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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 16:45:38 2019
Host name : nazare070.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 2.500
*******************************************************************
*********** 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 0.67424223 Isotope 1
3 : 0.00000000 0.00000000 -1.82575777 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 -1.8257577685
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.6742422315
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 : 1.322943 0.000000
Max interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr)
between atoms 2 and 1, "F " and "Li ".
Min YX interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F Li 1.322943
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 8.967581 0.000000 1.000000 0.000000
IC 8.967581 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 56356.22 MHz ( 1.879841 cm-1)
@ Nuclear repulsion energy : 10.800000000000 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 0.59090678 1.50193512 5.00991629
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 28697 ( 26.5% )
HERMIT - Megabytes written: 0.330
Total CPU time used in HERMIT: 0.09 seconds
Total wall time used in HERMIT: 0.05 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-26.383218 -2.540495 -1.578673 -0.700620 -0.180659
-0.105535
Huckel EWMO eigenvalues for symmetry : 2
-0.738449 -0.121551
Huckel EWMO eigenvalues for symmetry : 3
-0.738449 -0.121551
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 16:45:38 2019
Host name : nazare070.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 -106.819874360 1.49D+00 -1.07D+02 4 1 1 0
Virial theorem: -V/T = 1.973675
@ MULPOP Li 0.68; F -0.68;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -106.890067952 7.06D-01 -7.02D-02 4 1 1 0
Virial theorem: -V/T = 2.007309
@ MULPOP Li 0.54; F -0.54;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -106.908501072 6.91D-02 -1.84D-02 4 1 1 0
Virial theorem: -V/T = 1.996051
@ MULPOP Li 0.62; F -0.62;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -106.909389808 1.88D-02 -8.89D-04 4 1 1 0
Virial theorem: -V/T = 1.996152
@ MULPOP Li 0.62; F -0.62;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -106.909475403 3.63D-03 -8.56D-05 4 1 1 0
Virial theorem: -V/T = 1.996136
@ MULPOP Li 0.62; F -0.62;
-----------------------------------------------------------------------------
@ 6 -106.909478727 6.36D-04 -3.32D-06 4 1 1 0
Virial theorem: -V/T = 1.996141
@ MULPOP Li 0.62; F -0.62;
-----------------------------------------------------------------------------
@ 7 -106.909478802 1.46D-04 -7.45D-08 4 1 1 0
Virial theorem: -V/T = 1.996147
@ MULPOP Li 0.62; F -0.62;
-----------------------------------------------------------------------------
@ 8 -106.909478804 1.81D-05 -2.15D-09 4 1 1 0
Virial theorem: -V/T = 1.996146
@ MULPOP Li 0.62; F -0.62;
-----------------------------------------------------------------------------
@ 9 -106.909478804 1.75D-06 -4.19D-11 4 1 1 0
Virial theorem: -V/T = 1.996146
@ MULPOP Li 0.62; F -0.62;
-----------------------------------------------------------------------------
@ 10 -106.909478804 2.74D-07 -2.70D-13 4 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -106.909478803898 2.74D-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 -26.12677220 -2.42601820 -1.40533803 -0.51830255 0.00388594
0.08479281 0.15661626 0.31018448 0.37256337 0.52479235
0.77905242 1.75382685 2.43775510 4.10763965 4.13118837
8.38620925
2 B1 -0.49845425 0.05233020 0.20983242 0.44915376 1.82884608
4.11347968
3 B2 -0.49845425 0.05233020 0.20983242 0.44915376 1.82884608
4.11347968
4 A2 0.37256337 4.13118837
E(LUMO) : 0.00388594 au (symmetry 1)
- E(HOMO) : -0.49845425 au (symmetry 3)
------------------------------------------
gap : 0.50234020 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.032 0.008
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -106.909478803898
@ Nuclear repulsion: 10.800000000000
@ Electronic energy: -117.709478803898
@ Final gradient norm: 0.000000274388
Date and time (Linux) : Wed Oct 9 16:45:38 2019
Host name : nazare070.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :s -0.0006 -0.9956 -0.1552 0.2074 -0.1481 0.1593 0.3686
2 Li :s -0.0014 -0.0161 -0.0051 0.0569 -0.0769 0.1899 1.1617
3 Li :s 0.0002 0.0032 -0.0008 0.0566 0.9043 -0.5069 -1.5396
4 Li :pz -0.0008 0.0047 0.0405 -0.0481 -0.1518 0.4570 -0.7152
5 Li :pz 0.0002 -0.0022 -0.0066 0.0502 -0.4538 -1.0787 0.3253
6 Li :dxx 0.0002 0.0037 0.0053 -0.0347 -0.0086 -0.0813 0.0808
7 Li :dyy 0.0002 0.0037 0.0053 -0.0347 -0.0086 -0.0813 0.0808
8 Li :dzz -0.0001 0.0040 0.0137 -0.0068 0.0196 0.0433 0.1937
9 F :s -1.0006 0.0014 -0.0107 0.0072 0.0032 0.0128 -0.0081
10 F :s -0.0040 -0.0582 0.9389 0.0877 -0.0206 0.1174 0.0080
11 F :s 0.0024 0.0080 0.0377 -0.0427 -0.0416 -0.1178 0.0757
12 F :pz 0.0005 0.0356 -0.0510 0.9454 0.0053 0.0436 0.0500
13 F :pz -0.0005 -0.0107 -0.0179 0.0762 0.0160 0.0755 -0.0806
Orbital 8 9 10 11 12 13 14
1 Li :s 0.3190 0.0000 -0.4331 1.3074 0.5882 0.7684 0.1300
2 Li :s 0.7996 0.0000 -1.0417 4.8109 1.0460 1.7299 0.2632
3 Li :s -0.7552 -0.0000 0.5020 0.1697 -0.1882 -0.2950 0.0451
4 Li :pz 0.7827 -0.0000 -1.3822 0.4015 -0.0103 1.1118 0.0242
5 Li :pz -0.4675 0.0000 0.4388 -0.1895 -0.1061 -0.3138 -0.0222
6 Li :dxx 0.2622 -0.4998 0.2831 -1.2445 -0.1265 -0.3324 -0.0742
7 Li :dyy 0.2622 0.4998 0.2831 -1.2445 -0.1265 -0.3324 -0.0742
8 Li :dzz -0.3012 -0.0000 -0.7021 -1.1756 -0.3765 0.1141 -0.0954
9 F :s -0.0021 0.0000 -0.0749 0.0246 0.0025 0.7576 0.0134
10 F :s -0.1471 0.0000 0.1134 -0.0188 0.0126 3.0695 0.0734
11 F :s -0.0679 -0.0000 1.4074 -0.4689 0.0504 -4.9219 -0.0621
12 F :pz 0.1764 -0.0000 0.0794 0.0657 -1.3900 -0.0304 -0.0613
13 F :pz 0.1244 0.0000 -0.0927 0.4488 1.9239 0.2376 0.1090
14 F :dxx 0.0027 -0.0041 -0.0283 0.0078 -0.0069 0.1515 0.2847
15 F :dyy 0.0027 0.0041 -0.0283 0.0078 -0.0069 0.1515 0.2847
16 F :dzz -0.0028 0.0000 -0.0232 0.0031 0.0094 0.1534 -0.5842
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 Li :px -0.1516 0.0782 1.2275 0.5816 -0.4773 0.1015
2 Li :px 0.0233 -1.0407 -0.7420 -0.1967 0.1281 -0.0489
3 Li :dxz -0.0578 0.1000 -0.3067 1.1195 -0.4572 0.0595
4 F :px -0.9012 0.0996 -0.1769 -0.2991 -1.4030 0.0610
5 F :px -0.0425 -0.0062 -0.0368 -0.3829 2.0309 -0.1116
6 F :dxz 0.0115 -0.0005 -0.0043 -0.0005 0.0196 1.0018
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 Li :py -0.1516 0.0782 1.2275 0.5816 -0.4773 0.1015
2 Li :py 0.0233 -1.0407 -0.7420 -0.1967 0.1281 -0.0489
3 Li :dyz -0.0578 0.1000 -0.3067 1.1195 -0.4572 0.0595
4 F :py -0.9012 0.0996 -0.1769 -0.2991 -1.4030 0.0610
5 F :py -0.0425 -0.0062 -0.0368 -0.3829 2.0309 -0.1116
6 F :dyz 0.0115 -0.0005 -0.0043 -0.0005 0.0196 1.0018
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2
1 Li :dxy -0.9996 -0.0546
2 F :dxy -0.0081 1.0010
Total CPU time used in SIRIUS : 0.06 seconds
Total wall time used in SIRIUS : 0.02 seconds
Date and time (Linux) : Wed Oct 9 16:45:38 2019
Host name : nazare070.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 -26.1268
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -2.4260
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 : -107.1162614575184620
Iter. 1: Coupled cluster CC2 energy : -107.1160432048930602
Iter. 2: Coupled cluster CC2 energy : -107.1188423404115468
Iter. 3: Coupled cluster CC2 energy : -107.1198592949654795
Iter. 4: Coupled cluster CC2 energy : -107.1198782666104137
Iter. 5: Coupled cluster CC2 energy : -107.1198699147467011
Iter. 6: Coupled cluster CC2 energy : -107.1198777740693657
Iter. 7: Coupled cluster CC2 energy : -107.1198799098826413
Iter. 8: Coupled cluster CC2 energy : -107.1198790529882388
Iter. 9: Coupled cluster CC2 energy : -107.1198789915589487
Iter. 10: Coupled cluster CC2 energy : -107.1198790126941276
Iter. 11: Coupled cluster CC2 energy : -107.1198789513663030
Iter. 12: Coupled cluster CC2 energy : -107.1198789344680904
Iter. 13: Coupled cluster CC2 energy : -107.1198789456069562
Iter. 14: Coupled cluster CC2 energy : -107.1198789461436292
CC2 energy converged to within 0.10D-07 is -107.119878946144
Final 2-norm of the CC vector function: 1.62329409D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9094788039
Total MP2 energy: -107.1162614575
Total CC2 energy: -107.1198789461
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1334
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 30
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2157008966 5.8695199710
2 0.2968137007 8.0767116495
3 0.3044589476 8.2847493995
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.904178049573503
@@ 1 2 -106.823065245409737
@@ 1 3 -106.815419998536797
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3995 %
Double Excitation Contribution : 7.6005 %
||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 1 | 1 2 | 13 | | 0.886660 |
| 1 1 | 2 2 | 14 | | -0.300521 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | 0.078784 |
| 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | -0.074591 |
| 2 1 2 1 | 1 1 1 2 | 25 13 | 313 | -0.062392 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | 0.084505 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.091204 |
| 2 1 2 1 | 4 1 1 2 | 28 13 | 391 | 0.057976 |
| 3 1 3 1 | 1 1 1 2 | 30 13 | 448 | -0.062392 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | 0.084505 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.091204 |
| 3 1 3 1 | 4 1 1 2 | 33 13 | 541 | 0.057976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
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 : 8.0767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3691 %
Double Excitation Contribution : 6.6309 %
||T1||/||T2|| : 3.7525
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 | | 0.647240 |
| 2 2 | 2 1 | 26 | | -0.207229 |
| 3 3 | 1 1 | 30 | | -0.647240 |
| 3 3 | 2 1 | 31 | | 0.207229 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | 0.076881 |
| 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | 0.072836 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | 0.061857 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | -0.061857 |
| 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | -0.076881 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | -0.072836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.193255
Printed all double excitations greater than 0.051501
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2847 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6389 %
Double Excitation Contribution : 7.3611 %
||T1||/||T2|| : 3.5475
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 | | 0.554288 |
| 2 2 | 1 1 | 25 | | 0.517986 |
| 3 3 | 1 1 | 30 | | 0.517986 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 2 1 2 | 27 14 | 365 | 0.055994 |
| 3 1 3 1 | 3 2 1 2 | 32 14 | 510 | 0.055994 |
| 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | 0.059247 |
| 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | 0.057656 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | 460 | -0.071515 |
| 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | 0.059247 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | 0.057656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9322
Printed all single excitations greater than 0.192498
Printed all double excitations greater than 0.054263
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2634
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 30
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2148748710 5.8470426716
2 0.2898069689 7.8860487775
3 0.2947566192 8.0207356124
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.905004075154125
@@ 1 2 -106.830071977242341
@@ 1 3 -106.825122326982296
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9011 %
Double Excitation Contribution (+/-): 1.1528 % / 1.9461 %
||T1||/||T2|| : 5.5919
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 | | 0.903337 |
| 1 1 | 2 2 | 14 | | -0.315609 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | 0.038220 |
| 1 1 1 1 | 8 1 2 2 | 20 13 | (-) 203 | -0.038067 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | 0.037708 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | 0.042948 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | 0.042314 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.046394 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | 0.037708 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | 0.042948 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | 0.042314 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.046394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.196877
Printed all double excitations greater than 0.035207
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7846 %
Double Excitation Contribution (+/-): 0.9458 % / 1.2696 %
||T1||/||T2|| : 6.6437
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 | | 0.641979 |
| 2 2 | 2 1 | 26 | | -0.247524 |
| 3 3 | 1 1 | 30 | | 0.641979 |
| 3 3 | 2 1 | 31 | | -0.247524 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.034372 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | (+) 460 | -0.039198 |
| 3 2 3 2 | 2 1 1 1 | 31 25 | (+) 490 | 0.030006 |
| 3 2 3 2 | 1 2 1 1 | 30 26 | (+) 461 | 0.030006 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | 0.034372 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.197772
Printed all double excitations greater than 0.029769
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6191 %
Double Excitation Contribution (+/-): 0.6755 % / 1.7055 %
||T1||/||T2|| : 6.4032
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 | | -0.654747 |
| 2 2 | 2 1 | 26 | | 0.226669 |
| 3 3 | 1 1 | 30 | | 0.654747 |
| 3 3 | 2 1 | 31 | | -0.226669 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | -0.035732 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | (-) 460 | 0.044173 |
| 3 2 3 2 | 2 1 1 1 | 31 25 | (-) 490 | -0.033261 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | (-) 521 | -0.031589 |
| 3 2 3 2 | 1 2 1 1 | 30 26 | (-) 461 | -0.033261 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | (-) 462 | -0.031589 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | 0.035732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.197605
Printed all double excitations greater than 0.030860
*******************************************************************************
--------------------------
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 0.2262245975 6.1558844405
2 0.2877230909 7.8293435726
3 0.3169619563 8.6249735716
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.893654348638719
@@ 2 2 -106.832155855241908
@@ 2 3 -106.802916989890107
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5545 %
Double Excitation Contribution : 7.4455 %
||T1||/||T2|| : 3.5257
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 | | 0.886610 |
| 1 2 | 2 1 | 12 | | -0.304494 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.073257 |
| 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | 0.098210 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | 0.098408 |
| 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.059594 |
| 2 1 1 1 | 5 4 2 2 | 10 16 | 370 | -0.060742 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | 0.064108 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | 0.082056 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | 0.085728 |
| 4 1 3 1 | 2 3 1 2 | 24 15 | 360 | -0.062017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.192410
Printed all double excitations greater than 0.054573
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5634 %
Double Excitation Contribution : 7.4366 %
||T1||/||T2|| : 3.5280
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 | | 0.913031 |
| 2 1 | 2 2 | 7 | | -0.287844 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.070291 |
| 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.083485 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.095181 |
| 2 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.059448 |
| 2 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.063801 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.080795 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.093474 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | 0.077245 |
| 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | -0.076033 |
| 1 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.059429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.192420
Printed all double excitations greater than 0.054540
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6250 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1283 %
Double Excitation Contribution : 6.8717 %
||T1||/||T2|| : 3.6814
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 | | 0.266038 |
| 1 2 | 2 1 | 12 | | 0.883828 |
| 1 2 | 3 1 | 13 | | 0.234320 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 2 2 | 6 17 | 390 | 0.058032 |
