 20 | 472 | -0.069676 |
| 1 1 3 1 | 5 8 1 2 | 17 20 | 473 | 0.086112 |
| 1 1 3 1 | 6 8 1 2 | 18 20 | 474 | 0.106840 |
| 1 1 3 1 | 7 8 1 2 | 19 20 | 475 | 0.061052 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.192168
Printed all double excitations greater than 0.055422
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= 0.319143
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.247797 6.742901
2 0.319182 8.685391
Converged root to diff. -0.000039 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.816857803042382
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5159 %
Double Excitation Contribution : 8.4841 %
||T1||/||T2|| : 3.2843
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 | | 0.869085 |
| 1 3 | 2 1 | 14 | | -0.329971 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 7 1 2 | 1 19 | 433 | -0.067108 |
| 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | 0.088083 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | 0.095276 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.074276 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | 0.099470 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | 0.112111 |
| 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.060689 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | -0.068027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.191328
Printed all double excitations greater than 0.058255
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6854 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7905 %
Double Excitation Contribution : 8.2095 %
||T1||/||T2|| : 3.3438
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 | | 0.874774 |
| 3 1 | 2 2 | 7 | | -0.366749 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.068174 |
| 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.086269 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.097753 |
| 3 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.072478 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.088804 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.099893 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.077472 |
| 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | 0.069345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.191615
Printed all double excitations greater than 0.057305
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.247797
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.247942 6.746846
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.247942
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.247942 6.746845
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.888098051093294
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7468 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7264 %
Double Excitation Contribution : 8.2736 %
||T1||/||T2|| : 3.3297
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 | | 0.870061 |
| 1 3 | 2 1 | 14 | | -0.330495 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 7 1 2 | 1 19 | 433 | -0.065259 |
| 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | 0.086210 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | 0.093961 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.072763 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | 0.097919 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | 0.110974 |
| 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.060810 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | -0.066785 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.191548
Printed all double excitations greater than 0.057528
*******************************************************************************
--------------------------
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= 0.331629
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2460406481 6.6951066074
2 0.3172845677 8.6337522752
3 0.3340474960 9.0898947584
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.889999408575861
@@ 3 2 -106.818755489013952
@@ 3 3 -106.801992560688234
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0162 %
Double Excitation Contribution (+/-): 0.8410 % / 2.1428 %
||T1||/||T2|| : 5.7021
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 | | 0.884132 |
| 1 3 | 2 1 | 14 | | -0.360120 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | -0.045194 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | -0.048658 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | (-) 438 | 0.036031 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | -0.048479 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | -0.056066 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | (-) 424 | 0.034569 |
| 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | -0.042699 |
