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BSE-PES/Data/diatomics/N2/DZ/n2_n2-11.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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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 08:25:48 2019
Host name : nazare077.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/N2/DZ
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
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=7.0 Atoms=2
N 0.0000000 0.0000000000 0.000
N 0.00000000 0.0000000000 1.100
*******************************************************************
*********** 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: N2/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 7.00000
Number of symmetry independent centers: 2
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 7 :
"/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: D(oo,h)
Symmetry Independent Centres
----------------------------
7 : 0.00000000 0.00000000 0.55000000 Isotope 1
The following elements were found: X Y Z
SYMGRP: Point group information
-------------------------------
@ Full point group is: D(oo,h)
@ Represented as: D2h
@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
Reflection in the xy-plane
* Group multiplication table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
E | E C2z C2y C2x i Oxy Oxz Oyz
C2z | C2z E C2x C2y Oxy i Oyz Oxz
C2y | C2y C2x E C2z Oxz Oyz i Oxy
C2x | C2x C2y C2z E Oyz Oxz Oxy i
i | i Oxy Oxz Oyz E C2z C2y C2x
Oxy | Oxy i Oyz Oxz C2z E C2x C2y
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
Oyz | Oyz Oxz Oxy i C2x C2y C2z E
* Character table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
Ag | 1 1 1 1 1 1 1 1
B3u | 1 -1 -1 1 -1 1 1 -1
B2u | 1 -1 1 -1 -1 1 -1 1
B1g | 1 1 -1 -1 1 1 -1 -1
B1u | 1 1 -1 -1 -1 -1 1 1
B2g | 1 -1 1 -1 1 -1 1 -1
B3g | 1 -1 -1 1 1 -1 -1 1
Au | 1 1 1 1 -1 -1 -1 -1
* Direct product table
| Ag B3u B2u B1g B1u B2g B3g Au
-----+----------------------------------------
Ag | Ag B3u B2u B1g B1u B2g B3g Au
B3u | B3u Ag B1g B2u B2g B1u Au B3g
B2u | B2u B1g Ag B3u B3g Au B1u B2g
B1g | B1g B2u B3u Ag Au B3g B2g B1u
B1u | B1u B2g B3g Au Ag B3u B2u B1g
B2g | B2g B1u Au B3g B3u Ag B1g B2u
B3g | B3g Au B1u B2g B2u B1g Ag B3u
Au | Au B3g B2g B1u B1g B2u B3u Ag
Isotopic Masses
---------------
N _1 14.003074
N _2 14.003074
Total mass: 28.006148 amu
Natural abundance: 99.261 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 1
Total number of atoms: 2
Basis set used is "cc-pVDZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
N 2 7.0000 27 15 [9s4p1d|3s2p1d]
----------------------------------------------------------------------
total: 2 14.0000 54 30
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.5500000000
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.5500000000
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
Symmetry Ag ( 1)
1 N z [ 3 - 6 ]/2
Symmetry B3u ( 2)
2 N x [ 1 + 4 ]/2
Symmetry B2u ( 3)
3 N y [ 2 + 5 ]/2
Symmetry B1u ( 5)
4 N z [ 3 + 6 ]/2
Symmetry B2g ( 6)
5 N x [ 1 - 4 ]/2
Symmetry B3g ( 7)
6 N y [ 2 - 5 ]/2
Interatomic separations (in Angstrom):
--------------------------------------
N _1 N _2
------ ------
N _1: 0.000000
N _2: 0.582095 0.000000
Max interatomic separation is 0.5821 Angstrom ( 1.1000 Bohr)
between atoms 2 and 1, "N _2" and "N _1".
Min YX interatomic separation is 0.5821 Angstrom ( 1.1000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: N _2 N _1 0.582095
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 2.372362 0.000000 1.000000 0.000000
IC 2.372362 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 213027.75 MHz ( 7.105841 cm-1)
@ Nuclear repulsion energy : 44.545454545455 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 8 3 3 1 8 3 3 1
Symmetry Ag ( 1)
1 N s 1 + 2
2 N s 3 + 4
3 N s 5 + 6
4 N pz 11 - 12
5 N pz 17 - 18
6 N dxx 19 + 20
7 N dyy 25 + 26
8 N dzz 29 + 30
Symmetry B3u( 2)
9 N px 7 + 8
10 N px 13 + 14
11 N dxz 23 - 24
Symmetry B2u( 3)
12 N py 9 + 10
13 N py 15 + 16
14 N dyz 27 - 28
Symmetry B1g( 4)
15 N dxy 21 + 22
Symmetry B1u( 5)
16 N s 1 - 2
17 N s 3 - 4
18 N s 5 - 6
19 N pz 11 + 12
20 N pz 17 + 18
21 N dxx 19 - 20
22 N dyy 25 - 26
23 N dzz 29 - 30
Symmetry B2g( 6)
24 N px 7 - 8
25 N px 13 - 14
26 N dxz 23 + 24
Symmetry B3g( 7)
27 N py 9 - 10
28 N py 15 - 16
29 N dyz 27 + 28
Symmetry Au ( 8)
30 N dxy 21 - 22
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
Symmetries of magnetic field: B3g(7) B2g(6) B1g(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
--------------------------------------
All dipole components are zero by symmetry
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 15467 ( 14.3% )
HERMIT - Megabytes written: 0.179
Total CPU time used in HERMIT: 0.06 seconds
Total wall time used in HERMIT: 0.04 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
*** Output from Huckel module :
Using EWMO model: F
Using EHT model: T
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
Huckel EHT eigenvalues for symmetry : 1
-16.162949 -1.434231 -0.237312
Huckel EHT eigenvalues for symmetry : 2
-0.774200
Huckel EHT eigenvalues for symmetry : 3
-0.774200
Huckel EHT eigenvalues for symmetry : 5
-15.653242 -0.756197 -0.033669
Huckel EHT eigenvalues for symmetry : 6
-0.243200
Huckel EHT eigenvalues for symmetry : 7
-0.243200
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 08:25:48 2019
Host name : nazare077.cluster
Title lines from ".mol" input file:
N2/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 EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 8 (point group: D2h)
@ Reference state symmetry 1 (irrep name : Ag )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
@ | Ag B3u B2u B1g B1u B2g B3g Au
--- | --- --- --- --- --- --- --- ---
@ Total number of orbitals 30 | 8 3 3 1 8 3 3 1
@ Number of basis functions 30 | 8 3 3 1 8 3 3 1
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 2 1 1 0 2 0 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
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -102.442392882 5.84D+00 -1.02D+02 2 1 1 0 2 0 1 0
Virial theorem: -V/T = 1.915864
@ MULPOP N _1 -0.00; N _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -105.569526826 1.70D+00 -3.13D+00 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.867712
@ MULPOP N _1 -0.00; N _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -105.658771364 2.69D-01 -8.92D-02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.888207
@ MULPOP N _1 0.00; N _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -105.663221907 4.42D-02 -4.45D-03 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.890008
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 5 -105.663429759 7.91D-03 -2.08D-04 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.890294
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 6 -105.663435155 6.56D-04 -5.40D-06 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.890260
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 7 -105.663435191 7.69D-05 -3.59D-08 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.890261
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 8 -105.663435191 4.31D-06 -4.52D-10 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.890261
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 9 -105.663435191 3.04D-07 -1.62D-12 3 1 1 0 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -105.663435191189 3.04D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 14
Orbital occupations : 3 1 1 0 2 0 0 0
Sym Hartree-Fock orbital energies
1 Ag -15.95771228 -1.57390552 -0.63064722 0.71012736 0.87301259
1.68395411 3.01289776 3.86437504
2 B3u -1.02152811 0.64241158 2.65985083
3 B2u -1.02152811 0.64241158 2.65985083
4 B1g 1.68395411
5 B1u -15.65035820 -0.57282510 0.61626123 1.66208303 2.61562831
2.76058608 4.81717581 11.14337879
6 B2g 0.49402728 1.34905506 4.25652560
7 B3g 0.49402728 1.34905506 4.25652560
8 Au 2.76058608
E(LUMO) : 0.49402728 au (symmetry 7)
- E(HOMO) : -0.57282510 au (symmetry 5)
------------------------------------------
gap : 1.06685238 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.027 0.006
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -105.663435191189
@ Nuclear repulsion: 44.545454545455
@ Electronic energy: -150.208889736644
@ Final gradient norm: 0.000000303741
Date and time (Linux) : Wed Oct 9 08:25:48 2019
Host name : nazare077.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 (Ag )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.6840 -0.1878 0.1584 0.0420 -0.2318 0.0000 0.7972
2 N :s -0.0272 0.4721 0.4162 0.1718 -1.1109 0.0000 1.7756
3 N :s 0.0194 -0.1513 0.1104 0.2701 1.6803 -0.0000 -1.4981
4 N :pz -0.0343 -0.5195 0.8863 -0.5334 -0.1837 0.0000 0.6173
5 N :pz 0.0118 0.2242 -0.1880 1.8673 -0.3853 -0.0000 0.8829
6 N :dxx -0.0025 0.0038 -0.0015 -0.0031 -0.1204 -0.2786 0.3524
7 N :dyy -0.0025 0.0038 -0.0015 -0.0031 -0.1204 0.2786 0.3524
8 N :dzz 0.0107 0.0593 -0.0813 -0.0603 -0.2800 0.0000 -0.6288
Orbital 8
1 N :s 0.9743
2 N :s 4.3363
3 N :s -1.7932
4 N :pz 1.0493
5 N :pz -0.2185
6 N :dxx -0.4146
7 N :dyy -0.4146
8 N :dzz -1.1302
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3
1 N :px 0.7317 0.6396 0.6732
2 N :px -0.2529 -0.9071 -0.4522
3 N :dxz -0.0507 -0.0475 0.8250
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3
1 N :py 0.7317 0.6396 0.6732
2 N :py -0.2529 -0.9071 -0.4522
3 N :dyz -0.0507 -0.0475 0.8250
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1
1 N :dxy 0.5573
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7263 -0.0131 -0.0358 0.4492 0.0590 0.0000 0.0814
2 N :s 0.0391 0.5214 0.2333 1.7654 -0.1463 -0.0000 -1.3261
3 N :s 0.0190 -0.3675 23.7087 -32.6873 13.4314 0.0000 -22.4398
4 N :pz -0.0178 0.3985 0.1366 1.0958 0.2634 0.0000 0.5178
5 N :pz -0.0014 0.1294 -6.8827 7.3265 -3.6153 -0.0000 5.1719
6 N :dxx -0.0027 0.0067 -0.0467 0.1624 -0.3934 -0.5661 0.9384
7 N :dyy -0.0027 0.0067 -0.0467 0.1624 -0.3934 0.5661 0.9384
8 N :dzz -0.0002 0.0031 0.0107 0.1048 0.3594 0.0000 0.6539
Orbital 8
1 N :s 3.5902
2 N :s 11.8141
3 N :s -5.9146
4 N :pz -4.6532
5 N :pz 1.8901
6 N :dxx -0.5381
7 N :dyy -0.5381
8 N :dzz 0.2932
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3
1 N :px 0.4140 -0.9047 -2.8390
2 N :px 1.5679 2.0240 0.4528
3 N :dxz -0.0194 -0.4000 1.5414
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3
1 N :py 0.4140 -0.9047 -2.8390
2 N :py 1.5679 2.0240 0.4528
3 N :dyz -0.0194 -0.4000 1.5414
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1
1 N :dxy 1.1323
Total CPU time used in SIRIUS : 0.05 seconds
Total wall time used in SIRIUS : 0.01 seconds
Date and time (Linux) : Wed Oct 9 08:25:48 2019
Host name : nazare077.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 31
Number of t2 amplitudes : 1964
Total number of amplitudes in ccsd : 1995
Iter. 1: Coupled cluster MP2 energy : -105.8717130653927683
Iter. 1: Coupled cluster CC2 energy : -105.8716889258509326
Iter. 2: Coupled cluster CC2 energy : -105.8723404534977419
Iter. 3: Coupled cluster CC2 energy : -105.8723788690942627
Iter. 4: Coupled cluster CC2 energy : -105.8723742393024168
Iter. 5: Coupled cluster CC2 energy : -105.8723744642334310
Iter. 6: Coupled cluster CC2 energy : -105.8723745605745989
Iter. 7: Coupled cluster CC2 energy : -105.8723745594690655
CC2 energy converged to within 0.10D-07 is -105.872374559469
Final 2-norm of the CC vector function: 6.89875013D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -105.6634351912
Total MP2 energy: -105.8717130654
Total CC2 energy: -105.8723745595
+--------------------------------------------+
! 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: 1995
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 12
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8564735092 23.3058297245
2 0.9581036380 26.0713262068
3 1.0731117222 29.2008553736
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -105.015901050270273
@@ 1 2 -104.914270921459305
@@ 1 3 -104.799262837246715
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.3058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6437 %
Double Excitation Contribution : 2.3563 %
||T1||/||T2|| : 6.4374
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | 0.969726 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | -0.048186 |
| 5 5 5 5 | 1 1 2 2 | 26 26 | 351 | 0.053283 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.039725 |
| 6 5 2 1 | 2 1 1 3 | 20 13 | 1086 | -0.036708 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.039725 |
| 7 5 3 1 | 2 1 1 3 | 23 13 | 1149 | -0.036708 |
| 1 5 5 1 | 2 1 2 3 | 31 13 | 1361 | -0.035697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.197630
Printed all double excitations greater than 0.030700
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.0713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0572 %
Double Excitation Contribution : 2.9428 %
||T1||/||T2|| : 5.7429
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.956655 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 11 11 | 66 | -0.052689 |
| 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | 0.048866 |
| 1 5 5 1 | 1 1 2 3 | 30 13 | 1331 | 0.045837 |
| 1 6 5 2 | 1 1 2 1 | 30 19 | 1337 | 0.045833 |
| 1 6 5 2 | 1 2 2 1 | 30 20 | 1338 | -0.039352 |
| 1 7 5 3 | 1 1 2 1 | 30 22 | 1340 | 0.045833 |
| 1 7 5 3 | 1 2 2 1 | 30 23 | 1341 | -0.039352 |
| 1 1 5 5 | 2 1 2 2 | 31 30 | 1378 | -0.045747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.197035
Printed all double excitations greater than 0.034309
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.2009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3392 %