| 2 1 1 1 | 5 5 2 2 | 10 17 | 394 | -0.062155 |
| 1 1 2 1 | 5 5 1 2 | 15 17 | 399 | -0.068324 |
| 1 1 2 1 | 6 5 1 2 | 16 17 | 400 | 0.080406 |
| 1 1 2 1 | 7 5 1 2 | 17 17 | 401 | 0.098785 |
| 1 1 2 1 | 8 5 1 2 | 18 17 | 402 | 0.060176 |
| 1 1 2 1 | 10 5 1 2 | 20 17 | 404 | -0.057235 |
| 1 1 2 1 | 11 5 1 2 | 21 17 | 405 | 0.068845 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | 406 | 0.083197 |
| 4 1 3 1 | 1 5 1 2 | 23 17 | 407 | 0.054591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.193006
Printed all double excitations greater than 0.052428
*******************************************************************************
--------------------------
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 0.2255561306 6.1376945298
2 0.2864667896 7.7951578751
3 0.3135817958 8.5329947274
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.894322815577283
@@ 2 2 -106.833412156548448
@@ 2 3 -106.806297150318869
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3761 %
Double Excitation Contribution (+/-): 0.8178 % / 1.8061 %
||T1||/||T2|| : 6.0919
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 | | 0.901972 |
| 1 2 | 2 1 | 12 | | -0.328888 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | (-) 365 | 0.033018 |
| 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | -0.044932 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | -0.049570 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | (-) 356 | -0.032502 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (+) 371 | 0.036329 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | -0.041646 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | 0.040195 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | -0.043559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.197359
Printed all double excitations greater than 0.032397
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1172 %
Double Excitation Contribution (+/-): 1.0200 % / 1.8628 %
||T1||/||T2|| : 5.8042
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 | | 0.928497 |
| 2 1 | 2 2 | 7 | | -0.310157 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | -0.041006 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | 0.043841 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.047916 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | 0.037761 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | -0.040986 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.043298 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.047413 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | -0.039036 |
| 1 1 2 1 | 12 8 1 1 | 22 8 | (-) 190 | 0.038808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.197096
Printed all double excitations greater than 0.033958
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5293 %
Double Excitation Contribution (+/-): 0.7625 % / 1.7082 %
||T1||/||T2|| : 6.2829
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 | | 0.291136 |
| 1 2 | 2 1 | 12 | | 0.889009 |
| 1 2 | 3 1 | 13 | | 0.249516 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 5 5 1 2 | 15 17 | (-) 399 | 0.031566 |
| 1 1 2 1 | 6 5 1 2 | 16 17 | (-) 400 | -0.040009 |
| 1 1 2 1 | 7 5 1 2 | 17 17 | (-) 401 | -0.046119 |
| 1 1 2 1 | 11 5 1 2 | 21 17 | (+) 405 | 0.031469 |
| 1 1 2 1 | 11 5 1 2 | 21 17 | (-) 405 | -0.034331 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | (+) 406 | 0.036850 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | (-) 406 | -0.041617 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.197514
Printed all double excitations greater than 0.031437
*******************************************************************************
--------------------------
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 0.2262245975 6.1558844405
2 0.2877230909 7.8293435726
3 0.3169619563 8.6249735716
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.893654348638719
@@ 3 2 -106.832155855241908
@@ 3 3 -106.802916989890093
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5545 %
Double Excitation Contribution : 7.4455 %
||T1||/||T2|| : 3.5257
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 | | 0.886610 |
| 1 3 | 2 1 | 14 | | -0.304494 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 7 1 2 | 1 19 | 433 | -0.060742 |
| 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | 0.082056 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | 0.085728 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.073257 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | 0.098210 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | 0.098408 |
| 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.059594 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | 0.064108 |
| 1 1 3 1 | 8 6 1 2 | 20 18 | 428 | -0.062017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.192410
Printed all double excitations greater than 0.054573
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5634 %
Double Excitation Contribution : 7.4366 %
||T1||/||T2|| : 3.5280
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 | | 0.913031 |
| 3 1 | 2 2 | 7 | | -0.287844 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.063801 |
| 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.080795 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.093474 |
| 3 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.059429 |
| 3 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.070291 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.083485 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.095181 |
| 4 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.059448 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | 0.077245 |
| 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | -0.076033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.192420
Printed all double excitations greater than 0.054540
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6250 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1283 %
Double Excitation Contribution : 6.8717 %
||T1||/||T2|| : 3.6814
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 | | 0.266038 |
| 1 3 | 2 1 | 14 | | 0.883828 |
| 1 3 | 3 1 | 15 | | 0.234320 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 8 1 2 | 2 20 | 458 | 0.058032 |
| 3 1 1 1 | 1 8 2 2 | 6 20 | 462 | -0.062155 |
| 4 1 2 1 | 1 8 1 2 | 11 20 | 467 | -0.057235 |
| 4 1 2 1 | 2 8 1 2 | 12 20 | 468 | 0.068845 |
| 1 1 3 1 | 1 8 1 2 | 13 20 | 469 | 0.083197 |
| 1 1 3 1 | 2 8 1 2 | 14 20 | 470 | 0.054591 |
| 1 1 3 1 | 4 8 1 2 | 16 20 | 472 | -0.068324 |
| 1 1 3 1 | 5 8 1 2 | 17 20 | 473 | 0.080406 |
| 1 1 3 1 | 6 8 1 2 | 18 20 | 474 | 0.098785 |
| 1 1 3 1 | 7 8 1 2 | 19 20 | 475 | 0.060176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.193006
Printed all double excitations greater than 0.052428
*******************************************************************************
--------------------------
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 0.2255561306 6.1376945298
2 0.2864667896 7.7951578751
3 0.3135817958 8.5329947274
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.894322815577283
@@ 3 2 -106.833412156548448
@@ 3 3 -106.806297150318869
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3761 %
Double Excitation Contribution (+/-): 0.8178 % / 1.8061 %
||T1||/||T2|| : 6.0919
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 | | 0.901972 |
| 1 3 | 2 1 | 14 | | -0.328888 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | -0.041646 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | -0.043559 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | (-) 438 | 0.033018 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | -0.044932 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | -0.049570 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | (-) 424 | -0.032502 |
| 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | -0.040195 |
| 2 1 3 2 | 4 8 1 1 | 13 18 | (+) 1067 | -0.036329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.197359
Printed all double excitations greater than 0.032397
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1172 %
Double Excitation Contribution (+/-): 1.0200 % / 1.8628 %
||T1||/||T2|| : 5.8042
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 | | 0.928497 |
| 3 1 | 2 2 | 7 | | -0.310157 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | -0.040986 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.047413 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | -0.041006 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.043841 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.047916 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | -0.039036 |
| 1 1 3 1 | 10 8 1 1 | 22 8 | (-) 190 | 0.038808 |
| 3 2 2 1 | 1 3 1 2 | 5 8 | (+) 919 | -0.037761 |
| 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | -0.043298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.197096
Printed all double excitations greater than 0.033958
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5293 %
Double Excitation Contribution (+/-): 0.7625 % / 1.7082 %
||T1||/||T2|| : 6.2829
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 | | 0.291136 |
| 1 3 | 2 1 | 14 | | 0.889009 |
| 1 3 | 3 1 | 15 | | 0.249516 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 2 8 1 2 | 12 20 | (-) 468 | -0.034331 |
| 1 1 3 1 | 1 8 1 2 | 13 20 | (-) 469 | -0.041617 |
| 1 1 3 1 | 4 8 1 2 | 16 20 | (-) 472 | 0.031566 |
| 1 1 3 1 | 5 8 1 2 | 17 20 | (-) 473 | -0.040009 |
| 1 1 3 1 | 6 8 1 2 | 18 20 | (-) 474 | -0.046119 |
| 2 1 3 2 | 5 8 1 1 | 14 18 | (+) 1068 | -0.031469 |
| 2 1 3 2 | 1 10 1 1 | 10 20 | (+) 1092 | -0.036850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.197514
Printed all double excitations greater than 0.031437
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1066
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 11
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2968145241 8.0767340557
2 0.2982917590 8.1169316607
3 0.4001681633 10.8891296400
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.823064421996477
@@ 4 2 -106.821587187147614
@@ 4 3 -106.719710782847898
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7751 %
Double Excitation Contribution : 7.2249 %
||T1||/||T2|| : 3.5834
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 | | 0.645172 |
| 2 3 | 2 1 | 11 | | -0.206564 |
| 3 2 | 1 1 | 5 | | 0.645184 |
| 3 2 | 2 1 | 6 | | -0.206569 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 3 12 1 1 | 7 12 | 737 | -0.053783 |
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | 0.064500 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.071196 |
| 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | 0.057100 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.063078 |
| 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | 0.057099 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.063077 |
| 2 1 3 1 | 5 12 1 2 | 14 24 | 912 | -0.053782 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.064500 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.071194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.192640
Printed all double excitations greater than 0.053758
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0840 %
Double Excitation Contribution : 6.9160 %
||T1||/||T2|| : 3.6687
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 | | 0.646780 |
| 2 3 | 2 1 | 11 | | -0.205217 |
| 3 2 | 1 1 | 5 | | -0.646714 |
| 3 2 | 2 1 | 6 | | 0.205196 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.063043 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.070974 |
| 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | -0.056822 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.063261 |
| 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | 0.056828 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.063267 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.063049 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.070982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.192960
Printed all double excitations greater than 0.052596
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0327 %
Double Excitation Contribution : 6.9673 %
||T1||/||T2|| : 3.6542
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 | | 0.204099 |
| 2 3 | 2 1 | 11 | | 0.646730 |
| 3 2 | 1 1 | 5 | | 0.204116 |
| 3 2 | 2 1 | 6 | | 0.646783 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 15 | 773 | 0.066983 |
| 3 1 2 1 | 1 3 1 2 | 5 15 | 777 | 0.062677 |
| 3 1 2 1 | 2 3 1 2 | 6 15 | 778 | 0.059476 |
| 2 1 3 1 | 5 2 1 2 | 14 14 | 772 | 0.068170 |
| 4 2 1 2 | 2 3 1 1 | 2 27 | 942 | 0.062673 |
| 4 2 1 2 | 1 3 2 1 | 3 27 | 943 | 0.059471 |
| 3 2 2 2 | 3 3 1 1 | 7 27 | 947 | 0.068166 |
| 3 2 2 2 | 4 3 1 1 | 8 27 | 948 | 0.066977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.192907
Printed all double excitations greater than 0.052791
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2118
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 11
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2947568680 8.0207423829
2 0.2977464440 8.1020928839
3 0.3976113056 10.8195540031
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.825122078173564
@@ 4 2 -106.822132502176217
@@ 4 3 -106.722267640538220
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6191 %
Double Excitation Contribution (+/-): 0.6755 % / 1.7054 %
||T1||/||T2|| : 6.4032
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 | | 0.654743 |
| 2 3 | 2 1 | 11 | | -0.226659 |
| 3 2 | 1 1 | 5 | | 0.654757 |
| 3 2 | 2 1 | 6 | | -0.226663 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | -0.031471 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.035718 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | -0.031608 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | -0.031608 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | -0.031470 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.035717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.197605
Printed all double excitations greater than 0.030860
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4728 %
Double Excitation Contribution (+/-): 0.7062 % / 1.8210 %
||T1||/||T2|| : 6.2104
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 | | -0.660853 |
| 2 3 | 2 1 | 11 | | 0.212445 |
| 3 2 | 1 1 | 5 | | 0.660896 |
| 3 2 | 2 1 | 6 | | -0.212458 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | -0.032816 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.036468 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | -0.032078 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | 0.032076 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | 0.032814 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.036466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.197457
Printed all double excitations greater than 0.031794
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5904 %
Double Excitation Contribution (+/-): 0.7130 % / 1.6967 %
||T1||/||T2|| : 6.3640
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 | | 0.225431 |
| 2 3 | 2 1 | 11 | | 0.654152 |
| 3 2 | 1 1 | 5 | | 0.225469 |
| 3 2 | 2 1 | 6 | | 0.654246 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 15 | (-) 773 | -0.033254 |
| 3 2 2 2 | 4 3 1 1 | 8 27 | (-) 948 | -0.033250 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.197576
Printed all double excitations greater than 0.031046
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 : -107.1198789461436292
Iter. 1: Coupled cluster CCSD energy : -107.1132675984859759
Iter. 2: Coupled cluster CCSD energy : -107.1153684658301017
Iter. 3: Coupled cluster CCSD energy : -107.1165506426804654
Iter. 4: Coupled cluster CCSD energy : -107.1164796447791190
Iter. 5: Coupled cluster CCSD energy : -107.1164572508660768
Iter. 6: Coupled cluster CCSD energy : -107.1164404547879911
Iter. 7: Coupled cluster CCSD energy : -107.1164329748080490
Iter. 8: Coupled cluster CCSD energy : -107.1164306950196732
Iter. 9: Coupled cluster CCSD energy : -107.1164308244566996
Iter. 10: Coupled cluster CCSD energy : -107.1164308529632763
Iter. 11: Coupled cluster CCSD energy : -107.1164308623222468
CCSD energy converged to within 0.10D-07 is -107.116430862322
Final 2-norm of the CC vector function: 1.64997622D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9094788039
Total RSTAR energy: -107.1198789461
Total CCSD energy: -107.1164308623
+--------------------------------------------+
! 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 0.2552867663 6.9467062814
2 0.3226181171 8.7788855386
3 0.3393851998 9.2351410672
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.861144096025797
@@ 1 2 -106.793812745181981
@@ 1 3 -106.777045662512734
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4940 %
Double Excitation Contribution : 4.5060 %
||T1||/||T2|| : 4.6035
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 | | 0.880035 |