| 2 1 3 2 | 4 8 1 1 | 13 18 | (+) 1067 | -0.040412 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.196994
Printed all double excitations greater than 0.034547
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9449 %
Double Excitation Contribution (+/-): 0.9920 % / 2.0631 %
||T1||/||T2|| : 5.6331
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 | | 0.888890 |
| 3 1 | 2 2 | 7 | | -0.393249 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | -0.043973 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.049790 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | -0.043211 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.041824 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.049882 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | 0.039366 |
| 1 1 3 1 | 10 8 1 1 | 22 8 | (-) 190 | -0.035402 |
| 3 2 2 1 | 1 3 1 2 | 5 8 | (+) 919 | -0.040743 |
| 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | -0.043843 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.196921
Printed all double excitations greater than 0.034958
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0899 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3603 %
Double Excitation Contribution (+/-): 0.7163 % / 1.9234 %
||T1||/||T2|| : 6.0731
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 | | 0.319084 |
| 1 3 | 2 1 | 14 | | 0.858209 |
| 1 3 | 3 1 | 15 | | 0.296756 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 2 8 1 2 | 12 20 | (-) 468 | -0.037143 |
| 1 1 3 1 | 1 8 1 2 | 13 20 | (-) 469 | -0.043877 |
| 1 1 3 1 | 4 8 1 2 | 16 20 | (-) 472 | 0.032496 |
| 1 1 3 1 | 5 8 1 2 | 17 20 | (-) 473 | -0.042529 |
| 1 1 3 1 | 6 8 1 2 | 18 20 | (-) 474 | -0.050343 |
| 2 1 3 2 | 5 8 1 1 | 14 18 | (+) 1068 | -0.033159 |
| 2 1 3 2 | 1 10 1 1 | 10 20 | (+) 1092 | -0.036255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.197343
Printed all double excitations greater than 0.032494
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= 0.334047
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.246031 6.694836
2 0.317276 8.633508
3 0.334065 9.090384
Converged root to diff. -0.000018 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.801974582890978
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6948 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0130 %
Double Excitation Contribution (+/-): 0.8419 % / 2.1451 %
||T1||/||T2|| : 5.6990
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 | | 0.884134 |
| 1 3 | 2 1 | 14 | | -0.360069 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | -0.045231 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | -0.048683 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | (-) 438 | 0.036069 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | -0.048510 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | -0.056087 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | (-) 424 | 0.034593 |
| 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | -0.042715 |
| 2 1 3 2 | 4 8 1 1 | 13 18 | (+) 1067 | -0.040442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.196990
Printed all double excitations greater than 0.034566
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9417 %
Double Excitation Contribution (+/-): 0.9932 % / 2.0652 %
||T1||/||T2|| : 5.6301
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 | | 0.888868 |
| 3 1 | 2 2 | 7 | | -0.393250 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | -0.044006 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.049812 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | -0.043248 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.041848 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.049907 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | 0.039387 |
| 1 1 3 1 | 10 8 1 1 | 22 8 | (-) 190 | -0.035409 |
| 3 2 2 1 | 1 3 1 2 | 5 8 | (+) 919 | -0.040774 |
| 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | -0.043866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.196918
Printed all double excitations greater than 0.034976
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3602 %
Double Excitation Contribution (+/-): 0.7163 % / 1.9234 %
||T1||/||T2|| : 6.0731
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 | | 0.319041 |
| 1 3 | 2 1 | 14 | | 0.858226 |
| 1 3 | 3 1 | 15 | | 0.296749 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 2 8 1 2 | 12 20 | (-) 468 | -0.037142 |
| 1 1 3 1 | 1 8 1 2 | 13 20 | (-) 469 | -0.043876 |
| 1 1 3 1 | 4 8 1 2 | 16 20 | (-) 472 | 0.032495 |
| 1 1 3 1 | 5 8 1 2 | 17 20 | (-) 473 | -0.042528 |
| 1 1 3 1 | 6 8 1 2 | 18 20 | (-) 474 | -0.050342 |
| 2 1 3 2 | 5 8 1 1 | 14 18 | (+) 1068 | -0.033159 |