Double Excitation Contribution : 2.6608 %
||T1||/||T2|| : 6.0484
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 12 | | 0.973388 |
+-----------------------------------------------------------------------------+
| 6 2 5 1 | 1 1 2 3 | 16 5 | 621 | 0.038779 |
| 7 3 5 1 | 1 1 2 3 | 16 5 | 792 | 0.038779 |
| 1 6 5 2 | 2 1 2 1 | 31 19 | 1367 | 0.039900 |
| 1 6 5 2 | 2 2 2 1 | 31 20 | 1368 | -0.036668 |
| 1 7 5 3 | 2 1 2 1 | 31 22 | 1370 | 0.039900 |
| 1 7 5 3 | 2 2 2 1 | 31 23 | 1371 | -0.036668 |
| 1 1 5 5 | 2 2 2 2 | 31 31 | 1379 | -0.041800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.197321
Printed all double excitations greater than 0.032624
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3959
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 12
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7441811160 20.2501982685
2 0.9278818624 25.2489498594
3 1.0012191731 27.2445595969
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -105.128193443496670
@@ 1 2 -104.944492697060838
@@ 1 3 -104.871155386393994
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.2502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6472 %
Double Excitation Contribution (+/-): 0.1060 % / 0.2468 %
||T1||/||T2|| : 16.8062
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | -0.471460 |
| 5 5 | 1 2 | 26 | | 0.859470 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 26 11 | (+) 336 | -0.015052 |
| 5 5 5 5 | 2 1 2 2 | 27 26 | (-) 377 | 0.012639 |
| 1 5 5 1 | 2 1 2 3 | 31 13 | (-) 1361 | -0.014373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.199647
Printed all double excitations greater than 0.011879
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.2489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8347 %
Double Excitation Contribution (+/-): 0.3519 % / 0.8134 %
||T1||/||T2|| : 9.2095
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.863870 |
| 5 5 | 1 2 | 26 | | 0.480047 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 26 11 | (-) 336 | 0.034787 |
| 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.023691 |
| 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.023691 |
| 1 1 5 5 | 2 1 2 2 | 31 30 | (-) 1378 | -0.022659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.198831
Printed all double excitations greater than 0.021590
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.2446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1741 %
Double Excitation Contribution (+/-): 0.2591 % / 0.5668 %
||T1||/||T2|| : 10.9579
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 12 | | 0.965326 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 12 11 | (-) 77 | 0.020923 |
| 1 6 5 2 | 2 1 2 1 | 31 19 | (-) 1367 | -0.019264 |
| 1 7 5 3 | 2 1 2 1 | 31 22 | (-) 1370 | -0.019264 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.199172
Printed all double excitations greater than 0.018176
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1638
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7081408209 19.2694919524
2 0.8427318127 22.9318991406
3 1.3198017766 35.9136332240
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -105.164233738565912
@@ 2 2 -105.029642746796540
@@ 2 3 -104.552572782869305
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.2695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7183 %
Double Excitation Contribution : 2.2817 %
||T1||/||T2|| : 6.5442
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.981740 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 2 3 3 2 | 6 28 | 492 | 0.031015 |
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.054909 |
| 6 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.038681 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.041733 |
| 6 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.037764 |
| 5 5 2 1 | 6 6 1 2 | 15 12 | 955 | -0.045790 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.197705
Printed all double excitations greater than 0.030211
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.9319 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5558 %
Double Excitation Contribution : 2.4442 %
||T1||/||T2|| : 6.3176
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.982534 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 4 3 2 | 6 9 | 150 | 0.035121 |
| 1 1 2 1 | 3 3 1 2 | 9 8 | 135 | -0.032332 |
| 1 1 2 1 | 4 3 1 2 | 10 8 | 136 | -0.057679 |
| 6 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.042812 |
| 5 1 2 5 | 2 3 1 2 | 11 32 | 1351 | 0.039123 |
| 5 1 2 5 | 3 3 1 2 | 12 32 | 1352 | -0.035841 |
| 5 1 2 5 | 5 3 1 2 | 14 32 | 1354 | 0.039572 |
| 5 1 2 5 | 6 3 1 2 | 15 32 | 1355 | -0.036054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.197541
Printed all double excitations greater than 0.031268
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.9136 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2583 %
Double Excitation Contribution : 2.7417 %
||T1||/||T2|| : 5.9559
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 | 7 | | 0.975858 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 2 3 | 4 12 | 202 | 0.050035 |
| 2 1 1 1 | 2 2 3 3 | 6 12 | 204 | 0.042810 |
| 6 1 5 1 | 2 1 2 3 | 17 11 | 197 | -0.069846 |
| 6 1 5 1 | 2 2 1 3 | 14 12 | 212 | 0.061038 |
| 8 5 3 1 | 1 5 1 3 | 16 17 | 1056 | 0.034128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.197239
Printed all double excitations greater than 0.033116
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3258
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6055860622 16.4788350108
2 0.8172073381 22.2373428566
3 1.3039276513 35.4816763024
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -105.266788497264841
@@ 2 2 -105.055167221355703
@@ 2 3 -104.568446908136920
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4992 %
Double Excitation Contribution (+/-): 0.1232 % / 0.3775 %
||T1||/||T2|| : 14.0961
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.978590 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.016819 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.018503 |
| 6 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.017476 |
| 5 5 2 1 | 6 6 1 2 | 15 12 | (-) 955 | 0.018707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.199499
Printed all double excitations greater than 0.014153
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.2373 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2808 %
Double Excitation Contribution (+/-): 0.1954 % / 0.5239 %
||T1||/||T2|| : 11.7490
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.986041 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 3 1 2 | 9 8 | (-) 135 | 0.017037 |
| 6 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.021098 |
| 5 1 2 5 | 2 3 1 2 | 11 32 | (-) 1351 | -0.020284 |
| 5 1 2 5 | 3 3 1 2 | 12 32 | (-) 1352 | 0.017828 |
| 5 1 2 5 | 5 3 1 2 | 14 32 | (-) 1354 | -0.020119 |
| 5 1 2 5 | 6 3 1 2 | 15 32 | (-) 1355 | 0.018002 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.199279
Printed all double excitations greater than 0.016961
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.4817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2074 %
Double Excitation Contribution (+/-): 0.1900 % / 0.6026 %
||T1||/||T2|| : 11.1878
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 | 7 | | 0.954123 |
| 6 5 | 2 2 | 17 | | 0.248116 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 2 3 | 4 12 | (-) 202 | -0.024048 |
| 2 1 1 1 | 2 2 3 3 | 6 12 | (+) 204 | 0.018978 |
| 2 1 1 1 | 2 2 3 3 | 6 12 | (-) 204 | -0.020610 |
| 6 1 5 1 | 2 1 2 3 | 17 11 | (-) 197 | 0.027231 |
| 6 1 5 1 | 2 2 1 3 | 14 12 | (-) 212 | -0.029802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.199206
Printed all double excitations greater than 0.017806
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1638
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 8
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7081408209 19.2694919523
2 0.8427318127 22.9318991412
3 1.3198017765 35.9136332206
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -105.164233738569365
@@ 3 2 -105.029642746774087
@@ 3 3 -104.552572782995441
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.2695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7183 %
Double Excitation Contribution : 2.2817 %
||T1||/||T2|| : 6.5442
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.981740 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | 492 | 0.031015 |
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.041733 |
| 7 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.037764 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.054909 |
| 7 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.038681 |
| 5 5 3 1 | 5 6 1 2 | 15 12 | 955 | -0.045790 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.197705
Printed all double excitations greater than 0.030211
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.9319 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5558 %
Double Excitation Contribution : 2.4442 %
||T1||/||T2|| : 6.3176
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | 0.982534 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 3 2 | 6 9 | 150 | 0.035121 |
| 1 1 3 1 | 2 3 1 2 | 9 8 | 135 | -0.032332 |
| 1 1 3 1 | 3 3 1 2 | 10 8 | 136 | -0.057679 |
| 7 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.042812 |
| 5 1 3 5 | 1 3 1 2 | 11 32 | 1351 | 0.039572 |
| 5 1 3 5 | 2 3 1 2 | 12 32 | 1352 | -0.036054 |
| 5 1 3 5 | 4 3 1 2 | 14 32 | 1354 | 0.039123 |
| 5 1 3 5 | 5 3 1 2 | 15 32 | 1355 | -0.035841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.197541
Printed all double excitations greater than 0.031268
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.9136 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2583 %
Double Excitation Contribution : 2.7417 %
||T1||/||T2|| : 5.9559
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 | 8 | | 0.975858 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 14 | 235 | 0.050035 |
| 1 1 3 1 | 5 3 1 3 | 12 13 | 228 | -0.069846 |
| 1 1 3 1 | 2 4 1 3 | 9 14 | 243 | 0.061038 |
| 7 1 5 1 | 2 3 2 3 | 17 13 | 233 | 0.042810 |
| 8 6 2 2 | 1 1 1 1 | 10 19 | 1090 | 0.034128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.197239
Printed all double excitations greater than 0.033116
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3258
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 8
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6055860623 16.4788350140
2 0.8172073381 22.2373428565
3 1.3039276512 35.4816762997
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -105.266788497148781
@@ 3 2 -105.055167221359838
@@ 3 3 -104.568446908236538
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4992 %
Double Excitation Contribution (+/-): 0.1232 % / 0.3775 %
||T1||/||T2|| : 14.0961
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.978590 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.018503 |
| 7 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.017476 |
| 7 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.016819 |
| 5 5 3 1 | 5 6 1 2 | 15 12 | (-) 955 | 0.018707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.199499
Printed all double excitations greater than 0.014153
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.2373 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2808 %
Double Excitation Contribution (+/-): 0.1954 % / 0.5239 %
||T1||/||T2|| : 11.7490
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | 0.986041 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 2 3 1 2 | 9 8 | (-) 135 | 0.017037 |
| 7 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.021098 |
| 5 1 3 5 | 1 3 1 2 | 11 32 | (-) 1351 | -0.020119 |
| 5 1 3 5 | 2 3 1 2 | 12 32 | (-) 1352 | 0.018002 |
| 5 1 3 5 | 4 3 1 2 | 14 32 | (-) 1354 | -0.020284 |
| 5 1 3 5 | 5 3 1 2 | 15 32 | (-) 1355 | 0.017828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.199279
Printed all double excitations greater than 0.016961
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.4817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2074 %
Double Excitation Contribution (+/-): 0.1900 % / 0.6026 %
||T1||/||T2|| : 11.1878
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 | 8 | | 0.954123 |
| 7 5 | 2 2 | 17 | | 0.248116 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 14 | (-) 235 | -0.024048 |
| 1 1 3 1 | 5 3 1 3 | 12 13 | (-) 228 | 0.027231 |
| 1 1 3 1 | 2 4 1 3 | 9 14 | (-) 243 | -0.029802 |
| 7 1 5 1 | 2 3 2 3 | 17 13 | (-) 233 | -0.020610 |
| 2 1 3 2 | 2 5 1 1 | 7 11 | (+) 655 | -0.018978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.199206
Printed all double excitations greater than 0.017806
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1386
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 4
Start vector guessed from diagonal
... selected element no.295
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.2087876448 32.8927850311
2 1.2159450619 33.0875482573
3 1.7512026732 47.6526487706
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -104.663586914661408
@@ 4 2 -104.656429497577832
@@ 4 3 -104.121171886246756
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.8928 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9247 %
Double Excitation Contribution : 2.0753 %
||T1||/||T2|| : 6.8692
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 | 6 | | 0.699704 |
| 3 2 | 1 1 | 4 | | 0.699704 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 3 | 1 13 | 433 | 0.035950 |
| 4 1 1 1 | 1 3 3 3 | 3 13 | 435 | 0.033109 |
| 4 1 1 1 | 1 4 2 3 | 2 14 | 443 | 0.029104 |