| 1 1 | 2 2 | 14 | | -0.351185 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | 0.050581 |
| 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | -0.067821 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | 0.053299 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.066721 |
| 2 1 2 1 | 4 1 1 2 | 28 13 | 391 | 0.050037 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | 0.053299 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.066721 |
| 3 1 3 1 | 4 1 1 2 | 33 13 | 541 | 0.050037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.195442
Printed all double excitations greater than 0.042455
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5158 %
Double Excitation Contribution : 4.4842 %
||T1||/||T2|| : 4.6153
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 | | 0.634886 |
| 2 2 | 2 1 | 26 | | -0.255494 |
| 3 3 | 1 1 | 30 | | -0.634886 |
| 3 3 | 2 1 | 31 | | 0.255494 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | 0.059335 |
| 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | 0.064529 |
| 2 2 2 2 | 4 1 1 1 | 28 25 | 403 | 0.043204 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | 0.043514 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | -0.043514 |
| 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | -0.059335 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | -0.064529 |
| 3 3 3 3 | 4 1 1 1 | 33 30 | 558 | -0.043204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.195464
Printed all double excitations greater than 0.042352
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4600 %
Double Excitation Contribution : 4.5400 %
||T1||/||T2|| : 4.5855
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 | | 0.522845 |
| 2 2 | 1 1 | 25 | | 0.536246 |
| 3 3 | 1 1 | 30 | | 0.536246 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | 0.044558 |
| 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | 0.051130 |
| 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | 0.044558 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | 0.051130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9261
Printed all single excitations greater than 0.195407
Printed all double excitations greater than 0.042614
--------------------------
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 0.2534492227 6.8967041774
2 0.3115428311 8.4775116759
3 0.3186765295 8.6716294834
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.862981639591240
@@ 1 2 -106.804888031185783
@@ 1 3 -106.797754332803564
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8967 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3674 %
Double Excitation Contribution (+/-): 0.5003 % / 1.1323 %
||T1||/||T2|| : 7.7623
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 | | 0.884365 |
| 1 1 | 2 2 | 14 | | -0.367652 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 2 2 | 20 13 | (-) 203 | -0.033948 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | 0.026965 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | 0.027518 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.033640 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | 0.026965 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | 0.027518 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.033640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.198361
Printed all double excitations greater than 0.025554
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7290 %
Double Excitation Contribution (+/-): 0.4933 % / 0.7777 %
||T1||/||T2|| : 8.8136
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 | | 0.615832 |
| 2 2 | 2 1 | 26 | | -0.300125 |
| 3 3 | 1 1 | 30 | | 0.615832 |
| 3 3 | 2 1 | 31 | | -0.300125 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.025927 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | 0.025927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.198725
Printed all double excitations greater than 0.022547
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6716 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6153 %
Double Excitation Contribution (+/-): 0.2944 % / 1.0903 %
||T1||/||T2|| : 8.4392
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 | | -0.633756 |
| 2 2 | 2 1 | 26 | | 0.278294 |
| 3 3 | 1 1 | 30 | | 0.633756 |
| 3 3 | 2 1 | 31 | | -0.278294 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | -0.027343 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | (-) 460 | 0.025660 |
| 3 2 3 2 | 2 1 1 1 | 31 25 | (-) 490 | -0.024091 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | (-) 521 | -0.025378 |
| 3 2 3 2 | 1 2 1 1 | 30 26 | (-) 461 | -0.024091 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | (-) 462 | -0.025378 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | 0.027343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.198611
Printed all double excitations greater than 0.023534
*******************************************************************************
--------------------------
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 0.2558889728 6.9630931539
2 0.3236568972 8.8071521827
3 0.3441446475 9.3646522281
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.860541889525294
@@ 2 2 -106.792773965094639
@@ 2 3 -106.772286214779939
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2479 %
Double Excitation Contribution : 4.7521 %
||T1||/||T2|| : 4.4770
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 | | 0.883102 |
| 1 2 | 2 1 | 12 | | -0.343530 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.045169 |
| 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | 0.068738 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | 0.084070 |
| 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.060863 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | 0.054022 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | 0.065497 |
| 1 1 2 1 | 3 4 1 2 | 13 16 | 373 | 0.046819 |
| 4 1 3 1 | 2 3 1 2 | 24 15 | 360 | -0.049542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.195190
Printed all double excitations greater than 0.043599
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5266 %
Double Excitation Contribution : 4.4734 %
||T1||/||T2|| : 4.6211
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 | | 0.893553 |
| 2 1 | 2 2 | 7 | | -0.370946 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.054379 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.069289 |
| 2 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.050700 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.051259 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.066886 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | 0.048869 |
| 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | -0.067455 |
| 1 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.050028 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.195475
Printed all double excitations greater than 0.042301
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5081 %
Double Excitation Contribution : 4.4919 %
||T1||/||T2|| : 4.6111
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 | | 0.298066 |
| 1 2 | 2 1 | 12 | | 0.868398 |
| 1 2 | 3 1 | 13 | | 0.285779 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 10 17 | 394 | -0.049291 |
| 1 1 2 1 | 5 5 1 2 | 15 17 | 399 | -0.043379 |
| 1 1 2 1 | 6 5 1 2 | 16 17 | 400 | 0.059760 |
| 1 1 2 1 | 7 5 1 2 | 17 17 | 401 | 0.082656 |
| 1 1 2 1 | 8 5 1 2 | 18 17 | 402 | 0.060758 |
| 1 1 2 1 | 11 5 1 2 | 21 17 | 405 | 0.046394 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | 406 | 0.062272 |
| 4 1 3 1 | 1 5 1 2 | 23 17 | 407 | 0.046883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.195456
Printed all double excitations greater than 0.042388
*******************************************************************************
--------------------------
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 0.2529980947 6.8844283591
2 0.3211157974 8.7380053387
3 0.3398204041 9.2469835778
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.863432767627771
@@ 2 2 -106.795315064929994
@@ 2 3 -106.776610458241478
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4776 %
Double Excitation Contribution (+/-): 0.3694 % / 1.1530 %
||T1||/||T2|| : 8.0428
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 | | 0.884077 |
| 1 2 | 2 1 | 12 | | -0.374759 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | -0.032041 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | -0.041111 |
| 2 1 1 1 | 3 4 2 2 | 8 16 | (-) 368 | -0.030233 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | -0.027406 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | 0.027109 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | -0.033046 |
| 4 1 3 1 | 2 3 1 2 | 24 15 | (-) 360 | 0.024870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.198472
Printed all double excitations greater than 0.024677
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7380 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4746 %
Double Excitation Contribution (+/-): 0.4394 % / 1.0860 %
||T1||/||T2|| : 8.0347
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 | | 0.895268 |
| 2 1 | 2 2 | 7 | | -0.396144 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | -0.025370 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | 0.026532 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.033907 |
| 2 1 1 1 | 1 9 2 1 | 6 9 | (-) 198 | -0.025138 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | -0.025837 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.027916 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.033656 |
| 1 1 2 1 | 12 8 1 1 | 22 8 | (-) 190 | 0.033999 |
| 1 1 2 1 | 1 9 1 1 | 11 9 | (-) 203 | -0.025090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.198469
Printed all double excitations greater than 0.024702
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5541 %
Double Excitation Contribution (+/-): 0.3458 % / 1.1001 %
||T1||/||T2|| : 8.2561
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 | | 0.335320 |
| 1 2 | 2 1 | 12 | | 0.857956 |
| 1 2 | 3 1 | 13 | | 0.301079 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 10 17 | (-) 394 | 0.024401 |
| 1 1 2 1 | 6 5 1 2 | 16 17 | (-) 400 | -0.029201 |
| 1 1 2 1 | 7 5 1 2 | 17 17 | (-) 401 | -0.038177 |
| 1 1 2 1 | 8 5 1 2 | 18 17 | (-) 402 | -0.029689 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | (+) 406 | 0.024234 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | (-) 406 | -0.031118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.198549
Printed all double excitations greater than 0.024049
*******************************************************************************
--------------------------
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 0.2558889728 6.9630931539
2 0.3236568972 8.8071521827
3 0.3441446475 9.3646522281
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.860541889525294
@@ 3 2 -106.792773965094639
@@ 3 3 -106.772286214779925
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2479 %
Double Excitation Contribution : 4.7521 %
||T1||/||T2|| : 4.4770
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 | | 0.883102 |
| 1 3 | 2 1 | 14 | | -0.343530 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | 0.054022 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | 0.065497 |
| 3 1 1 1 | 4 7 1 2 | 4 19 | 436 | 0.046819 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.045169 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | 0.068738 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | 0.084070 |
| 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.060863 |
| 1 1 3 1 | 8 6 1 2 | 20 18 | 428 | -0.049542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.195190
Printed all double excitations greater than 0.043599
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5266 %
Double Excitation Contribution : 4.4734 %
||T1||/||T2|| : 4.6211
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 | | 0.893553 |
| 3 1 | 2 2 | 7 | | -0.370946 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.051259 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.066886 |
| 3 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.050028 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.054379 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.069289 |
| 4 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.050700 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | 0.048869 |
| 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | -0.067455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.195475
Printed all double excitations greater than 0.042301
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5081 %
Double Excitation Contribution : 4.4919 %
||T1||/||T2|| : 4.6111
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 | | 0.298066 |
| 1 3 | 2 1 | 14 | | 0.868398 |
| 1 3 | 3 1 | 15 | | 0.285779 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 8 2 2 | 6 20 | 462 | -0.049291 |
| 4 1 2 1 | 2 8 1 2 | 12 20 | 468 | 0.046394 |
| 1 1 3 1 | 1 8 1 2 | 13 20 | 469 | 0.062272 |
| 1 1 3 1 | 2 8 1 2 | 14 20 | 470 | 0.046883 |
| 1 1 3 1 | 4 8 1 2 | 16 20 | 472 | -0.043379 |
| 1 1 3 1 | 5 8 1 2 | 17 20 | 473 | 0.059760 |
| 1 1 3 1 | 6 8 1 2 | 18 20 | 474 | 0.082656 |
| 1 1 3 1 | 7 8 1 2 | 19 20 | 475 | 0.060758 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.195456
Printed all double excitations greater than 0.042388
*******************************************************************************
--------------------------
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 0.2529980947 6.8844283591
2 0.3211157974 8.7380053387
3 0.3398204041 9.2469835778
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.863432767627771
@@ 3 2 -106.795315064929994
@@ 3 3 -106.776610458241478
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4776 %
Double Excitation Contribution (+/-): 0.3694 % / 1.1530 %
||T1||/||T2|| : 8.0428
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 | | 0.884077 |
| 1 3 | 2 1 | 14 | | -0.374759 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | -0.027406 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | -0.033046 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | -0.032041 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | -0.041111 |
| 3 1 1 1 | 4 7 2 2 | 9 19 | (-) 441 | -0.030233 |
| 1 1 3 1 | 8 6 1 2 | 20 18 | (-) 428 | 0.024870 |
| 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | -0.027109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.198472
Printed all double excitations greater than 0.024677
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7380 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4746 %
Double Excitation Contribution (+/-): 0.4394 % / 1.0860 %
||T1||/||T2|| : 8.0347
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 | | 0.895268 |
| 3 1 | 2 2 | 7 | | -0.396144 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | -0.025837 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.033656 |
| 3 1 1 1 | 1 9 2 1 | 6 9 | (-) 198 | -0.025090 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | -0.025370 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.026532 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.033907 |
| 4 1 2 1 | 1 9 1 1 | 11 9 | (-) 203 | -0.025138 |
| 1 1 3 1 | 10 8 1 1 | 22 8 | (-) 190 | 0.033999 |
| 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | -0.027916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.198469
Printed all double excitations greater than 0.024702
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5541 %
Double Excitation Contribution (+/-): 0.3458 % / 1.1001 %
||T1||/||T2|| : 8.2561
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 | | 0.335320 |
| 1 3 | 2 1 | 14 | | 0.857956 |
| 1 3 | 3 1 | 15 | | 0.301079 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 8 2 2 | 6 20 | (-) 462 | 0.024401 |
| 1 1 3 1 | 1 8 1 2 | 13 20 | (-) 469 | -0.031118 |
| 1 1 3 1 | 5 8 1 2 | 17 20 | (-) 473 | -0.029201 |
| 1 1 3 1 | 6 8 1 2 | 18 20 | (-) 474 | -0.038177 |
| 1 1 3 1 | 7 8 1 2 | 19 20 | (-) 475 | -0.029689 |
| 2 1 3 2 | 1 10 1 1 | 10 20 | (+) 1092 | -0.024234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.198549
Printed all double excitations greater than 0.024049
*******************************************************************************
--------------------------
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 0.3226182183 8.7788882903
2 0.3240603907 8.8181317984
3 0.4255371212 11.5794540998
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.793812644060139
@@ 4 2 -106.792370471628004
@@ 4 3 -106.690893741151186
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2111 %
Double Excitation Contribution : 4.7889 %
||T1||/||T2|| : 4.4589
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 | | 0.633876 |
| 2 3 | 2 1 | 11 | | -0.255079 |
| 3 2 | 1 1 | 5 | | 0.633875 |