| 2 1 3 2 | 1 10 1 1 | 10 20 | (+) 1092 | -0.036255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.197343
Printed all double excitations greater than 0.032495
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= 0.317276
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.246056 6.695528
2 0.317306 8.634339
Converged root to diff. -0.000031 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.818733920046412
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6955 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0348 %
Double Excitation Contribution (+/-): 0.8343 % / 2.1308 %
||T1||/||T2|| : 5.7206
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 | | 0.884229 |
| 1 3 | 2 1 | 14 | | -0.360122 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | -0.044994 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | -0.048517 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | (-) 438 | 0.035863 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | -0.048297 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | -0.055936 |
| 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | -0.042542 |
| 2 1 3 2 | 4 8 1 1 | 13 18 | (+) 1067 | -0.040190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.197013
Printed all double excitations greater than 0.034439
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9644 %
Double Excitation Contribution (+/-): 0.9847 % / 2.0509 %
||T1||/||T2|| : 5.6518
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 | | 0.889003 |
| 3 1 | 2 2 | 7 | | -0.393238 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | -0.043763 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.049640 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | -0.043013 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.041674 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.049740 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | 0.039220 |
| 1 1 3 1 | 10 8 1 1 | 22 8 | (-) 190 | -0.035411 |
| 3 2 2 1 | 1 3 1 2 | 5 8 | (+) 919 | -0.040521 |
| 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | -0.043693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.196941
Printed all double excitations greater than 0.034846
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.246056
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.246160 6.698358
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.246160
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.246161 6.698381
Converged root to diff. -0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.889879074188826
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6984 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1222 %
Double Excitation Contribution (+/-): 0.8033 % / 2.0745 %
||T1||/||T2|| : 5.8094
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 | | 0.884466 |
| 1 3 | 2 1 | 14 | | -0.360667 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | -0.044047 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | -0.047837 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | (-) 438 | 0.035056 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | -0.047447 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | -0.055314 |
| 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | -0.041806 |
| 2 1 3 2 | 4 8 1 1 | 13 18 | (+) 1067 | -0.039136 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.197101
Printed all double excitations greater than 0.033928
*******************************************************************************
--------------------------
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= 0.416201
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3148119801 8.5664697448
2 0.3164110180 8.6099817782
3 0.4169023212 11.3444892390
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.821228076587488
@@ 4 2 -106.819629038731193
@@ 4 3 -106.719137735545559
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8700 %
Double Excitation Contribution : 8.1300 %
||T1||/||T2|| : 3.3616
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 | | 0.620787 |
| 2 3 | 2 1 | 11 | | -0.254562 |
| 3 2 | 1 1 | 5 | | 0.620787 |
| 3 2 | 2 1 | 6 | | -0.254562 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | 0.067180 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.077954 |
| 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | 0.061232 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.067611 |
| 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | 0.061232 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.067611 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.067180 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.077954 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.191698