| 3 1 2 1 | 2 2 1 3 | 5 12 | 428 | -0.030777 |
| 3 3 2 3 | 1 2 1 1 | 4 19 | 490 | -0.030777 |
| 8 3 5 3 | 1 2 2 1 | 9 19 | 495 | 0.033109 |
| 4 5 1 5 | 1 1 2 1 | 2 20 | 497 | 0.035950 |
| 4 5 1 5 | 1 2 1 1 | 1 21 | 505 | 0.029104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.197914
Printed all double excitations greater than 0.028812
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.0875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0032 %
Double Excitation Contribution : 1.9968 %
||T1||/||T2|| : 7.0057
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 | 6 | | -0.700007 |
| 3 2 | 1 1 | 4 | | 0.700007 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 3 | 1 13 | 433 | 0.031149 |
| 4 1 1 1 | 1 3 3 3 | 3 13 | 435 | 0.031149 |
| 4 1 1 1 | 1 4 2 3 | 2 14 | 443 | 0.029248 |
| 3 1 2 1 | 2 2 1 3 | 5 12 | 428 | -0.030917 |
| 3 3 2 3 | 1 2 1 1 | 4 19 | 490 | 0.030917 |
| 8 3 5 3 | 1 2 2 1 | 9 19 | 495 | -0.031149 |
| 4 5 1 5 | 1 1 2 1 | 2 20 | 497 | -0.031149 |
| 4 5 1 5 | 1 2 1 1 | 1 21 | 505 | -0.029248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.197993
Printed all double excitations greater than 0.028262
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 47.6526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7374 %
Double Excitation Contribution : 2.2626 %
||T1||/||T2|| : 6.5724
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 3 | | 0.984619 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.064001 |
| 6 1 3 5 | 1 4 1 2 | 7 33 | 1362 | 0.036500 |
| 6 1 3 5 | 2 4 1 2 | 8 33 | 1363 | -0.033813 |
| 6 1 3 5 | 2 5 1 2 | 8 34 | 1374 | -0.039074 |
| 4 1 5 5 | 1 4 1 2 | 10 33 | 1365 | 0.036500 |
| 4 1 5 5 | 1 4 2 2 | 11 33 | 1366 | -0.033813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.197724
Printed all double excitations greater than 0.030084
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2763
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 4
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1905976079 32.3978089468
2 1.2177272392 33.1360437690
3 1.7370368375 47.2671767715
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -104.681776951614225
@@ 4 2 -104.654647320262896
@@ 4 3 -104.135337721989757
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.3978 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3988 %
Double Excitation Contribution (+/-): 0.1571 % / 0.4441 %
||T1||/||T2|| : 12.8583
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 | 6 | | 0.704857 |
| 3 2 | 1 1 | 4 | | 0.704857 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 40 | 0.003907 |
| 3 2 1 1 | 1 1 3 2 | 5 3 | (-) 41 | 0.004125 |
| 3 2 1 1 | 2 1 3 2 | 6 3 | (-) 42 | -0.004442 |
| 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 57 | -0.003907 |
| 3 2 1 1 | 1 1 2 3 | 3 5 | (-) 75 | -0.004125 |
| 3 2 1 1 | 2 1 2 3 | 4 5 | (+) 76 | -0.003685 |
| 3 2 1 1 | 1 2 2 3 | 3 6 | (+) 93 | 0.003685 |
| 3 2 1 1 | 1 2 2 3 | 3 6 | (-) 93 | 0.004442 |
| 1 2 3 1 | 2 1 1 2 | 9 3 | (-) 45 | 0.008951 |
| 1 2 3 1 | 5 1 1 2 | 12 3 | (+) 48 | 0.006344 |
| 1 2 3 1 | 5 1 1 2 | 12 3 | (-) 48 | -0.010678 |
| 1 2 3 1 | 1 1 1 3 | 8 5 | (-) 80 | -0.006091 |
| 7 2 5 1 | 1 1 2 2 | 16 3 | (+) 52 | 0.006836 |
| 7 2 5 1 | 1 1 2 2 | 16 3 | (-) 52 | -0.009918 |
| 7 2 5 1 | 2 1 2 2 | 17 3 | (+) 53 | -0.004073 |
| 7 2 5 1 | 2 1 2 2 | 17 3 | (-) 53 | 0.007038 |
| 7 2 5 1 | 1 1 2 3 | 16 5 | (-) 88 | -0.008192 |
| 7 2 5 1 | 2 1 2 3 | 17 5 | (-) 89 | 0.004031 |
| 3 1 1 2 | 1 1 2 1 | 3 7 | (+) 111 | 0.006344 |
| 3 1 1 2 | 1 1 2 1 | 3 7 | (-) 111 | 0.010678 |
| 3 1 1 2 | 1 3 3 1 | 5 9 | (-) 149 | 0.006091 |
| 3 1 1 2 | 1 4 2 1 | 3 10 | (-) 165 | 0.008951 |
| 1 1 3 2 | 1 1 1 1 | 8 7 | (-) 116 | 0.004344 |
| 1 1 3 2 | 2 3 1 1 | 9 9 | (-) 153 | 0.006101 |
| 1 1 3 2 | 5 3 1 1 | 12 9 | (-) 156 | -0.004344 |
| 1 1 3 2 | 1 4 1 1 | 8 10 | (+) 170 | 0.008679 |
| 1 1 3 2 | 1 4 1 1 | 8 10 | (-) 170 | 0.006101 |
| 7 1 5 2 | 1 2 2 1 | 16 8 | (+) 142 | -0.003173 |
| 7 1 5 2 | 1 3 2 1 | 16 9 | (+) 160 | 0.009384 |
| 7 1 5 2 | 1 3 2 1 | 16 9 | (-) 160 | -0.009435 |
| 3 6 1 5 | 1 1 2 2 | 3 16 | (+) 273 | 0.006836 |
| 3 6 1 5 | 1 1 2 2 | 3 16 | (-) 273 | 0.009918 |
| 3 6 1 5 | 1 1 3 2 | 5 16 | (-) 275 | 0.008192 |
| 3 6 1 5 | 1 2 2 2 | 3 17 | (+) 291 | -0.004073 |
| 3 6 1 5 | 1 2 2 2 | 3 17 | (-) 291 | -0.007038 |
| 3 6 1 5 | 1 2 3 2 | 5 17 | (-) 293 | -0.004031 |
| 4 6 2 5 | 1 1 1 2 | 7 16 | (+) 277 | -0.003173 |
| 1 6 3 5 | 1 1 1 2 | 8 16 | (+) 278 | 0.009384 |
| 1 6 3 5 | 1 1 1 2 | 8 16 | (-) 278 | 0.009435 |
| 4 1 1 1 | 1 2 1 3 | 1 12 | (+) 424 | -0.004197 |
| 4 1 1 1 | 1 2 1 3 | 1 12 | (-) 424 | 0.006516 |
| 4 1 1 1 | 1 2 2 3 | 2 12 | (+) 425 | 0.004563 |
| 4 1 1 1 | 1 2 2 3 | 2 12 | (-) 425 | 0.006146 |
| 4 1 1 1 | 1 2 3 3 | 3 12 | (+) 426 | -0.005271 |
| 4 1 1 1 | 1 3 1 3 | 1 13 | (-) 433 | -0.014463 |
| 4 1 1 1 | 1 3 2 3 | 2 13 | (-) 434 | 0.003329 |
| 4 1 1 1 | 1 3 3 3 | 3 13 | (-) 435 | -0.013043 |
| 4 1 1 1 | 1 4 2 3 | 2 14 | (+) 443 | 0.010765 |
| 4 1 1 1 | 1 4 2 3 | 2 14 | (-) 443 | -0.014497 |
| 4 1 1 1 | 1 4 3 3 | 3 14 | (+) 444 | 0.006394 |
| 4 1 1 1 | 1 4 3 3 | 3 14 | (-) 444 | -0.008749 |
| 3 1 2 1 | 2 2 1 3 | 5 12 | (+) 428 | -0.013364 |
| 3 1 2 1 | 2 2 1 3 | 5 12 | (-) 428 | 0.015354 |
| 3 1 2 1 | 2 4 1 3 | 5 14 | (-) 446 | 0.003673 |
| 2 1 3 1 | 1 2 1 3 | 6 12 | (-) 429 | 0.008134 |
| 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 423 | 0.005036 |
| 8 1 5 1 | 1 2 1 3 | 8 12 | (+) 431 | 0.003393 |
| 8 1 5 1 | 1 2 1 3 | 8 12 | (-) 431 | -0.004900 |
| 4 3 1 3 | 1 2 1 1 | 1 19 | (+) 487 | -0.004563 |
| 4 3 1 3 | 1 2 1 1 | 1 19 | (-) 487 | -0.006146 |
| 4 3 1 3 | 1 2 2 1 | 2 19 | (+) 488 | -0.005271 |
| 3 3 2 3 | 1 2 1 1 | 4 19 | (+) 490 | -0.013364 |
| 3 3 2 3 | 1 2 1 1 | 4 19 | (-) 490 | 0.015354 |
| 3 3 2 3 | 2 2 1 1 | 5 19 | (-) 491 | 0.008134 |
| 2 3 3 3 | 2 2 1 1 | 7 19 | (+) 493 | 0.003393 |
| 2 3 3 3 | 2 2 1 1 | 7 19 | (-) 493 | -0.004900 |
| 8 3 5 3 | 1 1 1 1 | 8 18 | (+) 485 | 0.005036 |
| 8 3 5 3 | 1 1 2 1 | 9 18 | (+) 486 | -0.004197 |
| 8 3 5 3 | 1 1 2 1 | 9 18 | (-) 486 | 0.006516 |
| 8 3 5 3 | 1 2 2 1 | 9 19 | (-) 495 | -0.013043 |
| 4 5 1 5 | 1 1 2 1 | 2 20 | (-) 497 | -0.014463 |
| 4 5 1 5 | 1 1 3 1 | 3 20 | (-) 498 | 0.003329 |
| 4 5 1 5 | 1 2 1 1 | 1 21 | (+) 505 | 0.010765 |
| 4 5 1 5 | 1 2 1 1 | 1 21 | (-) 505 | -0.014497 |
| 4 5 1 5 | 1 2 2 1 | 2 21 | (+) 506 | 0.006394 |
| 4 5 1 5 | 1 2 2 1 | 2 21 | (-) 506 | -0.008749 |
| 3 5 2 5 | 1 2 1 1 | 4 21 | (-) 508 | -0.003673 |
| 3 6 5 1 | 1 1 2 3 | 19 7 | (-) 742 | 0.007915 |
| 3 6 5 1 | 1 2 2 3 | 19 8 | (-) 762 | -0.004430 |
| 7 2 1 5 | 1 1 3 2 | 7 19 | (-) 970 | -0.007915 |
| 7 2 1 5 | 2 1 3 2 | 8 19 | (-) 971 | 0.004430 |
| 3 2 5 5 | 2 1 2 2 | 20 19 | (-) 983 | -0.003744 |
| 3 2 5 5 | 1 2 2 2 | 19 20 | (-) 1002 | 0.003744 |
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.003830 |
| 8 5 1 1 | 1 3 1 3 | 1 15 | (-) 1158 | -0.003400 |
| 8 5 1 1 | 1 3 2 3 | 2 15 | (-) 1159 | 0.003285 |
| 7 5 2 1 | 1 6 1 2 | 4 12 | (+) 1128 | -0.004911 |
| 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | -0.004282 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1162 | 0.004165 |
| 4 5 5 1 | 1 6 2 2 | 11 12 | (-) 1135 | -0.004228 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.003830 |
| 8 7 1 3 | 1 1 3 1 | 3 22 | (-) 1237 | -0.004228 |
| 7 7 2 3 | 1 3 1 1 | 4 24 | (+) 1260 | 0.004911 |
| 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | -0.004282 |
| 7 7 2 3 | 2 3 1 1 | 5 24 | (-) 1261 | 0.004165 |
| 6 7 3 3 | 1 3 1 1 | 7 24 | (-) 1263 | -0.003400 |
| 6 7 3 3 | 2 3 1 1 | 8 24 | (-) 1264 | 0.003285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9995
Printed all single excitations greater than 0.199398
Printed all double excitations greater than 0.003101
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.1360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3415 %
Double Excitation Contribution (+/-): 0.1603 % / 0.4982 %
||T1||/||T2|| : 12.2827
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 | 6 | | -0.704770 |
| 3 2 | 1 1 | 4 | | 0.704770 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 3 | 1 13 | (-) 433 | -0.017131 |
| 4 5 1 5 | 1 1 2 1 | 2 20 | (-) 497 | 0.017131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9970
Printed all single excitations greater than 0.199340
Printed all double excitations greater than 0.016229
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 47.2672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4675 %
Double Excitation Contribution (+/-): 0.1376 % / 0.3949 %
||T1||/||T2|| : 13.6671
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 3 | | 0.992949 |
+-----------------------------------------------------------------------------+
| 6 1 3 5 | 1 4 1 2 | 7 33 | (-) 1362 | -0.017980 |
| 6 1 3 5 | 2 4 1 2 | 8 33 | (-) 1363 | 0.016734 |
| 6 1 3 5 | 2 5 1 2 | 8 34 | (-) 1374 | 0.019429 |
| 4 1 5 5 | 1 4 1 2 | 10 33 | (-) 1365 | -0.017980 |
| 4 1 5 5 | 1 4 2 2 | 11 33 | (-) 1366 | 0.016734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.199467
Printed all double excitations greater than 0.014595
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1907
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. 31
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8411636654 22.8892276821
2 0.9312744315 25.3412663610
3 1.0217241377 27.8025280684
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -105.031210894089568
@@ 5 2 -104.941100127948587
@@ 5 3 -104.850650421738194
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.8892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2967 %
Double Excitation Contribution : 2.7033 %
||T1||/||T2|| : 5.9993
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 30 | | -0.418491 |
| 5 1 | 1 3 | 13 | | 0.885668 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 3 | 9 12 | 383 | -0.070291 |
| 5 1 1 1 | 2 2 3 3 | 14 12 | 388 | 0.033232 |
| 5 1 1 1 | 4 2 3 3 | 16 12 | 390 | 0.033232 |
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.078185 |
| 1 5 5 5 | 2 2 1 2 | 26 27 | 910 | 0.034636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.197278
Printed all double excitations greater than 0.032883
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.3413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8666 %
Double Excitation Contribution : 3.1334 %
||T1||/||T2|| : 5.5600
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 30 | | 0.895165 |
| 5 1 | 1 3 | 13 | | 0.402622 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 1 2 1 1 | 25 17 | 569 | 0.047718 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.038831 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | 600 | -0.040323 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | 662 | 0.047718 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | 693 | -0.040323 |
| 5 5 1 5 | 1 3 2 2 | 7 28 | 925 | 0.066079 |
| 7 5 3 5 | 2 3 1 2 | 23 28 | 941 | -0.044834 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.038831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.196842
Printed all double excitations greater than 0.035403
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.8025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4333 %
Double Excitation Contribution : 2.5667 %
||T1||/||T2|| : 6.1612
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 2 | 31 | | 0.905059 |
| 6 2 | 1 1 | 19 | | 0.271801 |
| 7 3 | 1 1 | 22 | | 0.271801 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 2 2 1 1 | 26 17 | 570 | 0.032624 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | 601 | -0.036798 |
| 5 5 1 5 | 5 1 3 1 | 17 20 | 663 | 0.032624 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | 694 | -0.036798 |
| 7 5 3 5 | 3 3 1 2 | 24 28 | 942 | -0.065336 |
| 2 6 5 5 | 2 2 2 2 | 20 17 | 1394 | 0.040544 |
| 3 7 5 5 | 2 2 2 2 | 20 17 | 1754 | 0.040544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.197417
Printed all double excitations greater than 0.032042
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3780
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. 31
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7567833631 20.5931228558
2 0.9183657819 24.9900041356
3 0.9790747015 26.6419778725
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -105.115591196413703
@@ 5 2 -104.954008777605367
@@ 5 3 -104.893299857979670
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.5931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6299 %
Double Excitation Contribution (+/-): 0.0954 % / 0.2747 %
||T1||/||T2|| : 16.4074
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 30 | | -0.596939 |
| 5 1 | 1 3 | 13 | | 0.768967 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 3 | 9 12 | (-) 383 | 0.013094 |
| 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.013176 |
| 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | -0.013176 |
| 6 1 1 2 | 1 3 3 1 | 7 9 | (+) 1221 | -0.014052 |
| 7 1 1 3 | 2 3 2 1 | 5 10 | (+) 1599 | -0.014052 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.199630
Printed all double excitations greater than 0.012167
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.9900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8054 %
Double Excitation Contribution (+/-): 0.3461 % / 0.8485 %
||T1||/||T2|| : 9.0944
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 30 | | 0.788157 |
| 5 1 | 1 3 | 13 | | 0.602475 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 3 | 9 12 | (-) 383 | 0.025641 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | 0.023187 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.022648 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.023187 |