| 3 2 | 2 1 | 6 | | -0.255079 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | 0.047001 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.059646 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.048227 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.048227 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.047001 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.059646 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.195152
Printed all double excitations greater than 0.043767
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4928 %
Double Excitation Contribution : 4.5072 %
||T1||/||T2|| : 4.6029
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 | | 0.635008 |
| 2 3 | 2 1 | 11 | | -0.254902 |
| 3 2 | 1 1 | 5 | | -0.635008 |
| 3 2 | 2 1 | 6 | | 0.254902 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.045163 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.058878 |
| 2 1 3 1 | 1 12 1 1 | 10 12 | 740 | -0.042778 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.048031 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.048031 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.045163 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.058878 |
| 4 2 1 2 | 1 1 2 1 | 3 25 | 915 | 0.042778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.195441
Printed all double excitations greater than 0.042460
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.5795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2844 %
Double Excitation Contribution : 4.7156 %
||T1||/||T2|| : 4.4951
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 | | 0.266285 |
| 2 3 | 2 1 | 11 | | 0.630763 |
| 3 2 | 1 1 | 5 | | 0.266291 |
| 3 2 | 2 1 | 6 | | 0.630778 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 15 | 773 | 0.059338 |
| 3 1 2 1 | 1 3 1 2 | 5 15 | 777 | 0.045714 |
| 3 1 2 1 | 2 3 1 2 | 6 15 | 778 | 0.048325 |
| 2 1 3 1 | 5 2 1 2 | 14 14 | 772 | 0.051590 |
| 4 2 1 2 | 2 3 1 1 | 2 27 | 942 | 0.045713 |
| 4 2 1 2 | 1 3 2 1 | 3 27 | 943 | 0.048324 |
| 3 2 2 2 | 3 3 1 1 | 7 27 | 947 | 0.051588 |
| 3 2 2 2 | 4 3 1 1 | 8 27 | 948 | 0.059337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.195227
Printed all double excitations greater than 0.043431
*******************************************************************************
--------------------------
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 0.3186716477 8.6714966431
2 0.3233966380 8.8000701695
3 0.4224241398 11.4947455684
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.797759214595601
@@ 4 2 -106.793034224297671
@@ 4 3 -106.694006722493555
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6153 %
Double Excitation Contribution (+/-): 0.2944 % / 1.0903 %
||T1||/||T2|| : 8.4390
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 | | 0.633754 |
| 2 3 | 2 1 | 11 | | -0.278291 |
| 3 2 | 1 1 | 5 | | 0.633754 |
| 3 2 | 2 1 | 6 | | -0.278292 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.029305 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.029305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.198610
Printed all double excitations greater than 0.023535
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5263 %
Double Excitation Contribution (+/-): 0.3090 % / 1.1647 %
||T1||/||T2|| : 8.1765
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 | | -0.643610 |
| 2 3 | 2 1 | 11 | | 0.261503 |
| 3 2 | 1 1 | 5 | | 0.643609 |
| 3 2 | 2 1 | 6 | | -0.261503 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.030191 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.030191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.198521
Printed all double excitations greater than 0.024280
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.4947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5409 %
Double Excitation Contribution (+/-): 0.3318 % / 1.1273 %
||T1||/||T2|| : 8.2179
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 | | 0.293313 |
| 2 3 | 2 1 | 11 | | 0.628498 |
| 3 2 | 1 1 | 5 | | 0.293313 |
| 3 2 | 2 1 | 6 | | 0.628497 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 15 | (-) 773 | -0.028753 |
| 3 2 2 2 | 4 3 1 1 | 8 27 | (-) 948 | -0.028753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.198536
Printed all double excitations greater than 0.024159
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 : -107.1164308623222468
Iter. 1: Coupled cluster CC3 energy : -107.1201253900670878
Iter. 2: Coupled cluster CC3 energy : -107.1196641418689666
Iter. 3: Coupled cluster CC3 energy : -107.1197613644135203
Iter. 4: Coupled cluster CC3 energy : -107.1197942109067895
Iter. 5: Coupled cluster CC3 energy : -107.1198008911656387
Iter. 6: Coupled cluster CC3 energy : -107.1198003526059637
Iter. 7: Coupled cluster CC3 energy : -107.1198002411135661
Iter. 8: Coupled cluster CC3 energy : -107.1198002421321718
CC3 energy converged to within 0.10D-07 is -107.119800242132
Final 2-norm of the CC vector function: 3.94392071D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9094788039
Total RSTAR energy: -107.1164308623
Total CC3 energy: -107.1198002421
+--------------------------------------------+
! 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= 0.339385
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2523621188 6.8671225737
2 0.3238869459 8.8134121245
3 0.3387512283 9.2178898248
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.867438123370903
@@ 1 2 -106.795913296269575
@@ 1 3 -106.781049013833510
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1444 %
Double Excitation Contribution : 8.8556 %
||T1||/||T2|| : 3.2082
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 | | 0.862671 |
| 1 1 | 2 2 | 14 | | -0.332727 |
| 1 1 | 3 2 | 15 | | 0.198034 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | 0.079176 |
| 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | -0.069101 |
| 2 1 2 1 | 1 1 1 2 | 25 13 | 313 | -0.069202 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | 0.094651 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.100884 |
| 3 1 3 1 | 1 1 1 2 | 30 13 | 448 | -0.069202 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | 0.094651 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.100884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.190939
Printed all double excitations greater than 0.059517
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8134 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8281 %
Double Excitation Contribution : 7.1719 %
||T1||/||T2|| : 3.5977
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 | | 0.624583 |
| 2 2 | 2 1 | 26 | | -0.254698 |
| 3 3 | 1 1 | 30 | | -0.624583 |
| 3 3 | 2 1 | 31 | | 0.254698 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | 0.084397 |
| 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | 0.081840 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | 0.061041 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | -0.061041 |
| 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | -0.084397 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | -0.081840 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.192695
Printed all double excitations greater than 0.053561
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7068 %
Double Excitation Contribution : 8.2932 %
||T1||/||T2|| : 3.3254
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 | | 0.408755 |
| 2 2 | 1 1 | 25 | | 0.577429 |
| 3 3 | 1 1 | 30 | | 0.577429 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | 0.073016 |
| 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | 0.072846 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | 460 | -0.083719 |
| 3 2 3 2 | 2 1 1 1 | 31 25 | 490 | 0.064648 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | 0.060881 |
| 3 2 3 2 | 1 2 1 1 | 30 26 | 461 | 0.064648 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | 0.060881 |
| 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | 0.073016 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | 0.072846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9370
Printed all single excitations greater than 0.191527
Printed all double excitations greater than 0.057596
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= 0.338751
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.252362 6.867120
2 0.323886 8.813395
3 0.338751 9.217877
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.781049474168725
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1444 %
Double Excitation Contribution : 8.8556 %
||T1||/||T2|| : 3.2082
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 | | 0.862671 |
| 1 1 | 2 2 | 14 | | -0.332728 |
| 1 1 | 3 2 | 15 | | 0.198033 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | 0.079176 |
| 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | -0.069101 |
| 2 1 2 1 | 1 1 1 2 | 25 13 | 313 | -0.069202 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | 0.094651 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.100884 |
| 3 1 3 1 | 1 1 1 2 | 30 13 | 448 | -0.069202 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | 0.094651 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.100884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.190939
Printed all double excitations greater than 0.059517
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8134 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8281 %
Double Excitation Contribution : 7.1719 %
||T1||/||T2|| : 3.5977
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 | | 0.624583 |
| 2 2 | 2 1 | 26 | | -0.254698 |
| 3 3 | 1 1 | 30 | | -0.624583 |
| 3 3 | 2 1 | 31 | | 0.254698 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | 0.084397 |
| 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | 0.081840 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | 0.061041 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | -0.061041 |
| 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | -0.084397 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | -0.081840 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.192695
Printed all double excitations greater than 0.053561
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7068 %
Double Excitation Contribution : 8.2932 %
||T1||/||T2|| : 3.3254
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 | | 0.408754 |
| 2 2 | 1 1 | 25 | | 0.577429 |
| 3 3 | 1 1 | 30 | | 0.577429 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | 0.073016 |
| 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | 0.072846 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | 460 | -0.083719 |
| 3 2 3 2 | 2 1 1 1 | 31 25 | 490 | 0.064648 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | 0.060881 |
| 3 2 3 2 | 1 2 1 1 | 30 26 | 461 | 0.064648 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | 0.060881 |
| 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | 0.073016 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | 0.072846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9370
Printed all single excitations greater than 0.191527
Printed all double excitations greater than 0.057596
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= 0.323886
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.252415 6.868555
2 0.323900 8.813760
Converged root to diff. -0.000013 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.795900526251444
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2064 %
Double Excitation Contribution : 8.7936 %
||T1||/||T2|| : 3.2205
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 | | 0.862974 |
| 1 1 | 2 2 | 14 | | -0.332831 |
| 1 1 | 3 2 | 15 | | 0.198080 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | 0.078849 |
| 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | -0.069127 |
| 2 1 2 1 | 1 1 1 2 | 25 13 | 313 | -0.068717 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | 0.094144 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.100537 |
| 3 1 3 1 | 1 1 1 2 | 30 13 | 448 | -0.068717 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | 0.094144 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.100537 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.191004
Printed all double excitations greater than 0.059308
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8580 %
Double Excitation Contribution : 7.1420 %
||T1||/||T2|| : 3.6058
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 | | 0.624720 |
| 2 2 | 2 1 | 26 | | -0.254652 |
| 3 3 | 1 1 | 30 | | -0.624720 |
| 3 3 | 2 1 | 31 | | 0.254652 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | 0.084146 |
| 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | 0.081708 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | 0.060875 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | -0.060875 |
| 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | -0.084146 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | -0.081708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.192726
Printed all double excitations greater than 0.053449
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.252415
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.252676 6.875659
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.252676
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.252676 6.875664
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 -106.867124245871977
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8757 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4695 %
Double Excitation Contribution : 8.5305 %
||T1||/||T2|| : 3.2746
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 | | 0.864016 |
| 1 1 | 2 2 | 14 | | -0.333903 |
| 1 1 | 3 2 | 15 | | 0.197970 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | 0.077440 |
| 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | -0.069238 |
| 2 1 2 1 | 1 1 1 2 | 25 13 | 313 | -0.066607 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | 0.091914 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.098998 |
| 3 1 3 1 | 1 1 1 2 | 30 13 | 448 | -0.066607 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | 0.091914 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.098998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.191279
Printed all double excitations greater than 0.058414
--------------------------
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= 0.318677
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2510238413 6.8307061904
2 0.3145966330 8.5606098526
3 0.3208291139 8.7302042850
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.868776400870786
@@ 1 2 -106.805203609098768
@@ 1 3 -106.798971128198303
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3911 %
Double Excitation Contribution (+/-): 1.3203 % / 2.2886 %
||T1||/||T2|| : 5.1681
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 | | 0.880284 |
| 1 1 | 2 2 | 14 | | -0.351254 |
| 1 1 | 3 2 | 15 | | 0.200812 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | 0.038402 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | 0.043413 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | 0.048140 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | 0.044738 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.051313 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | 0.043413 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | 0.048140 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | 0.044738 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.051313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.196358
Printed all double excitations greater than 0.037994
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8077 %
Double Excitation Contribution (+/-): 1.0122 % / 1.1801 %
||T1||/||T2|| : 6.6795
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 | | 0.614821 |
| 2 2 | 2 1 | 26 | | -0.296681 |
| 3 3 | 1 1 | 30 | | 0.614821 |
| 3 3 | 2 1 | 31 | | -0.296681 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.033996 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | (+) 460 | -0.039727 |
| 3 2 3 2 | 2 1 1 1 | 31 25 | (+) 490 | 0.034280 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | (+) 521 | 0.030272 |
| 3 2 3 2 | 1 2 1 1 | 30 26 | (+) 461 | 0.034280 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | (+) 462 | 0.030272 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | 0.033996 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.197796
Printed all double excitations greater than 0.029613
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6155 %
Double Excitation Contribution (+/-): 0.5316 % / 1.8529 %
||T1||/||T2|| : 6.3983
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 | | -0.630696 |
| 2 2 | 2 1 | 26 | | 0.276627 |
| 3 3 | 1 1 | 30 | | 0.630696 |
| 3 3 | 2 1 | 31 | | -0.276627 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | -0.035808 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | (-) 460 | 0.044009 |
| 3 2 3 2 | 2 1 1 1 | 31 25 | (-) 490 | -0.037915 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | (-) 521 | -0.034877 |