Printed all double excitations greater than 0.057026
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1095 %
Double Excitation Contribution : 7.8905 %
||T1||/||T2|| : 3.4166
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 | | -0.622303 |
| 2 3 | 2 1 | 11 | | 0.253318 |
| 3 2 | 1 1 | 5 | | 0.622303 |
| 3 2 | 2 1 | 6 | | -0.253318 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | 0.066112 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.077445 |
| 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | 0.061342 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.067723 |
| 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | -0.061342 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | -0.067723 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | -0.066112 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | -0.077445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.191947
Printed all double excitations greater than 0.056180
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0241 %
Double Excitation Contribution : 7.9759 %
||T1||/||T2|| : 3.3967
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 | | 0.262313 |
| 2 3 | 2 1 | 11 | | 0.619316 |
| 3 2 | 1 1 | 5 | | 0.262310 |
| 3 2 | 2 1 | 6 | | 0.619309 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 15 | 773 | 0.075969 |
| 3 1 2 1 | 1 3 1 2 | 5 15 | 777 | 0.064649 |
| 3 1 2 1 | 2 3 1 2 | 6 15 | 778 | 0.065883 |
| 2 1 3 1 | 5 2 1 2 | 14 14 | 772 | 0.068480 |
| 4 2 1 2 | 2 3 1 1 | 2 27 | 942 | 0.064650 |
| 4 2 1 2 | 1 3 2 1 | 3 27 | 943 | 0.065884 |
| 3 2 2 2 | 3 3 1 1 | 7 27 | 947 | 0.068480 |
| 3 2 2 2 | 4 3 1 1 | 8 27 | 948 | 0.075970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.191858
Printed all double excitations greater than 0.056483
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= 0.416902
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.314811 8.566456
2 0.316411 8.609971
3 0.416902 11.344488
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.719137778856748
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8700 %
Double Excitation Contribution : 8.1300 %
||T1||/||T2|| : 3.3616
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 | | 0.620787 |
| 2 3 | 2 1 | 11 | | -0.254563 |
| 3 2 | 1 1 | 5 | | 0.620787 |
| 3 2 | 2 1 | 6 | | -0.254563 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | 0.067180 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.077954 |
| 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | 0.061232 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.067611 |
| 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | 0.061232 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.067611 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.067180 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.077954 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.191698
Printed all double excitations greater than 0.057026
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1095 %
Double Excitation Contribution : 7.8905 %
||T1||/||T2|| : 3.4166
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 | | -0.622303 |
| 2 3 | 2 1 | 11 | | 0.253318 |
| 3 2 | 1 1 | 5 | | 0.622303 |
| 3 2 | 2 1 | 6 | | -0.253318 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | 0.066112 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.077445 |
| 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | 0.061342 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.067723 |
| 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | -0.061342 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | -0.067723 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | -0.066112 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | -0.077445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.191947
Printed all double excitations greater than 0.056180
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0241 %
Double Excitation Contribution : 7.9759 %
||T1||/||T2|| : 3.3967
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 | | 0.262315 |
| 2 3 | 2 1 | 11 | | 0.619316 |
| 3 2 | 1 1 | 5 | | 0.262312 |
| 3 2 | 2 1 | 6 | | 0.619308 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 15 | 773 | 0.075969 |
| 3 1 2 1 | 1 3 1 2 | 5 15 | 777 | 0.064649 |
| 3 1 2 1 | 2 3 1 2 | 6 15 | 778 | 0.065883 |
| 2 1 3 1 | 5 2 1 2 | 14 14 | 772 | 0.068479 |
| 4 2 1 2 | 2 3 1 1 | 2 27 | 942 | 0.064650 |
| 4 2 1 2 | 1 3 2 1 | 3 27 | 943 | 0.065884 |
| 3 2 2 2 | 3 3 1 1 | 7 27 | 947 | 0.068480 |
| 3 2 2 2 | 4 3 1 1 | 8 27 | 948 | 0.075970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.191858
Printed all double excitations greater than 0.056483
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= 0.316411