| 7 5 3 5 | 2 3 1 2 | 23 28 | (-) 941 | -0.022179 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.022648 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.198802
Printed all double excitations greater than 0.021860
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.6420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3391 %
Double Excitation Contribution (+/-): 0.1719 % / 0.4890 %
||T1||/||T2|| : 12.2598
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 2 | 31 | | 0.839659 |
| 6 2 | 1 1 | 19 | | -0.337394 |
| 7 3 | 1 1 | 22 | | -0.337394 |
+-----------------------------------------------------------------------------+
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.017662 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.017662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.199338
Printed all double excitations greater than 0.016260
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1630
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 10
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6888416451 18.7443346650
2 0.8116123491 22.0850954598
3 1.2547932439 34.1446610628
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -105.183532914354814
@@ 6 2 -105.060762210408157
@@ 6 3 -104.617581315605420
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.7443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4688 %
Double Excitation Contribution : 2.5312 %
||T1||/||T2|| : 6.2054
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.970457 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 5 3 1 | 18 11 | 358 | -0.036994 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.050790 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.039135 |
| 5 6 1 5 | 4 1 1 1 | 4 13 | 412 | -0.036032 |
| 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.045093 |
| 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.033549 |
| 2 1 5 1 | 1 5 1 2 | 17 10 | 809 | -0.042291 |
| 2 1 5 1 | 2 5 1 2 | 18 10 | 810 | -0.033106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.197453
Printed all double excitations greater than 0.031820
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9321 %
Double Excitation Contribution : 2.0679 %
||T1||/||T2|| : 6.8817
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 19 | | 0.982021 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 1 5 2 1 | 7 11 | 347 | -0.035725 |
| 7 1 3 2 | 2 4 1 1 | 23 10 | 329 | 0.040073 |
| 5 4 1 3 | 3 1 2 1 | 9 12 | 383 | 0.039836 |
| 1 4 5 3 | 3 1 1 1 | 27 12 | 401 | -0.036067 |
| 5 6 1 5 | 1 2 1 2 | 1 17 | 545 | -0.058141 |
| 5 5 2 5 | 1 4 1 2 | 10 29 | 1182 | -0.038083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.197921
Printed all double excitations greater than 0.028761
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.1447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8770 %
Double Excitation Contribution : 3.1230 %
||T1||/||T2|| : 5.5696
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 10 | | 0.979407 |
+-----------------------------------------------------------------------------+
| 5 1 2 1 | 1 5 1 3 | 10 15 | 902 | -0.071579 |
| 5 1 2 1 | 6 5 1 3 | 15 15 | 907 | 0.053512 |
| 2 1 5 1 | 1 5 1 3 | 17 15 | 909 | 0.047418 |
| 6 2 1 2 | 2 1 2 1 | 5 16 | 917 | 0.077240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.196852
Printed all double excitations greater than 0.035344
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3240
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 10
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6311596547 17.1747278626
2 0.8004874537 21.7823716574
3 1.2393395127 33.7241436460
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -105.241214904743799
@@ 6 2 -105.071887105785365
@@ 6 3 -104.633035046794021
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.1747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3738 %
Double Excitation Contribution (+/-): 0.1689 % / 0.4573 %
||T1||/||T2|| : 12.5973
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.970746 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 5 3 1 | 18 11 | (-) 358 | -0.017002 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.018752 |
| 5 6 1 5 | 4 1 1 1 | 4 13 | (-) 412 | -0.017569 |
| 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.018680 |
| 2 1 5 1 | 1 5 1 2 | 17 10 | (-) 809 | 0.016019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.199373
Printed all double excitations greater than 0.015827
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.7824 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4168 %
Double Excitation Contribution (+/-): 0.1456 % / 0.4376 %
||T1||/||T2|| : 13.0558
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 19 | | 0.983396 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 1 5 2 1 | 7 11 | (-) 347 | -0.017663 |
| 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.019813 |
| 5 4 1 3 | 3 1 2 1 | 9 12 | (-) 383 | 0.019761 |
| 1 4 5 3 | 3 1 1 1 | 27 12 | (-) 401 | -0.017821 |
| 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.016612 |
| 5 5 2 5 | 1 4 1 2 | 10 29 | (-) 1182 | 0.019458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.199416
Printed all double excitations greater than 0.015274
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.7241 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0339 %
Double Excitation Contribution (+/-): 0.2778 % / 0.6882 %
||T1||/||T2|| : 10.1249
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 10 | | 0.984394 |
+-----------------------------------------------------------------------------+
| 5 1 2 1 | 1 5 1 3 | 10 15 | (+) 902 | -0.028203 |
| 5 1 2 1 | 1 5 1 3 | 10 15 | (-) 902 | 0.035577 |
| 5 1 2 1 | 6 5 1 3 | 15 15 | (-) 907 | -0.027703 |
| 2 1 5 1 | 1 5 1 3 | 17 15 | (-) 909 | -0.023547 |
| 6 2 1 2 | 2 1 2 1 | 5 16 | (-) 917 | -0.028916 |
| 5 3 3 2 | 4 2 1 1 | 14 5 | (+) 1326 | -0.022309 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.199032
Printed all double excitations greater than 0.019658
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1630
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 11
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6888416452 18.7443346666
2 0.8116123490 22.0850954594
3 1.2547932437 34.1446610588
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -105.183532914297729
@@ 7 2 -105.060762210422752
@@ 7 3 -104.617581315755587
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.7443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4688 %
Double Excitation Contribution : 2.5312 %
||T1||/||T2|| : 6.2054
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.970457 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 4 3 1 | 18 11 | 358 | -0.036032 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.050790 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.039135 |
| 5 7 1 5 | 4 1 1 1 | 4 13 | 412 | -0.036994 |
| 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.045093 |
| 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.033549 |
| 3 1 5 1 | 1 5 1 2 | 17 10 | 989 | -0.042291 |
| 3 1 5 1 | 2 5 1 2 | 18 10 | 990 | -0.033106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.197453
Printed all double excitations greater than 0.031820
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9321 %
Double Excitation Contribution : 2.0679 %
||T1||/||T2|| : 6.8817
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 19 | | 0.982021 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 1 4 2 1 | 7 11 | 347 | -0.036067 |
| 5 1 1 3 | 3 5 2 1 | 9 12 | 383 | 0.040073 |
| 7 1 3 3 | 2 3 1 1 | 23 10 | 329 | 0.039836 |
| 1 1 5 3 | 3 5 1 1 | 27 12 | 401 | -0.035725 |
| 5 7 1 5 | 1 2 1 2 | 1 17 | 545 | -0.058141 |
| 8 5 2 5 | 1 4 1 2 | 10 29 | 1362 | -0.038083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.197921
Printed all double excitations greater than 0.028761
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.1447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8770 %
Double Excitation Contribution : 3.1230 %
||T1||/||T2|| : 5.5696
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 11 | | 0.979407 |
+-----------------------------------------------------------------------------+
| 7 2 1 2 | 1 2 1 1 | 1 17 | 1113 | -0.071579 |
| 7 2 1 2 | 3 2 2 1 | 6 17 | 1118 | 0.047418 |
| 7 2 1 2 | 2 2 3 1 | 8 17 | 1120 | 0.053512 |
| 5 2 3 2 | 6 2 1 1 | 16 17 | 1128 | 0.077240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.196852
Printed all double excitations greater than 0.035344
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3240
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 11
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6311596548 17.1747278652
2 0.8004874537 21.7823716582
3 1.2393395126 33.7241436437
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -105.241214904648459
@@ 7 2 -105.071887105757213
@@ 7 3 -104.633035046876515
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.1747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3738 %
Double Excitation Contribution (+/-): 0.1689 % / 0.4573 %
||T1||/||T2|| : 12.5973
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.970746 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 4 3 1 | 18 11 | (-) 358 | -0.017569 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.018752 |
| 5 7 1 5 | 4 1 1 1 | 4 13 | (-) 412 | -0.017002 |
| 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.018680 |
| 3 1 5 1 | 1 5 1 2 | 17 10 | (-) 989 | 0.016019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.199373
Printed all double excitations greater than 0.015827
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.7824 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4168 %
Double Excitation Contribution (+/-): 0.1456 % / 0.4376 %
||T1||/||T2|| : 13.0558
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 19 | | 0.983396 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 1 4 2 1 | 7 11 | (-) 347 | -0.017821 |
| 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.019813 |
| 7 1 3 3 | 2 3 1 1 | 23 10 | (-) 329 | 0.019761 |
| 1 1 5 3 | 3 5 1 1 | 27 12 | (-) 401 | -0.017663 |
| 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.016612 |
| 8 5 2 5 | 1 4 1 2 | 10 29 | (-) 1362 | 0.019458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.199416
Printed all double excitations greater than 0.015274
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.7241 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0339 %
Double Excitation Contribution (+/-): 0.2778 % / 0.6882 %
||T1||/||T2|| : 10.1249
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 11 | | 0.984394 |
+-----------------------------------------------------------------------------+
| 7 2 1 2 | 1 2 1 1 | 1 17 | (+) 1113 | -0.028203 |
| 7 2 1 2 | 1 2 1 1 | 1 17 | (-) 1113 | 0.035577 |
| 7 2 1 2 | 3 2 2 1 | 6 17 | (+) 1118 | 0.022309 |
| 7 2 1 2 | 3 2 2 1 | 6 17 | (-) 1118 | -0.023547 |
| 7 2 1 2 | 2 2 3 1 | 8 17 | (-) 1120 | -0.027703 |
| 5 2 3 2 | 6 2 1 1 | 16 17 | (-) 1128 | -0.028916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.199032
Printed all double excitations greater than 0.019658
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1378
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 4
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no.441
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0522683644 28.6336787544
2 1.0540571557 28.6823542420
3 1.7498411057 47.6155986342
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -104.820106195115699
@@ 8 2 -104.818317403806503
@@ 8 3 -104.122533453747891
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.6337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1132 %
Double Excitation Contribution : 1.8868 %
||T1||/||T2|| : 7.2112
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.690829 |
| 7 2 | 1 1 | 4 | | -0.690824 |
+-----------------------------------------------------------------------------+
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | -0.027540 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.032917 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.032412 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | 0.027540 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.032413 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.032917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.198104
Printed all double excitations greater than 0.027472
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.6824 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8066 %
Double Excitation Contribution : 2.1934 %
||T1||/||T2|| : 6.6776
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.691687 |
| 7 2 | 1 1 | 4 | | 0.691683 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.032267 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.032271 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | -0.033355 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | 0.032771 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.032771 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.033355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.197794
Printed all double excitations greater than 0.029620
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 47.6156 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8220 %
Double Excitation Contribution : 2.1780 %
||T1||/||T2|| : 6.7017
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 11 | | 0.978409 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | 0.036692 |
| 5 2 1 3 | 4 1 1 1 | 4 6 | 174 | -0.034231 |
| 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.036692 |
| 1 2 5 3 | 2 1 2 1 | 31 6 | 201 | -0.034231 |