| 3 2 3 2 | 1 2 1 1 | 30 26 | (-) 461 | -0.037915 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | (-) 462 | -0.034877 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | 0.035808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.197601
Printed all double excitations greater than 0.030884
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= 0.320829
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.251009 6.830312
2 0.314611 8.560998
3 0.320844 8.730604
Converged root to diff. -0.000015 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.798956453457421
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8303 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3870 %
Double Excitation Contribution (+/-): 1.3222 % / 2.2908 %
||T1||/||T2|| : 5.1650
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 | | 0.880266 |
| 1 1 | 2 2 | 14 | | -0.351246 |
| 1 1 | 3 2 | 15 | | 0.200793 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | 0.038429 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | 0.043451 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | 0.048178 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | 0.044769 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.051333 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | 0.043451 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | 0.048178 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | 0.044769 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.051333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.196354
Printed all double excitations greater than 0.038016
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8077 %
Double Excitation Contribution (+/-): 1.0122 % / 1.1801 %
||T1||/||T2|| : 6.6794
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 | | 0.614823 |
| 2 2 | 2 1 | 26 | | -0.296682 |
| 3 3 | 1 1 | 30 | | 0.614823 |
| 3 3 | 2 1 | 31 | | -0.296682 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.033996 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | (+) 460 | -0.039726 |
| 3 2 3 2 | 2 1 1 1 | 31 25 | (+) 490 | 0.034280 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | (+) 521 | 0.030272 |
| 3 2 3 2 | 1 2 1 1 | 30 26 | (+) 461 | 0.034280 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | (+) 462 | 0.030272 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | 0.033996 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.197796
Printed all double excitations greater than 0.029613
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7306 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6155 %
Double Excitation Contribution (+/-): 0.5316 % / 1.8529 %
||T1||/||T2|| : 6.3983
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 | | -0.630696 |
| 2 2 | 2 1 | 26 | | 0.276627 |
| 3 3 | 1 1 | 30 | | 0.630696 |
| 3 3 | 2 1 | 31 | | -0.276627 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | -0.035808 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | (-) 460 | 0.044009 |
| 3 2 3 2 | 2 1 1 1 | 31 25 | (-) 490 | -0.037915 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | (-) 521 | -0.034877 |
| 3 2 3 2 | 1 2 1 1 | 30 26 | (-) 461 | -0.037915 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | (-) 462 | -0.034877 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | 0.035808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.197601
Printed all double excitations greater than 0.030884
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= 0.314611
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.251049 6.831396
2 0.314597 8.560614
Converged root to diff. 0.000014 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.805203455834530
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3984 %
Double Excitation Contribution (+/-): 1.3177 % / 2.2838 %
||T1||/||T2|| : 5.1736
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 | | 0.880350 |
| 1 1 | 2 2 | 14 | | -0.351216 |
| 1 1 | 3 2 | 15 | | 0.200772 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | 0.038349 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | 0.043359 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | 0.048076 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | 0.044704 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.051263 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | 0.043359 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | 0.048076 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | 0.044704 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.051263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.196365
Printed all double excitations greater than 0.037956
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8105 %
Double Excitation Contribution (+/-): 1.0107 % / 1.1787 %
||T1||/||T2|| : 6.6838
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 | | 0.614838 |
| 2 2 | 2 1 | 26 | | -0.296669 |
| 3 3 | 1 1 | 30 | | 0.614838 |
| 3 3 | 2 1 | 31 | | -0.296669 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.033974 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | (+) 460 | -0.039676 |
| 3 2 3 2 | 2 1 1 1 | 31 25 | (+) 490 | 0.034247 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | (+) 521 | 0.030253 |
| 3 2 3 2 | 1 2 1 1 | 30 26 | (+) 461 | 0.034247 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | (+) 462 | 0.030253 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | 0.033974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.197798
Printed all double excitations greater than 0.029594
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.251049
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.251246 6.836743
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.251246
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.251248 6.836799
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 -106.868552512161045
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8368 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5153 %
Double Excitation Contribution (+/-): 1.2651 % / 2.2196 %
||T1||/||T2|| : 5.2628
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 | | 0.880676 |
| 1 1 | 2 2 | 14 | | -0.351960 |
| 1 1 | 3 2 | 15 | | 0.200471 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | 0.037712 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | 0.042240 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | 0.047048 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | 0.043952 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.050537 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | 0.042240 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | 0.047048 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | 0.043952 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.050537 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.196484
Printed all double excitations greater than 0.037335
*******************************************************************************
--------------------------
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= 0.344145
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2556526444 6.9566623299
2 0.3227557836 8.7826316323
3 0.3461864518 9.4202125476
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.864147597776324
@@ 2 2 -106.797044458576266
@@ 2 3 -106.773613790355427
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6386 %
Double Excitation Contribution : 8.3614 %
||T1||/||T2|| : 3.3106
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 | | 0.866645 |
| 1 2 | 2 1 | 12 | | -0.332952 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.071705 |
| 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | 0.100962 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | 0.110834 |
| 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.059872 |
| 2 1 1 1 | 5 4 2 2 | 10 16 | 370 | -0.064471 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | 0.063888 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | 0.089025 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | 0.093921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.191456
Printed all double excitations greater than 0.057832
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7981 %
Double Excitation Contribution : 8.2019 %
||T1||/||T2|| : 3.3455
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 | | 0.875933 |
| 2 1 | 2 2 | 7 | | -0.364230 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.070760 |
| 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.090931 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.100093 |
| 2 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.066471 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.088395 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.097960 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | 0.073781 |
| 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | -0.068742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.191623
Printed all double excitations greater than 0.057278
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4202 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4590 %
Double Excitation Contribution : 7.5410 %
||T1||/||T2|| : 3.5015
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 11 | | 0.288034 |
| 1 2 | 2 1 | 12 | | 0.856414 |
| 1 2 | 3 1 | 13 | | 0.277966 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 5 5 1 2 | 15 17 | 399 | -0.067100 |
| 1 1 2 1 | 6 5 1 2 | 16 17 | 400 | 0.087045 |
| 1 1 2 1 | 7 5 1 2 | 17 17 | 401 | 0.106115 |
| 1 1 2 1 | 8 5 1 2 | 18 17 | 402 | 0.060350 |
| 1 1 2 1 | 10 5 1 2 | 20 17 | 404 | -0.058546 |
| 1 1 2 1 | 11 5 1 2 | 21 17 | 405 | 0.075049 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | 406 | 0.086236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.192311
Printed all double excitations greater than 0.054922
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= 0.346186
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.255649 6.956554
2 0.322748 8.782407
3 0.346182 9.420080
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 -106.773618652547640
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9566 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6324 %
Double Excitation Contribution : 8.3676 %
||T1||/||T2|| : 3.3092
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 | | 0.866614 |
| 1 2 | 2 1 | 12 | | -0.332937 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.071748 |
| 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | 0.101011 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | 0.110868 |
| 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.059875 |
| 2 1 1 1 | 5 4 2 2 | 10 16 | 370 | -0.064517 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | 0.063924 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | 0.089073 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | 0.093955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.191450
Printed all double excitations greater than 0.057853
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7824 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7918 %
Double Excitation Contribution : 8.2082 %
||T1||/||T2|| : 3.3441
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 | | 0.875900 |
| 2 1 | 2 2 | 7 | | -0.364217 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.070807 |
| 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.090981 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.100125 |
| 2 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.066521 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.088448 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.097997 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | 0.073814 |
| 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | -0.068754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.191616
Printed all double excitations greater than 0.057300
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4540 %
Double Excitation Contribution : 7.5460 %
||T1||/||T2|| : 3.5003
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 | | 0.288029 |
| 1 2 | 2 1 | 12 | | 0.856395 |
| 1 2 | 3 1 | 13 | | 0.277947 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 5 5 1 2 | 15 17 | 399 | -0.067138 |
| 1 1 2 1 | 6 5 1 2 | 16 17 | 400 | 0.087085 |
| 1 1 2 1 | 7 5 1 2 | 17 17 | 401 | 0.106138 |
| 1 1 2 1 | 8 5 1 2 | 18 17 | 402 | 0.060348 |
| 1 1 2 1 | 10 5 1 2 | 20 17 | 404 | -0.058589 |
| 1 1 2 1 | 11 5 1 2 | 21 17 | 405 | 0.075092 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | 406 | 0.086267 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.192306
Printed all double excitations greater than 0.054940
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= 0.322748
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.255687 6.957606
2 0.322793 8.783658
Converged root to diff. -0.000046 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.797006757545049
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7020 %
Double Excitation Contribution : 8.2980 %
||T1||/||T2|| : 3.3243
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 | | 0.866961 |
| 1 2 | 2 1 | 12 | | -0.333048 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.071252 |
| 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | 0.100482 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | 0.110488 |
| 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.059918 |
| 2 1 1 1 | 5 4 2 2 | 10 16 | 370 | -0.063942 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | 0.063515 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | 0.088468 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | 0.093543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.191522
Printed all double excitations greater than 0.057612
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8639 %
Double Excitation Contribution : 8.1361 %
||T1||/||T2|| : 3.3602
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 | | 0.876293 |
| 2 1 | 2 2 | 7 | | -0.364260 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.070235 |
| 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.090355 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.099688 |
| 2 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.065913 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.087808 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.097557 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | 0.073401 |
| 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | -0.068774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.191691
Printed all double excitations greater than 0.057048
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.255687
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.255804 6.960782
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.255804
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.255804 6.960782
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 -106.863996199678539
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8867 %
Double Excitation Contribution : 8.1133 %
||T1||/||T2|| : 3.3653
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 | | 0.867805 |
| 1 2 | 2 1 | 12 | | -0.333530 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.069942 |
| 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | 0.099083 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | 0.109484 |
| 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.060024 |
| 2 1 1 1 | 5 4 2 2 | 10 16 | 370 | -0.062346 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | 0.062460 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | 0.086784 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | 0.092380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.191715
Printed all double excitations greater than 0.056968
*******************************************************************************
--------------------------
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= 0.339820
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2538151780 6.9066623271
2 0.3208633771 8.7311366327
3 0.3423075425 9.3146620583
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.865985064122214
@@ 2 2 -106.798936865048930
@@ 2 3 -106.777492699582567
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9067 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0991 %
Double Excitation Contribution (+/-): 0.8119 % / 2.0890 %
||T1||/||T2|| : 5.7855
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 | | 0.881137 |
| 1 2 | 2 1 | 12 | | -0.363296 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | (-) 365 | 0.034391 |
| 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | -0.048781 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | -0.055162 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (+) 371 | 0.040375 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | -0.045422 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | 0.041769 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | -0.047775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.197078