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.314899 8.568826
2 0.316486 8.612026
Converged root to diff. -0.000076 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.819553901656192
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5688 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1157 %
Double Excitation Contribution : 7.8843 %
||T1||/||T2|| : 3.4181
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 | | 0.621743 |
| 2 3 | 2 1 | 11 | | -0.254642 |
| 3 2 | 1 1 | 5 | | 0.621743 |
| 3 2 | 2 1 | 6 | | -0.254642 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | 0.065737 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.076921 |
| 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | 0.059604 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.066470 |
| 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | 0.059604 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.066470 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.065737 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.076921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.191954
Printed all double excitations greater than 0.056158
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6120 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3631 %
Double Excitation Contribution : 7.6369 %
||T1||/||T2|| : 3.4777
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 | | -0.623266 |
| 2 3 | 2 1 | 11 | | 0.253435 |
| 3 2 | 1 1 | 5 | | 0.623266 |
| 3 2 | 2 1 | 6 | | -0.253435 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | 0.064610 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.076399 |
| 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | 0.059670 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.066554 |
| 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | -0.059670 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | -0.066554 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | -0.064610 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | -0.076399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.192211
Printed all double excitations greater than 0.055270
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.314899
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.314903 8.568959
Converged root to diff. -0.000005 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.821136616120114
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1201 %
Double Excitation Contribution : 7.8799 %
||T1||/||T2|| : 3.4191
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 | | 0.621741 |
| 2 3 | 2 1 | 11 | | -0.254679 |
| 3 2 | 1 1 | 5 | | 0.621741 |
| 3 2 | 2 1 | 6 | | -0.254679 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | 0.065716 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.076898 |
| 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | 0.059584 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.066452 |
| 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | 0.059584 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.066452 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.065716 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.076898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.191958
Printed all double excitations greater than 0.056142
*******************************************************************************
--------------------------
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= 0.413418
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3119324232 8.4881130154
2 0.3159521367 8.5974949848
3 0.4146446870 11.2830558874
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.824107633495871
@@ 4 2 -106.820087919962091
@@ 4 3 -106.721395369742609
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4724 %
Double Excitation Contribution (+/-): 0.5630 % / 1.9645 %
||T1||/||T2|| : 6.2100
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 | | 0.630319 |
| 2 3 | 2 1 | 11 | | -0.276302 |
| 3 2 | 1 1 | 5 | | 0.630319 |
| 3 2 | 2 1 | 6 | | -0.276302 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | -0.033316 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.039101 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | -0.033514 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | -0.033514 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | -0.033316 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.039101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.197456
Printed all double excitations greater than 0.031797
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3422 %
Double Excitation Contribution (+/-): 0.5981 % / 2.0597 %
||T1||/||T2|| : 6.0519
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 | | 0.638689 |