| 5 8 1 5 | 1 1 1 2 | 1 9 | 273 | -0.040759 |
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | -0.036777 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | -0.036780 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.197810
Printed all double excitations greater than 0.029516
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2745
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 4
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no.441
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0221131011 27.8131122996
2 1.0515184141 28.6132715704
3 1.7106662599 46.5495968525
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -104.850261458386157
@@ 8 2 -104.820856145352082
@@ 8 3 -104.161708299594849
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.8131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4302 %
Double Excitation Contribution (+/-): 0.1638 % / 0.4061 %
||T1||/||T2|| : 13.2093
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.690242 |
| 7 2 | 1 1 | 4 | | 0.690242 |
+-----------------------------------------------------------------------------+
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | 0.015882 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | 0.015882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.199429
Printed all double excitations greater than 0.015098
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.6133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2770 %
Double Excitation Contribution (+/-): 0.1977 % / 0.5252 %
||T1||/||T2|| : 11.7185
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | -0.694652 |
| 7 2 | 1 1 | 4 | | 0.694652 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | 0.005065 |
| 1 3 5 2 | 4 2 1 1 | 28 5 | (-) 164 | 0.005899 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.004276 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | 0.003662 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 171 | 0.004107 |
| 5 2 1 3 | 6 1 1 1 | 6 6 | (-) 176 | 0.003842 |
| 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | -0.004583 |
| 5 2 1 3 | 1 2 1 1 | 1 7 | (-) 205 | -0.003842 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.005065 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | (-) 191 | -0.005899 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | -0.010300 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.003662 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | 0.004276 |
| 1 2 5 3 | 4 1 1 1 | 28 6 | (-) 198 | -0.004107 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | (+) 202 | -0.005140 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | (+) 203 | 0.004158 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | 0.004583 |
| 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.003651 |
| 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | -0.003651 |
| 1 8 5 5 | 3 1 1 1 | 27 8 | (-) 265 | 0.003515 |
| 1 8 5 5 | 5 1 1 1 | 29 8 | (-) 267 | -0.003515 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | 0.008459 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | 0.008459 |
| 6 3 1 1 | 2 1 3 3 | 8 5 | (+) 394 | 0.004829 |
| 6 3 1 1 | 2 1 3 3 | 8 5 | (-) 394 | -0.004120 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | (+) 376 | -0.013521 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | 0.012876 |
| 5 3 2 1 | 2 2 1 2 | 11 4 | (+) 377 | 0.004829 |
| 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | -0.007331 |
| 5 3 2 1 | 2 2 1 3 | 11 6 | (+) 417 | -0.004045 |
| 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | 0.003659 |
| 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | 0.004529 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | -0.003869 |
| 2 3 5 1 | 1 1 2 2 | 19 3 | (-) 365 | -0.005722 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | 0.004378 |
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.016018 |
| 6 4 1 2 | 2 1 2 1 | 5 7 | (-) 431 | -0.004736 |
| 6 1 1 3 | 2 1 1 1 | 2 8 | (-) 448 | -0.005177 |
| 6 1 1 3 | 3 5 2 1 | 6 12 | (-) 532 | 0.005371 |
| 5 1 2 3 | 5 4 1 1 | 14 11 | (+) 520 | 0.004020 |
| 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.004434 |
| 8 1 3 3 | 1 3 1 1 | 16 10 | (+) 502 | -0.003608 |
| 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | -0.011395 |
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | 0.004079 |
| 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.003759 |
| 2 1 5 3 | 1 3 1 1 | 17 10 | (+) 503 | -0.003794 |
| 2 7 5 5 | 1 2 1 1 | 17 14 | (+) 583 | 0.003932 |
| 2 7 5 5 | 1 2 1 1 | 17 14 | (-) 583 | -0.005371 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.003702 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.008459 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.008459 |
| 7 2 1 1 | 2 1 3 3 | 8 5 | (-) 754 | 0.004120 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.012876 |
| 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | 0.007331 |
| 5 2 3 1 | 1 2 1 3 | 11 6 | (+) 777 | 0.004045 |
| 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003659 |
| 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | -0.004529 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.003869 |
| 3 2 5 1 | 1 1 2 2 | 19 3 | (-) 725 | 0.005722 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.004378 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.016018 |
| 7 1 1 2 | 2 1 2 1 | 5 7 | (-) 791 | 0.004736 |
| 7 1 1 2 | 2 2 1 1 | 2 8 | (-) 808 | 0.005177 |
| 5 1 3 2 | 4 3 1 1 | 14 9 | (-) 840 | 0.005371 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | 0.011395 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.004079 |
| 5 1 3 2 | 4 5 1 1 | 14 11 | (+) 880 | 0.003608 |
| 5 1 3 2 | 5 5 1 1 | 15 11 | (+) 881 | 0.003794 |
| 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | 0.003759 |
| 5 4 3 3 | 2 1 1 1 | 12 12 | (+) 898 | -0.004020 |
| 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | 0.004434 |
| 7 6 1 5 | 3 1 1 1 | 3 13 | (+) 909 | 0.003932 |
| 7 6 1 5 | 3 1 1 1 | 3 13 | (-) 909 | -0.005371 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | -0.003702 |
| 8 1 1 1 | 1 5 1 2 | 1 10 | (+) 1126 | -0.003840 |
| 8 1 1 1 | 1 5 1 2 | 1 10 | (-) 1126 | 0.005666 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.005065 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.005899 |
| 8 1 1 1 | 1 5 3 2 | 3 10 | (+) 1128 | -0.004875 |
| 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1137 | -0.014509 |
| 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.003560 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.004107 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | -0.004631 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | 0.005341 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | (+) 1130 | -0.012987 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | 0.016522 |
| 7 1 2 1 | 3 5 1 2 | 6 10 | (+) 1131 | -0.003929 |
| 7 1 2 1 | 3 5 1 2 | 6 10 | (-) 1131 | 0.004446 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | 0.004425 |
| 6 1 3 1 | 2 5 1 2 | 8 10 | (+) 1133 | 0.005123 |
| 6 1 3 1 | 2 5 1 2 | 8 10 | (-) 1133 | -0.006131 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | -0.013660 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | -0.003532 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.005957 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | -0.004067 |
| 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | 0.004924 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | -0.015587 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.004173 |
| 4 1 5 1 | 1 1 1 3 | 10 11 | (-) 1146 | -0.007481 |
| 4 1 5 1 | 1 1 2 3 | 11 11 | (-) 1147 | 0.004417 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | -0.005198 |
| 8 3 1 3 | 1 2 2 1 | 2 19 | (+) 1226 | -0.005123 |
| 8 3 1 3 | 1 2 2 1 | 2 19 | (-) 1226 | 0.006131 |
| 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | -0.004924 |
| 7 3 2 3 | 3 1 1 1 | 6 18 | (+) 1219 | 0.003840 |
| 7 3 2 3 | 3 1 1 1 | 6 18 | (-) 1219 | -0.005666 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | -0.010300 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | (-) 1228 | 0.014509 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | -0.003560 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | 0.015587 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | 0.005065 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | 0.005899 |
| 6 3 3 3 | 2 1 1 1 | 8 18 | (+) 1221 | 0.004875 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | -0.004173 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | (+) 1223 | 0.012987 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.016522 |
| 4 3 5 3 | 1 1 2 1 | 11 18 | (+) 1224 | 0.003929 |
| 4 3 5 3 | 1 1 2 1 | 11 18 | (-) 1224 | -0.004446 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | 0.013660 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | (+) 1259 | -0.005140 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | 0.005198 |
| 8 5 1 5 | 1 3 3 1 | 3 22 | (+) 1260 | 0.004158 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | 0.005957 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.004067 |
| 7 5 2 5 | 1 1 1 1 | 4 20 | (-) 1239 | 0.007481 |
| 7 5 2 5 | 2 1 1 1 | 5 20 | (-) 1240 | -0.004417 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | 0.004107 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | 0.003532 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | 0.004631 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | -0.005341 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | -0.004425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.199276
Printed all double excitations greater than 0.003401
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.5496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4283 %
Double Excitation Contribution (+/-): 0.1295 % / 0.4422 %
||T1||/||T2|| : 13.1880
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 11 | | -0.905467 |
| 6 3 | 2 1 | 8 | | 0.279738 |
| 7 2 | 2 1 | 5 | | 0.279738 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 5 2 1 1 | 29 5 | (-) 165 | -0.016420 |
| 5 2 1 3 | 4 1 1 1 | 4 6 | (-) 174 | 0.015305 |
| 7 2 3 3 | 1 1 1 1 | 22 6 | (-) 192 | -0.016420 |
| 1 2 5 3 | 2 1 2 1 | 31 6 | (-) 201 | 0.015305 |
| 5 8 1 5 | 1 1 1 2 | 1 9 | (-) 273 | 0.016384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.199428
Printed all double excitations greater than 0.015122
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 31
Number of t2 amplitudes : 1964
Total number of amplitudes in ccsd : 1995
Iter. 1: Coupled cluster RSTAR energy : -105.8723745594690655
Iter. 1: Coupled cluster CCSD energy : -105.8841360116229282
Iter. 2: Coupled cluster CCSD energy : -105.8871092357281469
Iter. 3: Coupled cluster CCSD energy : -105.8871350238919433
Iter. 4: Coupled cluster CCSD energy : -105.8871429354315552
Iter. 5: Coupled cluster CCSD energy : -105.8871424965410029
Iter. 6: Coupled cluster CCSD energy : -105.8871427714243652
Iter. 7: Coupled cluster CCSD energy : -105.8871428071209664
Iter. 8: Coupled cluster CCSD energy : -105.8871427942059995
Iter. 9: Coupled cluster CCSD energy : -105.8871427936567216
CCSD energy converged to within 0.10D-07 is -105.887142793657
Final 2-norm of the CC vector function: 6.47952665D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -105.6634351912
Total RSTAR energy: -105.8723745595
Total CCSD energy: -105.8871427937
+--------------------------------------------+
! 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: 1995
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 0.8512316567 23.1631916620
2 0.9524944947 25.9186936531
3 1.0639929793 28.9527217578
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -105.035911136962454
@@ 1 2 -104.934648298957555
@@ 1 3 -104.823149814307754
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.1632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4624 %
Double Excitation Contribution : 3.5376 %
||T1||/||T2|| : 5.2218
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | 0.959778 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | -0.068448 |
| 5 1 5 1 | 1 2 2 3 | 26 12 | 337 | -0.039200 |
| 5 5 5 5 | 1 1 2 2 | 26 26 | 351 | 0.066311 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.041979 |
| 6 5 2 1 | 2 1 1 3 | 20 13 | 1086 | -0.039310 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.041979 |
| 7 5 3 1 | 2 1 1 3 | 23 13 | 1149 | -0.039310 |
| 1 5 5 1 | 2 1 2 3 | 31 13 | 1361 | -0.043897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.196431
Printed all double excitations greater than 0.037617
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.9187 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9069 %
Double Excitation Contribution : 4.0931 %
||T1||/||T2|| : 4.8406
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.946804 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 11 11 | 66 | -0.072408 |
| 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | 0.057497 |
| 1 5 5 1 | 1 1 2 3 | 30 13 | 1331 | 0.059612 |
| 1 6 5 2 | 1 1 2 1 | 30 19 | 1337 | 0.051332 |
| 1 6 5 2 | 1 2 2 1 | 30 20 | 1338 | -0.042951 |
| 1 7 5 3 | 1 1 2 1 | 30 22 | 1340 | 0.051332 |
| 1 7 5 3 | 1 2 2 1 | 30 23 | 1341 | -0.042951 |
| 1 1 5 5 | 2 1 2 2 | 31 30 | 1378 | -0.053770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.195864
Printed all double excitations greater than 0.040463
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.9527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0512 %
Double Excitation Contribution : 3.9488 %
||T1||/||T2|| : 4.9319