Printed all double excitations greater than 0.034064
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9619 %
Double Excitation Contribution (+/-): 0.9897 % / 2.0484 %
||T1||/||T2|| : 5.6494
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 | | 0.889937 |
| 2 1 | 2 2 | 7 | | -0.391089 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | -0.044057 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | 0.041747 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.049805 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | 0.041341 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | -0.044798 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.043640 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.049707 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | -0.037372 |
| 1 1 2 1 | 12 8 1 1 | 22 8 | (-) 190 | 0.035094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.196938
Printed all double excitations greater than 0.034860
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4125 %
Double Excitation Contribution (+/-): 0.6975 % / 1.8900 %
||T1||/||T2|| : 6.1358
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 | | 0.320594 |
| 1 2 | 2 1 | 12 | | 0.858628 |
| 1 2 | 3 1 | 13 | | 0.294810 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 6 5 1 2 | 16 17 | (-) 400 | -0.043037 |
| 1 1 2 1 | 7 5 1 2 | 17 17 | (-) 401 | -0.049975 |
| 1 1 2 1 | 11 5 1 2 | 21 17 | (+) 405 | 0.033360 |
| 1 1 2 1 | 11 5 1 2 | 21 17 | (-) 405 | -0.037432 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | (+) 406 | 0.035931 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | (-) 406 | -0.043528 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.197396
Printed all double excitations greater than 0.032171
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= 0.342308
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.253836 6.907240
2 0.320854 8.730890
3 0.342327 9.315186
Converged root to diff. -0.000019 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.777473456018413
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0991 %
Double Excitation Contribution (+/-): 0.8119 % / 2.0890 %
||T1||/||T2|| : 5.7855
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 | | 0.881133 |
| 1 2 | 2 1 | 12 | | -0.363306 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | (-) 365 | 0.034391 |
| 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | -0.048781 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | -0.055162 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (+) 371 | 0.040375 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | -0.045422 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | 0.041769 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | -0.047775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.197078
Printed all double excitations greater than 0.034064
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9587 %
Double Excitation Contribution (+/-): 0.9909 % / 2.0504 %
||T1||/||T2|| : 5.6463
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 | | 0.889914 |
| 2 1 | 2 2 | 7 | | -0.391092 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | -0.044094 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | 0.041771 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.049830 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | 0.041373 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | -0.044832 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.043664 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.049729 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | -0.037393 |
| 1 1 2 1 | 12 8 1 1 | 22 8 | (-) 190 | 0.035101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.196935
Printed all double excitations greater than 0.034879
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3152 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4125 %
Double Excitation Contribution (+/-): 0.6975 % / 1.8900 %
||T1||/||T2|| : 6.1358
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 | | 0.320608 |
| 1 2 | 2 1 | 12 | | 0.858623 |
| 1 2 | 3 1 | 13 | | 0.294813 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 6 5 1 2 | 16 17 | (-) 400 | -0.043037 |
| 1 1 2 1 | 7 5 1 2 | 17 17 | (-) 401 | -0.049974 |
| 1 1 2 1 | 11 5 1 2 | 21 17 | (+) 405 | 0.033360 |
| 1 1 2 1 | 11 5 1 2 | 21 17 | (-) 405 | -0.037432 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | (+) 406 | 0.035931 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | (-) 406 | -0.043528 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.197396
Printed all double excitations greater than 0.032171
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= 0.320854
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.253831 6.907095
2 0.320890 8.731869
Converged root to diff. -0.000036 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.798909939424178
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9071 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1219 %
Double Excitation Contribution (+/-): 0.8038 % / 2.0743 %
||T1||/||T2|| : 5.8091
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 | | 0.881236 |
| 1 2 | 2 1 | 12 | | -0.363350 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | (-) 365 | 0.034184 |
| 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | -0.048552 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | -0.055000 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (+) 371 | 0.040096 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | -0.045168 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | 0.041577 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | -0.047598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.197101
Printed all double excitations greater than 0.033930
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7319 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9868 %
Double Excitation Contribution (+/-): 0.9803 % / 2.0329 %
||T1||/||T2|| : 5.6734
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 | | 0.890081 |
| 2 1 | 2 2 | 7 | | -0.391077 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | -0.043795 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | 0.041555 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.049622 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | 0.041054 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | -0.044524 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.043449 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.049514 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | -0.037193 |
| 1 1 2 1 | 12 8 1 1 | 22 8 | (-) 190 | 0.035104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.196964
Printed all double excitations greater than 0.034717
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.253831
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.253893 6.908774
Converged root to diff. -0.000062 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.865907473282789
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9088 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1976 %
Double Excitation Contribution (+/-): 0.7770 % / 2.0254 %
||T1||/||T2|| : 5.8893
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 | | 0.881528 |
| 1 2 | 2 1 | 12 | | -0.363628 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | (-) 365 | 0.033482 |
| 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | -0.047787 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | -0.054458 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (+) 371 | 0.039155 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | -0.044321 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | 0.040934 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | -0.046995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.197178
Printed all double excitations greater than 0.033481
*******************************************************************************
--------------------------
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= 0.344145
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2556526444 6.9566623299
2 0.3227557836 8.7826316323
3 0.3461864518 9.4202125476
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.864147597776324
@@ 3 2 -106.797044458576266
@@ 3 3 -106.773613790355441
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6386 %
Double Excitation Contribution : 8.3614 %
||T1||/||T2|| : 3.3106
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 | | 0.866645 |
| 1 3 | 2 1 | 14 | | -0.332952 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 7 1 2 | 1 19 | 433 | -0.064471 |
| 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | 0.089025 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | 0.093921 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.071705 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | 0.100962 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | 0.110834 |
| 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.059872 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | 0.063888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.191456
Printed all double excitations greater than 0.057832
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7981 %
Double Excitation Contribution : 8.2019 %
||T1||/||T2|| : 3.3455
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 | | 0.875933 |
| 3 1 | 2 2 | 7 | | -0.364230 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.066471 |
| 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.088395 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.097960 |
| 3 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.070760 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.090931 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.100093 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | 0.073781 |
| 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | -0.068742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.191623
Printed all double excitations greater than 0.057278
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4202 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4590 %
Double Excitation Contribution : 7.5410 %
||T1||/||T2|| : 3.5015
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 13 | | 0.288034 |
| 1 3 | 2 1 | 14 | | 0.856414 |
| 1 3 | 3 1 | 15 | | 0.277966 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 8 1 2 | 11 20 | 467 | -0.058546 |
| 4 1 2 1 | 2 8 1 2 | 12 20 | 468 | 0.075049 |
| 1 1 3 1 | 1 8 1 2 | 13 20 | 469 | 0.086236 |
| 1 1 3 1 | 4 8 1 2 | 16 20 | 472 | -0.067100 |
| 1 1 3 1 | 5 8 1 2 | 17 20 | 473 | 0.087045 |
| 1 1 3 1 | 6 8 1 2 | 18 20 | 474 | 0.106115 |
| 1 1 3 1 | 7 8 1 2 | 19 20 | 475 | 0.060350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.192311
Printed all double excitations greater than 0.054922
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= 0.346186
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.255649 6.956554
2 0.322748 8.782407
3 0.346182 9.420080
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 -106.773618652547640
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9566 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6324 %
Double Excitation Contribution : 8.3676 %
||T1||/||T2|| : 3.3092
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 | | 0.866614 |
| 1 3 | 2 1 | 14 | | -0.332937 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 7 1 2 | 1 19 | 433 | -0.064517 |
| 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | 0.089073 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | 0.093955 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.071748 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | 0.101011 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | 0.110868 |
| 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.059875 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | 0.063924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.191450
Printed all double excitations greater than 0.057853
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7824 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7918 %
Double Excitation Contribution : 8.2082 %
||T1||/||T2|| : 3.3441
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 | | 0.875900 |
| 3 1 | 2 2 | 7 | | -0.364217 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.066521 |
| 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.088448 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.097997 |
| 3 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.070807 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.090981 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.100125 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | 0.073814 |
| 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | -0.068754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.191616
Printed all double excitations greater than 0.057300
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4540 %
Double Excitation Contribution : 7.5460 %
||T1||/||T2|| : 3.5003
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 | | 0.288029 |
| 1 3 | 2 1 | 14 | | 0.856395 |
| 1 3 | 3 1 | 15 | | 0.277947 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 8 1 2 | 11 20 | 467 | -0.058589 |
| 4 1 2 1 | 2 8 1 2 | 12 20 | 468 | 0.075092 |
| 1 1 3 1 | 1 8 1 2 | 13 20 | 469 | 0.086267 |
| 1 1 3 1 | 4 8 1 2 | 16 20 | 472 | -0.067138 |
| 1 1 3 1 | 5 8 1 2 | 17 20 | 473 | 0.087085 |
| 1 1 3 1 | 6 8 1 2 | 18 20 | 474 | 0.106138 |
| 1 1 3 1 | 7 8 1 2 | 19 20 | 475 | 0.060348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.192306
Printed all double excitations greater than 0.054940
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= 0.322748
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.255687 6.957606
2 0.322793 8.783658
Converged root to diff. -0.000046 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.797006757545049
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7020 %
Double Excitation Contribution : 8.2980 %
||T1||/||T2|| : 3.3243
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 | | 0.866961 |
| 1 3 | 2 1 | 14 | | -0.333048 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 7 1 2 | 1 19 | 433 | -0.063942 |
| 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | 0.088468 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | 0.093543 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.071252 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | 0.100482 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | 0.110488 |
| 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.059918 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | 0.063515 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.191522
Printed all double excitations greater than 0.057612
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8639 %
Double Excitation Contribution : 8.1361 %
||T1||/||T2|| : 3.3602
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 | | 0.876293 |
| 3 1 | 2 2 | 7 | | -0.364260 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.065913 |
| 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.087808 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.097557 |
| 3 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.070235 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.090355 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.099688 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | 0.073401 |
| 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | -0.068774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.191691
Printed all double excitations greater than 0.057048
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.255687
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.255804 6.960782
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.255804
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.255804 6.960782
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 -106.863996199678553
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8867 %
Double Excitation Contribution : 8.1133 %
||T1||/||T2|| : 3.3653
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 | | 0.867805 |
| 1 3 | 2 1 | 14 | | -0.333530 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 7 1 2 | 1 19 | 433 | -0.062346 |
| 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | 0.086784 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | 0.092380 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.069942 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | 0.099083 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | 0.109484 |
| 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.060024 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | 0.062460 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.191715
Printed all double excitations greater than 0.056968
*******************************************************************************
--------------------------