| 2 3 | 2 1 | 11 | | -0.262210 |
| 3 2 | 1 1 | 5 | | -0.638689 |
| 3 2 | 2 1 | 6 | | 0.262210 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | 0.034534 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.040109 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | 0.034112 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | -0.034112 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | -0.034534 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.040109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.197324
Printed all double excitations greater than 0.032605
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.2831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2759 %
Double Excitation Contribution (+/-): 0.7180 % / 2.0060 %
||T1||/||T2|| : 5.9758
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 | | 0.286217 |
| 2 3 | 2 1 | 11 | | 0.626746 |
| 3 2 | 1 1 | 5 | | 0.286217 |
| 3 2 | 2 1 | 6 | | 0.626746 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 15 | (-) 773 | -0.037656 |
| 2 1 3 1 | 4 12 1 1 | 13 12 | (+) 743 | 0.033732 |
| 4 2 1 2 | 1 3 1 1 | 1 27 | (+) 941 | -0.033732 |
| 3 2 2 2 | 4 3 1 1 | 8 27 | (-) 948 | -0.037656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.197257
Printed all double excitations greater than 0.033009
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= 0.414645
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311942 8.488366
2 0.315961 8.597748
3 0.414654 11.283310
Converged root to diff. -0.000009 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.721386036104377
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4724 %
Double Excitation Contribution (+/-): 0.5630 % / 1.9645 %
||T1||/||T2|| : 6.2100
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 | | 0.630314 |
| 2 3 | 2 1 | 11 | | -0.276312 |
| 3 2 | 1 1 | 5 | | 0.630314 |
| 3 2 | 2 1 | 6 | | -0.276312 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | -0.033316 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.039101 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | -0.033513 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | -0.033513 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | -0.033316 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.039101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.197456
Printed all double excitations greater than 0.031797
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3422 %
Double Excitation Contribution (+/-): 0.5981 % / 2.0597 %
||T1||/||T2|| : 6.0519
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 | | 0.638689 |
| 2 3 | 2 1 | 11 | | -0.262210 |
| 3 2 | 1 1 | 5 | | -0.638689 |
| 3 2 | 2 1 | 6 | | 0.262210 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | 0.034534 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.040109 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | 0.034112 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | -0.034112 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | -0.034534 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.040109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.197324
Printed all double excitations greater than 0.032605
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.2833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2759 %
Double Excitation Contribution (+/-): 0.7180 % / 2.0060 %
||T1||/||T2|| : 5.9758
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 | | 0.286230 |
| 2 3 | 2 1 | 11 | | 0.626740 |
| 3 2 | 1 1 | 5 | | 0.286230 |
| 3 2 | 2 1 | 6 | | 0.626741 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 15 | (-) 773 | -0.037656 |
| 2 1 3 1 | 4 12 1 1 | 13 12 | (+) 743 | 0.033732 |
| 4 2 1 2 | 1 3 1 1 | 1 27 | (+) 941 | -0.033732 |
| 3 2 2 2 | 4 3 1 1 | 8 27 | (-) 948 | -0.037656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.197257
Printed all double excitations greater than 0.033010
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= 0.315961
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311951 8.488610
2 0.316012 8.599117
Converged root to diff. -0.000050 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.820028300608314
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5607 %
Double Excitation Contribution (+/-): 0.5418 % / 1.8975 %
||T1||/||T2|| : 6.3242
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 | | 0.630659 |
| 2 3 | 2 1 | 11 | | -0.276309 |
| 3 2 | 1 1 | 5 | | 0.630659 |
| 3 2 | 2 1 | 6 | | -0.276309 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | -0.032538 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.038549 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | -0.032912 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | -0.032912 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | -0.032538 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.038549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.197546