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 12 | | 0.966147 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 2 2 3 | 26 12 | 337 | 0.042318 |
| 6 2 5 1 | 1 1 2 3 | 16 5 | 621 | 0.055153 |
| 7 3 5 1 | 1 1 2 3 | 16 5 | 792 | 0.055153 |
| 1 6 5 2 | 2 1 2 1 | 31 19 | 1367 | 0.046226 |
| 1 6 5 2 | 2 2 2 1 | 31 20 | 1368 | -0.041058 |
| 1 7 5 3 | 2 1 2 1 | 31 22 | 1370 | 0.046226 |
| 1 7 5 3 | 2 2 2 1 | 31 23 | 1371 | -0.041058 |
| 1 1 5 5 | 2 2 2 2 | 31 31 | 1379 | -0.050790 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.196011
Printed all double excitations greater than 0.039743
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3959
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 0.7429035250 20.2154332490
2 0.9254326334 25.1823029469
3 0.9939551578 27.0468956862
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -105.144239268682455
@@ 1 2 -104.961710160293208
@@ 1 3 -104.893187635861409
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.2154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4889 %
Double Excitation Contribution (+/-): 0.1278 % / 0.3833 %
||T1||/||T2|| : 13.9514
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | -0.476052 |
| 5 5 | 1 2 | 26 | | 0.856284 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 26 11 | (+) 336 | -0.020404 |
| 5 1 5 1 | 1 2 2 3 | 26 12 | (-) 337 | 0.014870 |
| 5 5 5 5 | 2 1 2 2 | 27 26 | (-) 377 | 0.015268 |
| 1 5 5 1 | 2 1 2 3 | 31 13 | (-) 1361 | -0.017287 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.199488
Printed all double excitations greater than 0.014299
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.1823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5821 %
Double Excitation Contribution (+/-): 0.3151 % / 1.1027 %
||T1||/||T2|| : 8.3384
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.861947 |
| 5 5 | 1 2 | 26 | | 0.482861 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 26 11 | (-) 336 | 0.048121 |
| 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.026175 |
| 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.026175 |
| 1 1 5 5 | 2 1 2 2 | 31 30 | (-) 1378 | -0.026156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.198577
Printed all double excitations greater than 0.023815
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.0469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7776 %
Double Excitation Contribution (+/-): 0.3452 % / 0.8772 %
||T1||/||T2|| : 8.9893
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 12 | | 0.966297 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 12 11 | (-) 77 | 0.028434 |
| 6 2 5 1 | 1 1 2 3 | 16 5 | (+) 621 | 0.024083 |
| 6 2 5 1 | 1 1 2 3 | 16 5 | (-) 621 | 0.024324 |
| 7 3 5 1 | 1 1 2 3 | 16 5 | (+) 792 | 0.024083 |
| 7 3 5 1 | 1 1 2 3 | 16 5 | (-) 792 | 0.024324 |
| 1 6 5 2 | 2 1 2 1 | 31 19 | (-) 1367 | -0.023671 |
| 1 7 5 3 | 2 1 2 1 | 31 22 | (-) 1370 | -0.023671 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.198774
Printed all double excitations greater than 0.022112
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1638
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 0.7037969510 19.1512892388
2 0.8344064480 22.7053544448
3 1.3086875213 35.6111989525
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -105.183345842681177
@@ 2 2 -105.052736345621682
@@ 2 3 -104.578455272371428
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.1513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5283 %
Double Excitation Contribution : 3.4717 %
||T1||/||T2|| : 5.2730
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.976363 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 2 3 3 2 | 6 28 | 492 | 0.040000 |
| 1 5 2 5 | 3 2 1 2 | 9 27 | 477 | -0.041130 |
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.071540 |
| 6 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.045935 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.048343 |
| 6 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.042102 |
| 5 5 2 1 | 6 6 1 2 | 15 12 | 955 | -0.054810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.196498
Printed all double excitations greater than 0.037265
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.7054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2761 %
Double Excitation Contribution : 3.7239 %
||T1||/||T2|| : 5.0846
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.976980 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 4 3 2 | 6 9 | 150 | 0.049228 |
| 1 1 2 1 | 3 3 1 2 | 9 8 | 135 | -0.048431 |
| 1 1 2 1 | 4 3 1 2 | 10 8 | 136 | -0.074593 |
| 1 1 2 1 | 1 4 1 2 | 7 9 | 151 | 0.038647 |
| 1 5 2 5 | 3 2 1 2 | 9 27 | 477 | 0.038752 |
| 6 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.045078 |
| 5 1 2 5 | 2 3 1 2 | 11 32 | 1351 | 0.045241 |
| 5 1 2 5 | 3 3 1 2 | 12 32 | 1352 | -0.040351 |
| 5 1 2 5 | 5 3 1 2 | 14 32 | 1354 | 0.046671 |
| 5 1 2 5 | 6 3 1 2 | 15 32 | 1355 | -0.040556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.196241
Printed all double excitations greater than 0.038595
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.6112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9464 %
Double Excitation Contribution : 5.0536 %
||T1||/||T2|| : 4.3345
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 | 7 | | 0.957467 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 2 3 | 4 12 | 202 | 0.049772 |
| 6 1 5 1 | 2 1 2 3 | 17 11 | 197 | -0.087669 |
| 6 1 5 1 | 2 2 1 3 | 14 12 | 212 | 0.075733 |
| 2 5 1 5 | 1 3 3 2 | 5 28 | 491 | -0.057110 |
| 1 5 2 5 | 2 2 1 2 | 8 27 | 476 | 0.058826 |
| 5 5 2 1 | 5 6 1 2 | 14 12 | 954 | 0.061696 |
| 8 5 3 1 | 1 5 1 3 | 16 17 | 1056 | 0.051279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.194881
Printed all double excitations greater than 0.044960
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3258
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 0.6040384215 16.4367215647
2 0.8098924357 22.0382942367
3 1.2946564905 35.2293951822
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -105.283104372169106
@@ 2 2 -105.077250357952522
@@ 2 3 -104.592486303182540
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4367 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3141 %
Double Excitation Contribution (+/-): 0.1203 % / 0.5656 %
||T1||/||T2|| : 12.0326
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.976895 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 3 2 1 2 | 9 27 | (-) 477 | 0.016843 |
| 6 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.018998 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.022889 |
| 6 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.020587 |
| 5 5 2 1 | 6 6 1 2 | 15 12 | (-) 955 | 0.023573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.199313
Printed all double excitations greater than 0.016564
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9706 %
Double Excitation Contribution (+/-): 0.2161 % / 0.8133 %
||T1||/||T2|| : 9.8055
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.983906 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 4 3 2 | 6 9 | (-) 150 | -0.024560 |
| 1 1 2 1 | 3 3 1 2 | 9 8 | (-) 135 | 0.024107 |
| 6 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.026620 |
| 5 1 2 5 | 2 3 1 2 | 11 32 | (-) 1351 | -0.024553 |
| 5 1 2 5 | 3 3 1 2 | 12 32 | (-) 1352 | 0.020363 |
| 5 1 2 5 | 5 3 1 2 | 14 32 | (-) 1354 | -0.024023 |
| 5 1 2 5 | 6 3 1 2 | 15 32 | (-) 1355 | 0.020421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.198968
Printed all double excitations greater than 0.020291
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.2294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7053 %
Double Excitation Contribution (+/-): 0.1960 % / 1.0988 %
||T1||/||T2|| : 8.7313
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 | 7 | | 0.944952 |
| 6 5 | 2 2 | 17 | | 0.266385 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 2 3 | 4 12 | (-) 202 | -0.024112 |
| 6 1 5 1 | 2 1 2 3 | 17 11 | (-) 197 | 0.034179 |
| 6 1 5 1 | 2 2 1 3 | 14 12 | (-) 212 | -0.040667 |
| 1 5 2 5 | 2 2 1 2 | 8 27 | (-) 476 | 0.040207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.198701
Printed all double excitations greater than 0.022757
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1638
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 0.7037969510 19.1512892390
2 0.8344064481 22.7053544455
3 1.3086875213 35.6111989519
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -105.183345842672423
@@ 3 2 -105.052736345594283
@@ 3 3 -104.578455272391508
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.1513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5283 %
Double Excitation Contribution : 3.4717 %
||T1||/||T2|| : 5.2730
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.976363 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | 492 | 0.040000 |
| 1 5 3 5 | 2 2 1 2 | 9 27 | 477 | -0.041130 |
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.048343 |
| 7 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.042102 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.071540 |
| 7 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.045935 |
| 5 5 3 1 | 5 6 1 2 | 15 12 | 955 | -0.054810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.196498
Printed all double excitations greater than 0.037265
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.7054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2761 %
Double Excitation Contribution : 3.7239 %
||T1||/||T2|| : 5.0846
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | 0.976980 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 3 2 | 6 9 | 150 | 0.049228 |
| 4 1 2 1 | 1 4 1 2 | 7 9 | 151 | 0.038647 |
| 1 1 3 1 | 2 3 1 2 | 9 8 | 135 | -0.048431 |
| 1 1 3 1 | 3 3 1 2 | 10 8 | 136 | -0.074593 |
| 1 5 3 5 | 2 2 1 2 | 9 27 | 477 | 0.038752 |
| 7 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.045078 |
| 5 1 3 5 | 1 3 1 2 | 11 32 | 1351 | 0.046671 |
| 5 1 3 5 | 2 3 1 2 | 12 32 | 1352 | -0.040556 |
| 5 1 3 5 | 4 3 1 2 | 14 32 | 1354 | 0.045241 |
| 5 1 3 5 | 5 3 1 2 | 15 32 | 1355 | -0.040351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.196241
Printed all double excitations greater than 0.038595
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.6112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9464 %
Double Excitation Contribution : 5.0536 %
||T1||/||T2|| : 4.3345
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 | 8 | | 0.957467 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 14 | 235 | 0.049772 |
| 1 1 3 1 | 5 3 1 3 | 12 13 | 228 | -0.087669 |
| 1 1 3 1 | 2 4 1 3 | 9 14 | 243 | 0.075733 |
| 3 5 1 5 | 1 3 3 2 | 5 28 | 491 | -0.057110 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | 476 | 0.058826 |
| 5 5 3 1 | 4 6 1 2 | 14 12 | 954 | 0.061696 |
| 8 6 2 2 | 1 1 1 1 | 10 19 | 1090 | 0.051279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.194881
Printed all double excitations greater than 0.044960
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3258
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 0.6040384215 16.4367215643
2 0.8098924357 22.0382942373
3 1.2946564904 35.2293951813
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -105.283104372184070
@@ 3 2 -105.077250357930652
@@ 3 3 -104.592486303214940
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4367 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3141 %
Double Excitation Contribution (+/-): 0.1203 % / 0.5656 %
||T1||/||T2|| : 12.0326
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.976895 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 2 2 1 2 | 9 27 | (-) 477 | 0.016843 |
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.022889 |
| 7 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.020587 |
| 7 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.018998 |
| 5 5 3 1 | 5 6 1 2 | 15 12 | (-) 955 | 0.023573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.199313
Printed all double excitations greater than 0.016564
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9706 %
Double Excitation Contribution (+/-): 0.2161 % / 0.8133 %
||T1||/||T2|| : 9.8055
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | 0.983906 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 3 2 | 6 9 | (-) 150 | -0.024560 |
| 1 1 3 1 | 2 3 1 2 | 9 8 | (-) 135 | 0.024107 |
| 7 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.026620 |
| 5 1 3 5 | 1 3 1 2 | 11 32 | (-) 1351 | -0.024023 |
| 5 1 3 5 | 2 3 1 2 | 12 32 | (-) 1352 | 0.020421 |
| 5 1 3 5 | 4 3 1 2 | 14 32 | (-) 1354 | -0.024553 |
| 5 1 3 5 | 5 3 1 2 | 15 32 | (-) 1355 | 0.020363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.198968
Printed all double excitations greater than 0.020291
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.2294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7053 %
Double Excitation Contribution (+/-): 0.1960 % / 1.0988 %
||T1||/||T2|| : 8.7313
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 | 8 | | 0.944952 |
| 7 5 | 2 2 | 17 | | 0.266385 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 14 | (-) 235 | -0.024112 |
| 1 1 3 1 | 5 3 1 3 | 12 13 | (-) 228 | 0.034179 |
| 1 1 3 1 | 2 4 1 3 | 9 14 | (-) 243 | -0.040667 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 476 | 0.040207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.198701
Printed all double excitations greater than 0.022757
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1386
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 1.1984485483 32.6114439026
2 1.2039155715 32.7602091719
3 1.3406734212 36.4815795651
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -104.688694245395752