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= 0.339820
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2538151780 6.9066623271
2 0.3208633771 8.7311366327
3 0.3423075425 9.3146620583
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.865985064122214
@@ 3 2 -106.798936865048930
@@ 3 3 -106.777492699582567
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9067 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0991 %
Double Excitation Contribution (+/-): 0.8119 % / 2.0890 %
||T1||/||T2|| : 5.7855
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 | | 0.881137 |
| 1 3 | 2 1 | 14 | | -0.363296 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | -0.045422 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | -0.047775 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | (-) 438 | 0.034391 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | -0.048781 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | -0.055162 |
| 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | -0.041769 |
| 2 1 3 2 | 4 8 1 1 | 13 18 | (+) 1067 | -0.040375 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.197078
Printed all double excitations greater than 0.034064
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9619 %
Double Excitation Contribution (+/-): 0.9897 % / 2.0484 %
||T1||/||T2|| : 5.6494
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 | | 0.889937 |
| 3 1 | 2 2 | 7 | | -0.391089 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | -0.044798 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.049707 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | -0.044057 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.041747 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.049805 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | -0.037372 |
| 1 1 3 1 | 10 8 1 1 | 22 8 | (-) 190 | 0.035094 |
| 3 2 2 1 | 1 3 1 2 | 5 8 | (+) 919 | -0.041341 |
| 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | -0.043640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.196938
Printed all double excitations greater than 0.034860
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4125 %
Double Excitation Contribution (+/-): 0.6975 % / 1.8900 %
||T1||/||T2|| : 6.1358
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 | | 0.320594 |
| 1 3 | 2 1 | 14 | | 0.858628 |
| 1 3 | 3 1 | 15 | | 0.294810 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 2 8 1 2 | 12 20 | (-) 468 | -0.037432 |
| 1 1 3 1 | 1 8 1 2 | 13 20 | (-) 469 | -0.043528 |
| 1 1 3 1 | 5 8 1 2 | 17 20 | (-) 473 | -0.043037 |
| 1 1 3 1 | 6 8 1 2 | 18 20 | (-) 474 | -0.049975 |
| 2 1 3 2 | 5 8 1 1 | 14 18 | (+) 1068 | -0.033360 |
| 2 1 3 2 | 1 10 1 1 | 10 20 | (+) 1092 | -0.035931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.197396
Printed all double excitations greater than 0.032171
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= 0.342308
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.253836 6.907240
2 0.320854 8.730890
3 0.342327 9.315186
Converged root to diff. -0.000019 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.777473456018413
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0991 %
Double Excitation Contribution (+/-): 0.8119 % / 2.0890 %
||T1||/||T2|| : 5.7855
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 | | 0.881133 |
| 1 3 | 2 1 | 14 | | -0.363306 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | -0.045422 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | -0.047775 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | (-) 438 | 0.034391 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | -0.048781 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | -0.055162 |
| 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | -0.041769 |
| 2 1 3 2 | 4 8 1 1 | 13 18 | (+) 1067 | -0.040375 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.197078
Printed all double excitations greater than 0.034064
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9587 %
Double Excitation Contribution (+/-): 0.9909 % / 2.0504 %
||T1||/||T2|| : 5.6463
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 | | 0.889914 |
| 3 1 | 2 2 | 7 | | -0.391092 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | -0.044832 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.049729 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | -0.044094 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.041771 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.049830 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | -0.037393 |
| 1 1 3 1 | 10 8 1 1 | 22 8 | (-) 190 | 0.035101 |
| 3 2 2 1 | 1 3 1 2 | 5 8 | (+) 919 | -0.041373 |
| 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | -0.043664 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.196935
Printed all double excitations greater than 0.034879
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3152 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4125 %
Double Excitation Contribution (+/-): 0.6975 % / 1.8900 %
||T1||/||T2|| : 6.1358
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 | | 0.320608 |
| 1 3 | 2 1 | 14 | | 0.858623 |
| 1 3 | 3 1 | 15 | | 0.294813 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 2 8 1 2 | 12 20 | (-) 468 | -0.037432 |
| 1 1 3 1 | 1 8 1 2 | 13 20 | (-) 469 | -0.043528 |
| 1 1 3 1 | 5 8 1 2 | 17 20 | (-) 473 | -0.043037 |
| 1 1 3 1 | 6 8 1 2 | 18 20 | (-) 474 | -0.049974 |
| 2 1 3 2 | 5 8 1 1 | 14 18 | (+) 1068 | -0.033360 |
| 2 1 3 2 | 1 10 1 1 | 10 20 | (+) 1092 | -0.035931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.197396
Printed all double excitations greater than 0.032171
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= 0.320854
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.253831 6.907095
2 0.320890 8.731869
Converged root to diff. -0.000036 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.798909939424178
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9071 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1219 %
Double Excitation Contribution (+/-): 0.8038 % / 2.0743 %
||T1||/||T2|| : 5.8091
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 | | 0.881236 |
| 1 3 | 2 1 | 14 | | -0.363350 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | -0.045168 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | -0.047598 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | (-) 438 | 0.034184 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | -0.048552 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | -0.055000 |
| 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | -0.041577 |
| 2 1 3 2 | 4 8 1 1 | 13 18 | (+) 1067 | -0.040096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.197101
Printed all double excitations greater than 0.033930
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7319 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9868 %
Double Excitation Contribution (+/-): 0.9803 % / 2.0329 %
||T1||/||T2|| : 5.6734
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 | | 0.890081 |
| 3 1 | 2 2 | 7 | | -0.391077 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | -0.044524 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.049514 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | -0.043795 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.041555 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.049622 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | -0.037193 |
| 1 1 3 1 | 10 8 1 1 | 22 8 | (-) 190 | 0.035104 |
| 3 2 2 1 | 1 3 1 2 | 5 8 | (+) 919 | -0.041054 |
| 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | -0.043449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.196964
Printed all double excitations greater than 0.034717
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.253831
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.253893 6.908774
Converged root to diff. -0.000062 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.865907473282803
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9088 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1976 %
Double Excitation Contribution (+/-): 0.7770 % / 2.0254 %
||T1||/||T2|| : 5.8893
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 | | 0.881528 |
| 1 3 | 2 1 | 14 | | -0.363628 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | -0.044321 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | -0.046995 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | (-) 438 | 0.033482 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | -0.047787 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | -0.054458 |
| 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | -0.040934 |
| 2 1 3 2 | 4 8 1 1 | 13 18 | (+) 1067 | -0.039155 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.197178
Printed all double excitations greater than 0.033481
*******************************************************************************
--------------------------
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= 0.425537
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3238268804 8.8117776589
2 0.3254357261 8.8555565781
3 0.4264217756 11.6035267709
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.795973361773946
@@ 4 2 -106.794364516048830
@@ 4 3 -106.693378466549305
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0320 %
Double Excitation Contribution : 7.9680 %
||T1||/||T2|| : 3.3986
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 | | 0.621929 |
| 2 3 | 2 1 | 11 | | -0.253513 |
| 3 2 | 1 1 | 5 | | 0.621929 |
| 3 2 | 2 1 | 6 | | -0.253513 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | 0.068068 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.077326 |
| 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | 0.061832 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.066950 |
| 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | 0.061832 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.066950 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.068068 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.077326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.191867
Printed all double excitations greater than 0.056455
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2717 %
Double Excitation Contribution : 7.7283 %
||T1||/||T2|| : 3.4553
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 | | 0.623418 |
| 2 3 | 2 1 | 11 | | -0.252289 |
| 3 2 | 1 1 | 5 | | -0.623418 |
| 3 2 | 2 1 | 6 | | 0.252289 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.067004 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.076823 |
| 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | -0.061934 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.067056 |
| 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | 0.061934 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.067056 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.067004 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.076823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.192116
Printed all double excitations greater than 0.055600
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.6035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2051 %
Double Excitation Contribution : 7.7949 %
||T1||/||T2|| : 3.4393
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 | | 0.260949 |
| 2 3 | 2 1 | 11 | | 0.620738 |
| 3 2 | 1 1 | 5 | | 0.260952 |
| 3 2 | 2 1 | 6 | | 0.620745 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 15 | 773 | 0.075050 |
| 3 1 2 1 | 1 3 1 2 | 5 15 | 777 | 0.065427 |
| 3 1 2 1 | 2 3 1 2 | 6 15 | 778 | 0.064884 |
| 2 1 3 1 | 5 2 1 2 | 14 14 | 772 | 0.069452 |
| 4 2 1 2 | 2 3 1 1 | 2 27 | 942 | 0.065426 |
| 4 2 1 2 | 1 3 2 1 | 3 27 | 943 | 0.064883 |
| 3 2 2 2 | 3 3 1 1 | 7 27 | 947 | 0.069452 |
| 3 2 2 2 | 4 3 1 1 | 8 27 | 948 | 0.075049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.192047
Printed all double excitations greater than 0.055839
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= 0.426422
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.323826 8.811767
2 0.325435 8.855550
3 0.426422 11.603531
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 -106.693378311842778
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0320 %
Double Excitation Contribution : 7.9680 %
||T1||/||T2|| : 3.3986
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 | | 0.621928 |
| 2 3 | 2 1 | 11 | | -0.253515 |
| 3 2 | 1 1 | 5 | | 0.621928 |
| 3 2 | 2 1 | 6 | | -0.253515 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | 0.068068 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.077326 |
| 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | 0.061832 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.066950 |
| 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | 0.061832 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.066950 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.068068 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.077326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.191867
Printed all double excitations greater than 0.056455
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8555 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2717 %
Double Excitation Contribution : 7.7283 %
||T1||/||T2|| : 3.4553
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 | | 0.623418 |
| 2 3 | 2 1 | 11 | | -0.252289 |
| 3 2 | 1 1 | 5 | | -0.623418 |
| 3 2 | 2 1 | 6 | | 0.252289 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.067004 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.076823 |
| 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | -0.061934 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.067056 |
| 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | 0.061934 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.067056 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.067004 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.076823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.192116
Printed all double excitations greater than 0.055600
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.6035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2051 %
Double Excitation Contribution : 7.7949 %
||T1||/||T2|| : 3.4393
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 | | 0.260952 |
| 2 3 | 2 1 | 11 | | 0.620737 |
| 3 2 | 1 1 | 5 | | 0.260955 |
| 3 2 | 2 1 | 6 | | 0.620744 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 15 | 773 | 0.075050 |
| 3 1 2 1 | 1 3 1 2 | 5 15 | 777 | 0.065427 |
| 3 1 2 1 | 2 3 1 2 | 6 15 | 778 | 0.064884 |
| 2 1 3 1 | 5 2 1 2 | 14 14 | 772 | 0.069452 |
| 4 2 1 2 | 2 3 1 1 | 2 27 | 942 | 0.065426 |
| 4 2 1 2 | 1 3 2 1 | 3 27 | 943 | 0.064883 |
| 3 2 2 2 | 3 3 1 1 | 7 27 | 947 | 0.069451 |
| 3 2 2 2 | 4 3 1 1 | 8 27 | 948 | 0.075049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.192047
Printed all double excitations greater than 0.055839
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= 0.325435
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.323898 8.813704
2 0.325495 8.857183
Converged root to diff. -0.000060 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.794304743837571
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2651 %
Double Excitation Contribution : 7.7349 %
||T1||/||T2|| : 3.4538
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 | | 0.622840 |
| 2 3 | 2 1 | 11 | | -0.253578 |
| 3 2 | 1 1 | 5 | | 0.622840 |
| 3 2 | 2 1 | 6 | | -0.253578 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | 0.066662 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.076335 |
| 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | 0.060248 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.065856 |
| 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | 0.060248 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.065856 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.066662 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.076335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.192109
Printed all double excitations greater than 0.055623
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5119 %
Double Excitation Contribution : 7.4881 %
||T1||/||T2|| : 3.5149
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 | | 0.624333 |
| 2 3 | 2 1 | 11 | | -0.252392 |
| 3 2 | 1 1 | 5 | | -0.624333 |
| 3 2 | 2 1 | 6 | | 0.252392 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.065544 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.075820 |
| 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | -0.060308 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.065935 |
| 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | 0.060308 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.065935 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.065544 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.075820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.192366