Printed all double excitations greater than 0.031237
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4328 %
Double Excitation Contribution (+/-): 0.5751 % / 1.9921 %
||T1||/||T2|| : 6.1606
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 | | 0.639073 |
| 2 3 | 2 1 | 11 | | -0.262143 |
| 3 2 | 1 1 | 5 | | -0.639073 |
| 3 2 | 2 1 | 6 | | 0.262143 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | 0.033766 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.039550 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | 0.033510 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | -0.033510 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | -0.033766 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.039550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.197416
Printed all double excitations greater than 0.032045
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.311951
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311969 8.489104
Converged root to diff. -0.000018 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.824071216503810
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5644 %
Double Excitation Contribution (+/-): 0.5409 % / 1.8947 %
||T1||/||T2|| : 6.3292
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 | | 0.630651 |
| 2 3 | 2 1 | 11 | | -0.276353 |
| 3 2 | 1 1 | 5 | | 0.630651 |
| 3 2 | 2 1 | 6 | | -0.276353 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | -0.032511 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.038527 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | -0.032888 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | -0.032888 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | -0.032511 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.038527 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.197549
Printed all double excitations greater than 0.031213
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -106.9250041520
Total MP2 energy: -107.1325200535
Total CC2 energy: -107.1362788499
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2132311 | 5.80231 | 46798.822 | 92.32 |
| ^1A1 | 2 | 0.2874501 | 7.82191 | 63087.997 | 93.27 |
| ^1A1 | 3 | 0.2955336 | 8.04188 | 64862.129 | 92.01 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2123409 | 5.77809 | 46603.430 | 96.87 |
| ^3A1 | 2 | 0.2807434 | 7.63942 | 61616.045 | 97.75 |
| ^3A1 | 3 | 0.2855170 | 7.76931 | 62663.745 | 97.58 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2176510 | 5.92258 | 47768.863 | 92.40 |
| ^1B1 | 2 | 0.2844202 | 7.73947 | 62423.007 | 92.52 |
| ^1B1 | 3 | 0.3084056 | 8.39214 | 67687.195 | 93.03 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2170662 | 5.90667 | 47640.521 | 97.31 |
| ^3B1 | 2 | 0.2831838 | 7.70582 | 62151.653 | 97.11 |
| ^3B1 | 3 | 0.3049596 | 8.29837 | 66930.900 | 97.49 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2176510 | 5.92258 | 47768.863 | 92.40 |
| ^1B2 | 2 | 0.2844202 | 7.73947 | 62423.007 | 92.52 |
| ^1B2 | 3 | 0.3084056 | 8.39214 | 67687.195 | 93.03 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2170662 | 5.90667 | 47640.521 | 97.31 |
| ^3B2 | 2 | 0.2831838 | 7.70582 | 62151.653 | 97.11 |
| ^3B2 | 3 | 0.3049596 | 8.29837 | 66930.900 | 97.49 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2874509 | 7.82194 | 63088.184 | 92.64 |
| ^1A2 | 2 | 0.2889441 | 7.86257 | 63415.909 | 92.96 |
| ^1A2 | 3 | 0.3896840 | 10.60384 | 85525.761 | 92.85 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2855173 | 7.76932 | 62663.796 | 97.58 |
| ^3A2 | 2 | 0.2883952 | 7.84763 | 63295.434 | 97.43 |
| ^3A2 | 3 | 0.3874811 | 10.54390 | 85042.265 | 97.51 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.9230477234
2 ^1A1 -106.8488287831
3 ^1A1 -106.8407452406
1 ^3A1 -106.9239379974
2 ^3A1 -106.8555354907
3 ^3A1 -106.8507618151
1 ^1B1 -106.9186278924
2 ^1B1 -106.8518586979
3 ^1B1 -106.8278732957
1 ^3B1 -106.9192126608
2 ^3B1 -106.8530950784
3 ^3B1 -106.8313192267
1 ^1B2 -106.9186278924
2 ^1B2 -106.8518586979
3 ^1B2 -106.8278732957
1 ^3B2 -106.9192126608
2 ^3B2 -106.8530950784
3 ^3B2 -106.8313192267
1 ^1A2 -106.8488279290
2 ^1A2 -106.8473347072
3 ^1A2 -106.7465948054
1 ^3A2 -106.8507615855
2 ^3A2 -106.8478836318
3 ^3A2 -106.7487977770
Total SCF energy: -106.9250041520
Total RSTAR energy: -107.1362788499
Total CCSD energy: -107.1326079516
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2530935 | 6.88703 | 55547.607 | 95.50 |
| ^1A1 | 2 | 0.3137293 | 8.53701 | 68855.626 | 95.48 |