@@ 4 2 -104.683227222175958
@@ 4 3 -104.546469372431147
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.6114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5929 %
Double Excitation Contribution : 3.4071 %
||T1||/||T2|| : 5.3245
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 | 6 | | 0.694935 |
| 3 2 | 1 1 | 4 | | 0.694935 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 3 | 1 13 | 433 | 0.039292 |
| 4 1 1 1 | 1 3 3 3 | 3 13 | 435 | 0.037795 |
| 4 1 1 1 | 1 4 2 3 | 2 14 | 443 | 0.039441 |
| 3 1 2 1 | 2 2 1 3 | 5 12 | 428 | -0.037632 |
| 3 3 2 3 | 1 2 1 1 | 4 19 | 490 | -0.037632 |
| 8 3 5 3 | 1 2 2 1 | 9 19 | 495 | 0.037795 |
| 4 5 1 5 | 1 1 2 1 | 2 20 | 497 | 0.039292 |
| 4 5 1 5 | 1 2 1 1 | 1 21 | 505 | 0.039441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.196563
Printed all double excitations greater than 0.036917
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.7602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4485 %
Double Excitation Contribution : 3.5515 %
||T1||/||T2|| : 5.2113
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 | 6 | | -0.694435 |
| 3 2 | 1 1 | 4 | | 0.694435 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 4 2 3 | 2 14 | 443 | 0.039838 |
| 3 1 2 1 | 2 2 1 3 | 5 12 | 428 | -0.037988 |
| 3 3 2 3 | 1 2 1 1 | 4 19 | 490 | 0.037988 |
| 4 5 1 5 | 1 2 1 1 | 1 21 | 505 | -0.039838 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.196416
Printed all double excitations greater than 0.037691
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.4816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6008 %
Double Excitation Contribution : 99.3992 %
||T1||/||T2|| : 0.0777
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 3 | | -0.063497 |
| 8 5 | 1 2 | 9 | | 0.043543 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.745418 |
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.583172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9496
Printed all single excitations greater than 0.015502
Printed all double excitations greater than 0.199398
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2763
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 1.1802131892 32.1152345410
2 1.2058177743 32.8119707433
3 1.3127213871 35.7209660239
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -104.706929604457130
@@ 4 2 -104.681325019368927
@@ 4 3 -104.574421406595945
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.1152 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0154 %
Double Excitation Contribution (+/-): 0.1928 % / 0.7918 %
||T1||/||T2|| : 10.0281
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 | 6 | | 0.703507 |
| 3 2 | 1 1 | 4 | | 0.703507 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 4 2 3 | 2 14 | (-) 443 | -0.020412 |
| 4 5 1 5 | 1 2 1 1 | 1 21 | (-) 505 | -0.020412 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.199013
Printed all double excitations greater than 0.019846
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.8120 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9069 %
Double Excitation Contribution (+/-): 0.2003 % / 0.8928 %
||T1||/||T2|| : 9.5122
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 | 6 | | -0.703228 |
| 3 2 | 1 1 | 4 | | 0.703228 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 3 3 | (-) 39 | -0.008352 |
| 3 2 1 1 | 1 1 3 2 | 5 3 | (-) 41 | 0.008498 |
| 3 2 1 1 | 2 1 3 2 | 6 3 | (-) 42 | -0.005205 |
| 3 2 1 1 | 1 1 2 3 | 3 5 | (+) 75 | 0.008762 |
| 3 2 1 1 | 1 1 2 3 | 3 5 | (-) 75 | 0.008498 |
| 3 2 1 1 | 1 1 3 3 | 5 5 | (-) 77 | 0.004343 |
| 3 2 1 1 | 2 1 3 3 | 6 5 | (-) 78 | -0.004804 |
| 3 2 1 1 | 1 2 2 3 | 3 6 | (-) 93 | -0.005205 |
| 3 2 1 1 | 1 2 3 3 | 5 6 | (-) 95 | -0.004804 |
| 1 2 3 1 | 2 1 1 2 | 9 3 | (-) 45 | 0.009819 |
| 1 2 3 1 | 5 1 1 2 | 12 3 | (+) 48 | 0.004366 |
| 1 2 3 1 | 5 1 1 2 | 12 3 | (-) 48 | -0.009819 |
| 1 2 3 1 | 1 1 1 3 | 8 5 | (-) 80 | -0.007941 |
| 7 2 5 1 | 1 1 2 2 | 16 3 | (+) 52 | 0.008842 |
| 7 2 5 1 | 1 1 2 2 | 16 3 | (-) 52 | -0.014291 |
| 7 2 5 1 | 2 1 2 2 | 17 3 | (+) 53 | -0.005520 |
| 7 2 5 1 | 2 1 2 2 | 17 3 | (-) 53 | 0.010824 |
| 7 2 5 1 | 1 1 2 3 | 16 5 | (-) 88 | -0.016285 |
| 7 2 5 1 | 2 1 2 3 | 17 5 | (-) 89 | 0.007753 |
| 3 1 1 2 | 1 1 2 1 | 3 7 | (+) 111 | -0.004366 |
| 3 1 1 2 | 1 1 2 1 | 3 7 | (-) 111 | -0.009819 |
| 3 1 1 2 | 1 3 3 1 | 5 9 | (-) 149 | -0.007941 |
| 3 1 1 2 | 1 4 2 1 | 3 10 | (-) 165 | -0.009819 |
| 1 1 3 2 | 1 1 1 1 | 8 7 | (-) 116 | 0.004813 |
| 1 1 3 2 | 1 3 1 1 | 8 9 | (-) 152 | 0.005082 |
| 1 1 3 2 | 2 3 1 1 | 9 9 | (-) 153 | -0.004813 |
| 1 1 3 2 | 5 3 1 1 | 12 9 | (-) 156 | 0.004813 |
| 1 1 3 2 | 1 4 1 1 | 8 10 | (-) 170 | 0.004813 |
| 7 1 5 2 | 1 2 2 1 | 16 8 | (+) 142 | 0.004292 |
| 7 1 5 2 | 1 3 2 1 | 16 9 | (+) 160 | -0.012359 |
| 7 1 5 2 | 1 3 2 1 | 16 9 | (-) 160 | 0.014406 |
| 7 1 5 2 | 2 3 2 1 | 17 9 | (-) 161 | -0.004680 |
| 3 6 1 5 | 1 1 2 2 | 3 16 | (+) 273 | -0.008842 |
| 3 6 1 5 | 1 1 2 2 | 3 16 | (-) 273 | -0.014291 |
| 3 6 1 5 | 1 1 3 2 | 5 16 | (-) 275 | -0.016285 |
| 3 6 1 5 | 1 2 2 2 | 3 17 | (+) 291 | 0.005520 |
| 3 6 1 5 | 1 2 2 2 | 3 17 | (-) 291 | 0.010824 |
| 3 6 1 5 | 1 2 3 2 | 5 17 | (-) 293 | 0.007753 |
| 4 6 2 5 | 1 1 1 2 | 7 16 | (+) 277 | -0.004292 |
| 1 6 3 5 | 1 1 1 2 | 8 16 | (+) 278 | 0.012359 |
| 1 6 3 5 | 1 1 1 2 | 8 16 | (-) 278 | 0.014406 |
| 1 6 3 5 | 1 2 1 2 | 8 17 | (-) 296 | -0.004680 |
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | 0.005774 |
| 4 1 1 1 | 1 1 2 2 | 2 6 | (-) 371 | -0.007857 |
| 4 1 1 1 | 1 2 1 3 | 1 12 | (-) 424 | 0.008465 |
| 4 1 1 1 | 1 2 2 3 | 2 12 | (+) 425 | 0.004366 |
| 4 1 1 1 | 1 2 2 3 | 2 12 | (-) 425 | 0.007857 |
| 4 1 1 1 | 1 2 3 3 | 3 12 | (+) 426 | -0.005129 |
| 4 1 1 1 | 1 3 1 3 | 1 13 | (-) 433 | -0.018073 |
| 4 1 1 1 | 1 3 2 3 | 2 13 | (-) 434 | 0.004406 |
| 4 1 1 1 | 1 3 3 3 | 3 13 | (-) 435 | -0.015830 |
| 4 1 1 1 | 1 4 2 3 | 2 14 | (+) 443 | 0.012842 |
| 4 1 1 1 | 1 4 2 3 | 2 14 | (-) 443 | -0.020377 |
| 4 1 1 1 | 1 4 3 3 | 3 14 | (+) 444 | 0.006539 |
| 4 1 1 1 | 1 4 3 3 | 3 14 | (-) 444 | -0.010731 |
| 3 1 2 1 | 1 1 1 2 | 4 6 | (-) 373 | 0.007857 |
| 3 1 2 1 | 2 2 1 3 | 5 12 | (+) 428 | -0.014899 |
| 3 1 2 1 | 2 2 1 3 | 5 12 | (-) 428 | 0.019380 |
| 3 1 2 1 | 1 4 1 3 | 4 14 | (-) 445 | 0.004480 |
| 3 1 2 1 | 2 4 1 3 | 5 14 | (-) 446 | 0.005425 |
| 2 1 3 1 | 1 2 1 3 | 6 12 | (-) 429 | 0.011027 |
| 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 423 | 0.004404 |
| 8 1 5 1 | 1 2 1 3 | 8 12 | (-) 431 | -0.005213 |
| 4 3 1 3 | 1 2 1 1 | 1 19 | (+) 487 | 0.004366 |
| 4 3 1 3 | 1 2 1 1 | 1 19 | (-) 487 | 0.007857 |
| 4 3 1 3 | 1 2 2 1 | 2 19 | (+) 488 | 0.005129 |
| 3 3 2 3 | 1 2 1 1 | 4 19 | (+) 490 | 0.014899 |
| 3 3 2 3 | 1 2 1 1 | 4 19 | (-) 490 | -0.019380 |
| 3 3 2 3 | 2 2 1 1 | 5 19 | (-) 491 | -0.011027 |
| 2 3 3 3 | 2 2 1 1 | 7 19 | (-) 493 | 0.005213 |
| 8 3 5 3 | 1 1 1 1 | 8 18 | (+) 485 | -0.004404 |
| 8 3 5 3 | 1 1 2 1 | 9 18 | (-) 486 | -0.008465 |
| 8 3 5 3 | 1 2 2 1 | 9 19 | (-) 495 | 0.015830 |
| 4 5 1 5 | 1 1 2 1 | 2 20 | (-) 497 | 0.018073 |
| 4 5 1 5 | 1 1 3 1 | 3 20 | (-) 498 | -0.004406 |
| 4 5 1 5 | 1 2 1 1 | 1 21 | (+) 505 | -0.012842 |
| 4 5 1 5 | 1 2 1 1 | 1 21 | (-) 505 | 0.020377 |
| 4 5 1 5 | 1 2 2 1 | 2 21 | (+) 506 | -0.006539 |
| 4 5 1 5 | 1 2 2 1 | 2 21 | (-) 506 | 0.010731 |
| 4 5 1 5 | 1 2 3 1 | 3 21 | (-) 507 | -0.004480 |
| 4 5 1 5 | 1 5 3 2 | 3 30 | (-) 588 | -0.005425 |
| 3 5 2 5 | 1 2 1 1 | 4 21 | (-) 508 | 0.005425 |
| 3 5 2 5 | 2 5 1 2 | 5 30 | (-) 590 | 0.005425 |
| 8 6 2 1 | 1 1 1 3 | 10 7 | (-) 733 | -0.004291 |
| 5 6 3 1 | 1 1 1 3 | 11 7 | (-) 734 | -0.005025 |
| 3 6 5 1 | 1 1 2 2 | 19 4 | (-) 682 | -0.005338 |
| 3 6 5 1 | 1 2 2 2 | 19 5 | (-) 702 | 0.004765 |
| 3 6 5 1 | 1 1 2 3 | 19 7 | (-) 742 | -0.018372 |
| 3 6 5 1 | 1 2 2 3 | 19 8 | (-) 762 | 0.009872 |
| 7 5 1 2 | 1 2 3 1 | 7 11 | (-) 810 | -0.004291 |
| 7 5 1 2 | 1 3 3 1 | 7 12 | (-) 830 | -0.005025 |
| 7 2 1 5 | 1 1 2 2 | 4 19 | (-) 967 | -0.005338 |
| 7 2 1 5 | 2 1 2 2 | 5 19 | (-) 968 | 0.004765 |
| 7 2 1 5 | 1 1 3 2 | 7 19 | (-) 970 | -0.018372 |
| 7 2 1 5 | 2 1 3 2 | 8 19 | (-) 971 | 0.009872 |
| 3 2 5 5 | 2 1 2 2 | 20 19 | (-) 983 | -0.006826 |
| 3 2 5 5 | 1 2 2 2 | 19 20 | (-) 1002 | -0.006826 |
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.004854 |
| 7 5 2 1 | 1 6 1 2 | 4 12 | (+) 1128 | -0.006083 |
| 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | -0.005542 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1162 | 0.007051 |
| 4 5 5 1 | 1 6 2 2 | 11 12 | (-) 1135 | -0.007590 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.004854 |
| 8 7 1 3 | 1 1 3 1 | 3 22 | (-) 1237 | 0.007590 |
| 7 7 2 3 | 1 3 1 1 | 4 24 | (+) 1260 | -0.006083 |
| 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | 0.005542 |
| 7 7 2 3 | 2 3 1 1 | 5 24 | (-) 1261 | -0.007051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9994
Printed all single excitations greater than 0.198904
Printed all double excitations greater than 0.004182
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.7210 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0256 %
Double Excitation Contribution (+/-): 2.3476 % / 97.6268 %
||T1||/||T2|| : 0.0160
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 | 6 | | -0.011181 |
| 3 2 | 1 1 | 4 | | 0.011181 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | -0.729482 |
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.573689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9282
Printed all single excitations greater than 0.003201
Printed all double excitations greater than 0.199974
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1907
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8345933388 22.7104400019
2 0.9291695825 25.2839905046
3 1.0147409476 27.6125057986
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -105.052549454830128
@@ 5 2 -104.957973211194371
@@ 5 3 -104.872401846061877
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.7104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7604 %
Double Excitation Contribution : 4.2396 %
||T1||/||T2|| : 4.7526
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 30 | | -0.427111 |
| 5 1 | 1 3 | 13 | | 0.873191 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 3 | 9 12 | 383 | -0.091667 |
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.099389 |
| 5 5 1 5 | 1 3 2 2 | 7 28 | 925 | -0.047042 |
| 5 5 1 5 | 4 4 1 2 | 4 29 | 956 | -0.043270 |
| 1 5 5 5 | 2 2 1 2 | 26 27 | 910 | 0.050975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.195714
Printed all double excitations greater than 0.041181
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.2840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6375 %
Double Excitation Contribution : 4.3625 %
||T1||/||T2|| : 4.6822
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 30 | | 0.883300 |
| 5 1 | 1 3 | 13 | | 0.413702 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 1 2 1 1 | 25 17 | 569 | 0.051687 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | 600 | -0.043476 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | 662 | 0.051687 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | 693 | -0.043476 |
| 5 5 1 5 | 1 3 2 2 | 7 28 | 925 | 0.090809 |
| 7 5 3 5 | 2 3 1 2 | 23 28 | 941 | -0.051185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.195589
Printed all double excitations greater than 0.041773
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.6125 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7042 %
Double Excitation Contribution : 4.2958 %
||T1||/||T2|| : 4.7200
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 2 | 31 | | 0.899226 |
| 6 2 | 1 1 | 19 | | 0.265934 |
| 7 3 | 1 1 | 22 | | 0.265934 |
+-----------------------------------------------------------------------------+
| 7 5 3 5 | 3 3 1 2 | 24 28 | 942 | -0.079437 |
| 2 6 5 5 | 2 2 2 2 | 20 17 | 1394 | 0.069441 |
| 3 7 5 5 | 2 2 2 2 | 20 17 | 1754 | 0.069441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.195657
Printed all double excitations greater than 0.041453
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3780
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7547940885 20.5389919427
2 0.9161100031 24.9286212729
3 0.9735283594 26.4910542281
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -105.132348705115120
@@ 5 2 -104.971032790556805
@@ 5 3 -104.913614434215120
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.5390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4673 %
Double Excitation Contribution (+/-): 0.0994 % / 0.4333 %
||T1||/||T2|| : 13.6645
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 30 | | -0.590827 |
| 5 1 | 1 3 | 13 | | 0.773487 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 3 | 9 12 | (-) 383 | 0.015938 |
| 5 1 1 1 | 4 2 2 3 | 10 12 | (-) 384 | 0.016112 |
| 7 1 3 1 | 3 2 1 3 | 24 12 | (-) 398 | -0.015805 |
| 1 1 5 1 | 1 2 1 3 | 25 12 | (-) 399 | -0.014836 |
| 6 1 1 2 | 1 3 3 1 | 7 9 | (+) 1221 | -0.014622 |
| 7 1 1 3 | 2 3 2 1 | 5 10 | (+) 1599 | -0.014622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.199467
Printed all double excitations greater than 0.014597
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.9286 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5584 %
Double Excitation Contribution (+/-): 0.3012 % / 1.1403 %
||T1||/||T2|| : 8.2685
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 30 | | 0.793175 |
| 5 1 | 1 3 | 13 | | 0.594018 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 3 | 9 12 | (-) 383 | 0.030879 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | 0.024832 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.024631 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.024832 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.024631 |