Printed all double excitations greater than 0.054729
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.323898
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.323902 8.813822
Converged root to diff. -0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.795898228210632
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2694 %
Double Excitation Contribution : 7.7306 %
||T1||/||T2|| : 3.4548
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 | | 0.622837 |
| 2 3 | 2 1 | 11 | | -0.253615 |
| 3 2 | 1 1 | 5 | | 0.622837 |
| 3 2 | 2 1 | 6 | | -0.253615 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | 0.066641 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.076313 |
| 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | 0.060227 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.065838 |
| 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | 0.060227 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.065838 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.066641 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.076313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.192114
Printed all double excitations greater than 0.055608
*******************************************************************************
--------------------------
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= 0.422424
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3208132876 8.7297736275
2 0.3249518013 8.8423883154
3 0.4238469429 11.5334620087
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.798986954571902
@@ 4 2 -106.794848440813809
@@ 4 3 -106.695953299262300
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5270 %
Double Excitation Contribution (+/-): 0.5532 % / 1.9198 %
||T1||/||T2|| : 6.2799
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 | | 0.630477 |
| 2 3 | 2 1 | 11 | | -0.276379 |
| 3 2 | 1 1 | 5 | | 0.630477 |
| 3 2 | 2 1 | 6 | | -0.276379 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | -0.033711 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.038729 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | -0.033135 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | -0.033135 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | -0.033711 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.038729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.197512
Printed all double excitations greater than 0.031452
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8424 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3957 %
Double Excitation Contribution (+/-): 0.5888 % / 2.0155 %
||T1||/||T2|| : 6.1154
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 | | -0.639328 |
| 2 3 | 2 1 | 11 | | 0.261270 |
| 3 2 | 1 1 | 5 | | 0.639328 |
| 3 2 | 2 1 | 6 | | -0.261270 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | -0.034958 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.039753 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | -0.033753 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | 0.033753 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | 0.034958 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.039753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.197379
Printed all double excitations greater than 0.032276
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.5335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3634 %
Double Excitation Contribution (+/-): 0.6872 % / 1.9495 %
||T1||/||T2|| : 6.0768
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 | | 0.286106 |
| 2 3 | 2 1 | 11 | | 0.627096 |
| 3 2 | 1 1 | 5 | | 0.286105 |
| 3 2 | 2 1 | 6 | | 0.627095 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 15 | (-) 773 | -0.037116 |
| 2 1 3 1 | 4 12 1 1 | 13 12 | (+) 743 | 0.032824 |
| 4 2 1 2 | 1 3 1 1 | 1 27 | (+) 941 | -0.032824 |
| 3 2 2 2 | 4 3 1 1 | 8 27 | (-) 948 | -0.037116 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.197346
Printed all double excitations greater than 0.032476
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= 0.423847
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.320824 8.730062
2 0.324962 8.842677
3 0.423857 11.533749
Converged root to diff. -0.000011 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.695942748495099
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5270 %
Double Excitation Contribution (+/-): 0.5532 % / 1.9198 %
||T1||/||T2|| : 6.2799
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 | | 0.630472 |
| 2 3 | 2 1 | 11 | | -0.276391 |
| 3 2 | 1 1 | 5 | | 0.630472 |
| 3 2 | 2 1 | 6 | | -0.276391 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | -0.033711 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.038728 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | -0.033134 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | -0.033134 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | -0.033711 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.038728 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.197512
Printed all double excitations greater than 0.031452
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3957 %
Double Excitation Contribution (+/-): 0.5888 % / 2.0155 %
||T1||/||T2|| : 6.1154
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 | | -0.639328 |
| 2 3 | 2 1 | 11 | | 0.261270 |
| 3 2 | 1 1 | 5 | | 0.639328 |
| 3 2 | 2 1 | 6 | | -0.261270 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | -0.034958 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.039753 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | -0.033753 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | 0.033753 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | 0.034958 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.039753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.197379
Printed all double excitations greater than 0.032276
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.5337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3633 %
Double Excitation Contribution (+/-): 0.6872 % / 1.9495 %
||T1||/||T2|| : 6.0767
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 | | 0.286121 |
| 2 3 | 2 1 | 11 | | 0.627089 |
| 3 2 | 1 1 | 5 | | 0.286121 |
| 3 2 | 2 1 | 6 | | 0.627089 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 15 | (-) 773 | -0.037116 |
| 2 1 3 1 | 4 12 1 1 | 13 12 | (+) 743 | 0.032824 |
| 4 2 1 2 | 1 3 1 1 | 1 27 | (+) 941 | -0.032824 |
| 3 2 2 2 | 4 3 1 1 | 8 27 | (-) 948 | -0.037116 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.197346
Printed all double excitations greater than 0.032476
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= 0.324962
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.320819 8.729921
2 0.324997 8.843629
Converged root to diff. -0.000035 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.794802828826988
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7299 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6101 %
Double Excitation Contribution (+/-): 0.5329 % / 1.8569 %
||T1||/||T2|| : 6.3909
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 | | 0.630800 |
| 2 3 | 2 1 | 11 | | -0.276383 |
| 3 2 | 1 1 | 5 | | 0.630800 |
| 3 2 | 2 1 | 6 | | -0.276383 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | -0.032960 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.038202 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | -0.032563 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | -0.032563 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | -0.032960 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.038202 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.197596
Printed all double excitations greater than 0.030918
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8436 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4813 %
Double Excitation Contribution (+/-): 0.5667 % / 1.9519 %
||T1||/||T2|| : 6.2212
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 | | -0.639694 |
| 2 3 | 2 1 | 11 | | 0.261199 |
| 3 2 | 1 1 | 5 | | 0.639694 |
| 3 2 | 2 1 | 6 | | -0.261199 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | -0.034214 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.039220 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | -0.033179 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | 0.033179 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | 0.034214 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.039220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.197465
Printed all double excitations greater than 0.031741
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.320819
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.320836 8.730380
Converged root to diff. -0.000017 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.798964664962554
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6138 %
Double Excitation Contribution (+/-): 0.5320 % / 1.8542 %
||T1||/||T2|| : 6.3959
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 | | 0.630793 |
| 2 3 | 2 1 | 11 | | -0.276425 |
| 3 2 | 1 1 | 5 | | 0.630793 |
| 3 2 | 2 1 | 6 | | -0.276425 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | -0.032933 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.038180 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | -0.032538 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | -0.032538 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | -0.032933 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.038180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.197599
Printed all double excitations greater than 0.030895
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -106.9094788039
Total MP2 energy: -107.1162614575
Total CC2 energy: -107.1198789461
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2157009 | 5.86952 | 47340.874 | 92.40 |
| ^1A1 | 2 | 0.2968137 | 8.07671 | 65143.077 | 93.37 |
| ^1A1 | 3 | 0.3044589 | 8.28475 | 66821.015 | 92.64 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2148749 | 5.84704 | 47159.583 | 96.90 |
| ^3A1 | 2 | 0.2898070 | 7.88605 | 63605.277 | 97.78 |
| ^3A1 | 3 | 0.2947566 | 8.02074 | 64691.600 | 97.62 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2262246 | 6.15588 | 49650.560 | 92.55 |
| ^1B1 | 2 | 0.2877231 | 7.82934 | 63147.919 | 92.56 |
| ^1B1 | 3 | 0.3169620 | 8.62497 | 69565.108 | 93.13 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2255561 | 6.13769 | 49503.848 | 97.38 |
| ^3B1 | 2 | 0.2864668 | 7.79516 | 62872.192 | 97.12 |
| ^3B1 | 3 | 0.3135818 | 8.53299 | 68823.248 | 97.53 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2262246 | 6.15588 | 49650.560 | 92.55 |
| ^1B2 | 2 | 0.2877231 | 7.82934 | 63147.919 | 92.56 |
| ^1B2 | 3 | 0.3169620 | 8.62497 | 69565.108 | 93.13 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2255561 | 6.13769 | 49503.848 | 97.38 |
| ^3B2 | 2 | 0.2864668 | 7.79516 | 62872.192 | 97.12 |
| ^3B2 | 3 | 0.3135818 | 8.53299 | 68823.248 | 97.53 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2968145 | 8.07673 | 65143.258 | 92.78 |
| ^1A2 | 2 | 0.2982918 | 8.11693 | 65467.473 | 93.08 |
| ^1A2 | 3 | 0.4001682 | 10.88913 | 87826.759 | 93.03 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2947569 | 8.02074 | 64691.654 | 97.62 |
| ^3A2 | 2 | 0.2977464 | 8.10209 | 65347.790 | 97.47 |
| ^3A2 | 3 | 0.3976113 | 10.81955 | 87265.594 | 97.59 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.9041780496
2 ^1A1 -106.8230652454
3 ^1A1 -106.8154199985
1 ^3A1 -106.9050040752
2 ^3A1 -106.8300719772
3 ^3A1 -106.8251223270
1 ^1B1 -106.8936543486
2 ^1B1 -106.8321558552
3 ^1B1 -106.8029169899
1 ^3B1 -106.8943228156
2 ^3B1 -106.8334121565
3 ^3B1 -106.8062971503
1 ^1B2 -106.8936543486
2 ^1B2 -106.8321558552
3 ^1B2 -106.8029169899
1 ^3B2 -106.8943228156
2 ^3B2 -106.8334121565
3 ^3B2 -106.8062971503
1 ^1A2 -106.8230644220
2 ^1A2 -106.8215871871
3 ^1A2 -106.7197107828
1 ^3A2 -106.8251220782
2 ^3A2 -106.8221325022
3 ^3A2 -106.7222676405
Total SCF energy: -106.9094788039
Total RSTAR energy: -107.1198789461
Total CCSD energy: -107.1164308623
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2552868 | 6.94671 | 56028.968 | 95.49 |
| ^1A1 | 2 | 0.3226181 | 8.77889 | 70806.492 | 95.52 |
| ^1A1 | 3 | 0.3393852 | 9.23514 | 74486.441 | 95.46 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2534492 | 6.89670 | 55625.674 | 98.37 |
| ^3A1 | 2 | 0.3115428 | 8.47751 | 68375.747 | 98.73 |
| ^3A1 | 3 | 0.3186765 | 8.67163 | 69941.413 | 98.62 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2558890 | 6.96309 | 56161.137 | 95.25 |
| ^1B1 | 2 | 0.3236569 | 8.80715 | 71034.478 | 95.53 |
| ^1B1 | 3 | 0.3441446 | 9.36465 | 75531.019 | 95.51 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2529981 | 6.88443 | 55526.663 | 98.48 |
| ^3B1 | 2 | 0.3211158 | 8.73801 | 70476.771 | 98.47 |
| ^3B1 | 3 | 0.3398204 | 9.24698 | 74581.957 | 98.55 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2558890 | 6.96309 | 56161.137 | 95.25 |
| ^1B2 | 2 | 0.3236569 | 8.80715 | 71034.478 | 95.53 |
| ^1B2 | 3 | 0.3441446 | 9.36465 | 75531.019 | 95.51 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2529981 | 6.88443 | 55526.663 | 98.48 |
| ^3B2 | 2 | 0.3211158 | 8.73801 | 70476.771 | 98.47 |
| ^3B2 | 3 | 0.3398204 | 9.24698 | 74581.957 | 98.55 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3226182 | 8.77889 | 70806.514 | 95.21 |
| ^1A2 | 2 | 0.3240604 | 8.81813 | 71123.034 | 95.49 |
| ^1A2 | 3 | 0.4255371 | 11.57945 | 93394.602 | 95.28 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3186716 | 8.67150 | 69940.342 | 98.62 |
| ^3A2 | 2 | 0.3233966 | 8.80007 | 70977.357 | 98.53 |
| ^3A2 | 3 | 0.4224241 | 11.49475 | 92711.382 | 98.54 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.8611440960
2 ^1A1 -106.7938127452
3 ^1A1 -106.7770456625
1 ^3A1 -106.8629816396
2 ^3A1 -106.8048880312
3 ^3A1 -106.7977543328
1 ^1B1 -106.8605418895
2 ^1B1 -106.7927739651
3 ^1B1 -106.7722862148
1 ^3B1 -106.8634327676
2 ^3B1 -106.7953150649
3 ^3B1 -106.7766104582
1 ^1B2 -106.8605418895
2 ^1B2 -106.7927739651
3 ^1B2 -106.7722862148
1 ^3B2 -106.8634327676
2 ^3B2 -106.7953150649
3 ^3B2 -106.7766104582
1 ^1A2 -106.7938126441
2 ^1A2 -106.7923704716
3 ^1A2 -106.6908937412
1 ^3A2 -106.7977592146
2 ^3A2 -106.7930342243
3 ^3A2 -106.6940067225
Total SCF energy: -106.9094788039
Total RSTAR energy: -107.1164308623
Total CC3 energy: -107.1198002421
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2526760 | 6.87566 | 55455.971 | 91.47 |
| ^1A1 | 2 | 0.3238997 | 8.81376 | 71087.770 | 92.86 |
| ^1A1 | 3 | 0.3387508 | 9.21788 | 74347.199 | 91.71 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2512477 | 6.83680 | 55142.502 | 96.52 |
| ^3A1 | 2 | 0.3145968 | 8.56061 | 69046.013 | 97.81 |
| ^3A1 | 3 | 0.3208438 | 8.73060 | 70417.072 | 97.62 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2558040 | 6.96078 | 56142.497 | 91.89 |
| ^1B1 | 2 | 0.3227935 | 8.78366 | 70844.980 | 91.86 |
| ^1B1 | 3 | 0.3461816 | 9.42008 | 75978.076 | 92.45 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2538928 | 6.90877 | 55723.021 | 97.20 |
| ^3B1 | 2 | 0.3208903 | 8.73187 | 70427.280 | 96.99 |
| ^3B1 | 3 | 0.3423268 | 9.31519 | 75132.044 | 97.41 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2558040 | 6.96078 | 56142.497 | 91.89 |
| ^1B2 | 2 | 0.3227935 | 8.78366 | 70844.980 | 91.86 |
| ^1B2 | 3 | 0.3461816 | 9.42008 | 75978.076 | 92.45 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2538928 | 6.90877 | 55723.021 | 97.20 |
| ^3B2 | 2 | 0.3208903 | 8.73187 | 70427.280 | 96.99 |
| ^3B2 | 3 | 0.3423268 | 9.31519 | 75132.044 | 97.41 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3239020 | 8.81382 | 71088.274 | 92.27 |
| ^1A2 | 2 | 0.3254955 | 8.85718 | 71438.004 | 92.51 |
| ^1A2 | 3 | 0.4264219 | 11.60353 | 93588.795 | 92.21 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3208356 | 8.73038 | 70415.269 | 97.61 |
| ^3A2 | 2 | 0.3249974 | 8.84363 | 71328.687 | 97.48 |
| ^3A2 | 3 | 0.4238575 | 11.53375 | 93025.966 | 97.36 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.8671242459
2 ^1A1 -106.7959005263
3 ^1A1 -106.7810494742
1 ^3A1 -106.8685525122
2 ^3A1 -106.8052034558
3 ^3A1 -106.7989564535
1 ^1B1 -106.8639961997
2 ^1B1 -106.7970067575
3 ^1B1 -106.7736186525
1 ^3B1 -106.8659074733
2 ^3B1 -106.7989099394
3 ^3B1 -106.7774734560
1 ^1B2 -106.8639961997
2 ^1B2 -106.7970067575
3 ^1B2 -106.7736186525
1 ^3B2 -106.8659074733
2 ^3B2 -106.7989099394
3 ^3B2 -106.7774734560
1 ^1A2 -106.7958982282
2 ^1A2 -106.7943047438
3 ^1A2 -106.6933783118
1 ^3A2 -106.7989646650
2 ^3A2 -106.7948028288
3 ^3A2 -106.6959427485
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 563.036 93.269
Date and time (Linux) : Wed Oct 9 16:47:11 2019
Host name : nazare070.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 9 minutes 23 seconds
Total wall time used in DALTON: 1 minute 33 seconds
Date and time (Linux) : Wed Oct 9 16:47:11 2019
Host name : nazare070.cluster
Reference in New Issue Copy Permalink