| ^1A1 | 3 | 0.3320972 | 9.03682 | 72886.904 | 95.32 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2511211 | 6.83335 | 55114.716 | 98.37 |
| ^3A1 | 2 | 0.3029895 | 8.24476 | 66498.518 | 98.72 |
| ^3A1 | 3 | 0.3098877 | 8.43247 | 68012.495 | 98.60 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2482599 | 6.75550 | 54486.751 | 95.22 |
| ^1B1 | 2 | 0.3200819 | 8.70987 | 70249.853 | 95.52 |
| ^1B1 | 3 | 0.3360695 | 9.14492 | 73758.737 | 95.49 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2455034 | 6.68049 | 53881.767 | 98.46 |
| ^3B1 | 2 | 0.3175380 | 8.64065 | 69691.542 | 98.48 |
| ^3B1 | 3 | 0.3316286 | 9.02407 | 72784.068 | 98.55 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2482599 | 6.75550 | 54486.751 | 95.22 |
| ^1B2 | 2 | 0.3200819 | 8.70987 | 70249.853 | 95.52 |
| ^1B2 | 3 | 0.3360695 | 9.14492 | 73758.737 | 95.49 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2455034 | 6.68049 | 53881.767 | 98.46 |
| ^3B2 | 2 | 0.3175380 | 8.64065 | 69691.542 | 98.48 |
| ^3B2 | 3 | 0.3316286 | 9.02407 | 72784.068 | 98.55 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3137294 | 8.53701 | 68855.648 | 95.17 |
| ^1A2 | 2 | 0.3151526 | 8.57574 | 69168.010 | 95.46 |
| ^1A2 | 3 | 0.4162008 | 11.32540 | 91345.508 | 95.26 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3098827 | 8.43234 | 68011.391 | 98.60 |
| ^3A2 | 2 | 0.3145038 | 8.55808 | 69025.612 | 98.52 |
| ^3A2 | 3 | 0.4134178 | 11.24967 | 90734.711 | 98.52 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.8795144305
2 ^1A1 -106.8188786335
3 ^1A1 -106.8005107806
1 ^3A1 -106.8814868252
2 ^3A1 -106.8296184068
3 ^3A1 -106.8227202193
1 ^1B1 -106.8843480428
2 ^1B1 -106.8125260659
3 ^1B1 -106.7965384127
1 ^3B1 -106.8871045570
2 ^3B1 -106.8150699207
3 ^3B1 -106.8009793324
1 ^1B2 -106.8843480428
2 ^1B2 -106.8125260659
3 ^1B2 -106.7965384127
1 ^3B2 -106.8871045570
2 ^3B2 -106.8150699207
3 ^3B2 -106.8009793324
1 ^1A2 -106.8188785329
2 ^1A2 -106.8174553058
3 ^1A2 -106.7164071909
1 ^3A2 -106.8227252514
2 ^3A2 -106.8181041204
3 ^3A2 -106.7191901860
Total SCF energy: -106.9250041520
Total RSTAR energy: -107.1326079516
Total CC3 energy: -107.1360400567
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2502992 | 6.81099 | 54934.320 | 91.37 |
| ^1A1 | 2 | 0.3149012 | 8.56890 | 69112.822 | 92.74 |
| ^1A1 | 3 | 0.3305561 | 8.99489 | 72548.681 | 91.23 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2487944 | 6.77004 | 54604.049 | 96.47 |
| ^3A1 | 2 | 0.3059598 | 8.32559 | 67150.416 | 97.76 |
| ^3A1 | 3 | 0.3119767 | 8.48932 | 68470.973 | 97.57 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2479420 | 6.74685 | 54416.980 | 91.73 |
| ^1B1 | 2 | 0.3191823 | 8.68539 | 70052.407 | 91.79 |
| ^1B1 | 3 | 0.3380185 | 9.19795 | 74186.483 | 92.32 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2461610 | 6.69838 | 54026.090 | 97.12 |
| ^3B1 | 2 | 0.3173061 | 8.63434 | 69640.647 | 96.96 |
| ^3B1 | 3 | 0.3340655 | 9.09038 | 73318.896 | 97.36 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2479420 | 6.74685 | 54416.980 | 91.73 |
| ^1B2 | 2 | 0.3191823 | 8.68539 | 70052.407 | 91.79 |
| ^1B2 | 3 | 0.3380185 | 9.19795 | 74186.483 | 92.32 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2461610 | 6.69838 | 54026.090 | 97.12 |
| ^3B2 | 2 | 0.3173061 | 8.63434 | 69640.647 | 96.96 |
| ^3B2 | 3 | 0.3340655 | 9.09038 | 73318.896 | 97.36 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3149034 | 8.56896 | 69113.316 | 92.12 |
| ^1A2 | 2 | 0.3164862 | 8.61203 | 69460.682 | 92.36 |
| ^1A2 | 3 | 0.4169023 | 11.34449 | 91499.473 | 92.02 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3119688 | 8.48910 | 68469.246 | 97.56 |
| ^3A2 | 2 | 0.3160118 | 8.59912 | 69356.563 | 97.43 |
| ^3A2 | 3 | 0.4146540 | 11.28331 | 91006.037 | 97.28 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.8857408762
2 ^1A1 -106.8211388656
3 ^1A1 -106.8054839403
1 ^3A1 -106.8872456999
2 ^3A1 -106.8300802471
3 ^3A1 -106.8240633435
1 ^1B1 -106.8880980511
2 ^1B1 -106.8168578030
3 ^1B1 -106.7980215643
1 ^3B1 -106.8898790742
2 ^3B1 -106.8187339200
3 ^3B1 -106.8019745829
1 ^1B2 -106.8880980511
2 ^1B2 -106.8168578030
3 ^1B2 -106.7980215643
1 ^3B2 -106.8898790742
2 ^3B2 -106.8187339200
3 ^3B2 -106.8019745829
1 ^1A2 -106.8211366161
2 ^1A2 -106.8195539017
3 ^1A2 -106.7191377789
1 ^3A2 -106.8240712165
2 ^3A2 -106.8200283006
3 ^3A2 -106.7213860361
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 563.799 95.991
Date and time (Linux) : Wed Oct 9 16:47:23 2019
Host name : nazare079.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 9 minutes 24 seconds
Total wall time used in DALTON: 1 minute 36 seconds
Date and time (Linux) : Wed Oct 9 16:47:23 2019
Host name : nazare079.cluster
Reference in New Issue Copy Permalink