| 1 5 5 5 | 2 2 1 2 | 26 27 | (-) 910 | 0.033065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.198553
Printed all double excitations greater than 0.024013
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.4911 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0276 %
Double Excitation Contribution (+/-): 0.1664 % / 0.8060 %
||T1||/||T2|| : 10.0913
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 2 | 31 | | 0.841792 |
| 6 2 | 1 1 | 19 | | -0.334148 |
| 7 3 | 1 1 | 22 | | -0.334148 |
+-----------------------------------------------------------------------------+
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.020848 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.020848 |
| 2 6 5 5 | 2 2 2 2 | 20 17 | (-) 1394 | -0.020794 |
| 3 7 5 5 | 2 2 2 2 | 20 17 | (-) 1754 | -0.020794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.199025
Printed all double excitations greater than 0.019723
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1630
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6845103189 18.6264732827
2 0.8064886766 21.9456732407
3 1.2463664158 33.9153554060
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -105.202632474777147
@@ 6 2 -105.080654117028857
@@ 6 3 -104.640776377884990
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.6265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3705 %
Double Excitation Contribution : 3.6295 %
||T1||/||T2|| : 5.1529
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.963528 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 5 3 1 | 18 11 | 358 | -0.043193 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.064996 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.044538 |
| 5 6 1 5 | 4 1 1 1 | 4 13 | 412 | -0.039503 |
| 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.056368 |
| 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.044605 |
| 2 1 5 1 | 1 5 1 2 | 17 10 | 809 | -0.055883 |
| 2 1 5 1 | 2 5 1 2 | 18 10 | 810 | -0.042720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.196337
Printed all double excitations greater than 0.038102
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7486 %
Double Excitation Contribution : 3.2514 %
||T1||/||T2|| : 5.4549
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 19 | | 0.974183 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 1 5 2 1 | 7 11 | 347 | -0.039989 |
| 7 1 3 2 | 2 4 1 1 | 23 10 | 329 | 0.045687 |
| 5 4 1 3 | 3 1 2 1 | 9 12 | 383 | 0.046138 |
| 1 4 5 3 | 3 1 1 1 | 27 12 | 401 | -0.040216 |
| 5 6 1 5 | 1 2 1 2 | 1 17 | 545 | -0.065832 |
| 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | 0.038374 |
| 6 5 1 5 | 1 5 2 2 | 4 30 | 1196 | 0.039937 |
| 6 5 1 5 | 2 5 2 2 | 5 30 | 1197 | 0.036902 |
| 5 5 2 5 | 1 4 1 2 | 10 29 | 1182 | -0.049753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.196722
Printed all double excitations greater than 0.036063
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.9154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1371 %
Double Excitation Contribution : 4.8629 %
||T1||/||T2|| : 4.4231
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 10 | | 0.968995 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.055904 |
| 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.057405 |
| 5 1 2 1 | 1 5 1 3 | 10 15 | 902 | -0.081069 |
| 5 1 2 1 | 6 5 1 3 | 15 15 | 907 | 0.049952 |
| 6 2 1 2 | 2 1 2 1 | 5 16 | 917 | 0.095524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.195077
Printed all double excitations greater than 0.044104
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3240
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6284575494 17.1011998369
2 0.7960085937 21.6604956787
3 1.2324714242 33.5372534510
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -105.258685244238706
@@ 6 2 -105.091134199916084
@@ 6 3 -104.654671369483168
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.1012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1800 %
Double Excitation Contribution (+/-): 0.1655 % / 0.6544 %
||T1||/||T2|| : 10.9981
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.969275 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 5 3 1 | 18 11 | (-) 358 | -0.019182 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.023484 |
| 5 6 1 5 | 4 1 1 1 | 4 13 | (-) 412 | -0.020751 |
| 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.022994 |
| 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | -0.018970 |
| 2 1 5 1 | 1 5 1 2 | 17 10 | (-) 809 | 0.021353 |
| 2 1 5 1 | 2 5 1 2 | 18 10 | (-) 810 | 0.018228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.199178
Printed all double excitations greater than 0.018110
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.6605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1510 %
Double Excitation Contribution (+/-): 0.1366 % / 0.7124 %
||T1||/||T2|| : 10.8071
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 19 | | 0.981748 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 1 5 2 1 | 7 11 | (-) 347 | -0.020151 |
| 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.023847 |
| 5 4 1 3 | 3 1 2 1 | 9 12 | (-) 383 | 0.023449 |
| 1 4 5 3 | 3 1 1 1 | 27 12 | (-) 401 | -0.020235 |
| 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.020937 |
| 5 5 2 5 | 1 4 1 2 | 10 29 | (-) 1182 | 0.030057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.199149
Printed all double excitations greater than 0.018428
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.5373 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6414 %
Double Excitation Contribution (+/-): 0.2639 % / 1.0947 %
||T1||/||T2|| : 8.5207
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 10 | | 0.982245 |
+-----------------------------------------------------------------------------+
| 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | 0.033896 |
| 5 1 2 1 | 1 5 1 3 | 10 15 | (+) 902 | -0.027960 |
| 5 1 2 1 | 1 5 1 3 | 10 15 | (-) 902 | 0.042412 |
| 5 1 2 1 | 6 5 1 3 | 15 15 | (-) 907 | -0.026361 |
| 6 2 1 2 | 2 1 2 1 | 5 16 | (-) 917 | -0.034874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198637
Printed all double excitations greater than 0.023312
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1630
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6845103189 18.6264732831
2 0.8064886766 21.9456732410
3 1.2463664158 33.9153554056
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -105.202632474764073
@@ 7 2 -105.080654117016437
@@ 7 3 -104.640776377898916
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.6265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3705 %
Double Excitation Contribution : 3.6295 %
||T1||/||T2|| : 5.1529
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.963528 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 4 3 1 | 18 11 | 358 | -0.039503 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.064996 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.044538 |
| 5 7 1 5 | 4 1 1 1 | 4 13 | 412 | -0.043193 |
| 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.056368 |
| 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.044605 |
| 3 1 5 1 | 1 5 1 2 | 17 10 | 989 | -0.055883 |
| 3 1 5 1 | 2 5 1 2 | 18 10 | 990 | -0.042720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.196337
Printed all double excitations greater than 0.038102
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7486 %
Double Excitation Contribution : 3.2514 %
||T1||/||T2|| : 5.4549
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 19 | | 0.974183 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 1 4 2 1 | 7 11 | 347 | -0.040216 |
| 5 1 1 3 | 3 5 2 1 | 9 12 | 383 | 0.045687 |
| 7 1 3 3 | 2 3 1 1 | 23 10 | 329 | 0.046138 |
| 1 1 5 3 | 3 5 1 1 | 27 12 | 401 | -0.039989 |
| 5 7 1 5 | 1 2 1 2 | 1 17 | 545 | -0.065832 |
| 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | 0.038374 |
| 7 5 1 5 | 1 5 2 2 | 4 30 | 1376 | 0.039937 |
| 7 5 1 5 | 2 5 2 2 | 5 30 | 1377 | 0.036902 |
| 8 5 2 5 | 1 4 1 2 | 10 29 | 1362 | -0.049753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.196722
Printed all double excitations greater than 0.036063
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.9154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1371 %
Double Excitation Contribution : 4.8629 %
||T1||/||T2|| : 4.4231
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 11 | | 0.968995 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.055904 |
| 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.057405 |
| 7 2 1 2 | 1 2 1 1 | 1 17 | 1113 | -0.081069 |
| 7 2 1 2 | 2 2 3 1 | 8 17 | 1120 | 0.049952 |
| 5 2 3 2 | 6 2 1 1 | 16 17 | 1128 | 0.095524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.195077
Printed all double excitations greater than 0.044104
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3240
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6284575494 17.1011998365
2 0.7960085938 21.6604956791
3 1.2324714241 33.5372534501
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -105.258685244252902
@@ 7 2 -105.091134199903109
@@ 7 3 -104.654671369514148
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.1012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1800 %
Double Excitation Contribution (+/-): 0.1655 % / 0.6544 %
||T1||/||T2|| : 10.9981
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.969275 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 4 3 1 | 18 11 | (-) 358 | -0.020751 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.023484 |
| 5 7 1 5 | 4 1 1 1 | 4 13 | (-) 412 | -0.019182 |
| 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.022994 |
| 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | -0.018970 |
| 3 1 5 1 | 1 5 1 2 | 17 10 | (-) 989 | 0.021353 |
| 3 1 5 1 | 2 5 1 2 | 18 10 | (-) 990 | 0.018228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.199178
Printed all double excitations greater than 0.018110
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.6605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1510 %
Double Excitation Contribution (+/-): 0.1366 % / 0.7124 %
||T1||/||T2|| : 10.8071
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 19 | | 0.981748 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 1 4 2 1 | 7 11 | (-) 347 | -0.020235 |
| 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.023847 |
| 7 1 3 3 | 2 3 1 1 | 23 10 | (-) 329 | 0.023449 |
| 1 1 5 3 | 3 5 1 1 | 27 12 | (-) 401 | -0.020151 |
| 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.020937 |
| 8 5 2 5 | 1 4 1 2 | 10 29 | (-) 1362 | 0.030057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.199149
Printed all double excitations greater than 0.018428
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.5373 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6414 %
Double Excitation Contribution (+/-): 0.2639 % / 1.0947 %
||T1||/||T2|| : 8.5207
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 11 | | 0.982245 |
+-----------------------------------------------------------------------------+
| 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | 0.033896 |
| 7 2 1 2 | 1 2 1 1 | 1 17 | (+) 1113 | -0.027960 |
| 7 2 1 2 | 1 2 1 1 | 1 17 | (-) 1113 | 0.042412 |
| 7 2 1 2 | 2 2 3 1 | 8 17 | (-) 1120 | -0.026361 |
| 5 2 3 2 | 6 2 1 1 | 16 17 | (-) 1128 | -0.034874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198637
Printed all double excitations greater than 0.023312
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1378
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0468061654 28.4850447604
2 1.0487679829 28.5384285287
3 1.4492326324 39.4356259686
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -104.840336628242611
@@ 8 2 -104.838374810797546
@@ 8 3 -104.437910161303463
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.4850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2914 %
Double Excitation Contribution : 3.7086 %
||T1||/||T2|| : 5.0955
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.686199 |
| 7 2 | 1 1 | 4 | | 0.686199 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.064831 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.064831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.196256
Printed all double excitations greater than 0.038516
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.5384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4741 %
Double Excitation Contribution : 2.5259 %
||T1||/||T2|| : 6.2121
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.688626 |
| 7 2 | 1 1 | 4 | | -0.688626 |
+-----------------------------------------------------------------------------+
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.037618 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.033611 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.032695 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.032695 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.037618 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.033611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.197458
Printed all double excitations greater than 0.031786
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.4356 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0084 %
Double Excitation Contribution : 99.9916 %
||T1||/||T2|| : 0.0091
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.006455 |
| 7 2 | 1 1 | 4 | | -0.006455 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 4 2 1 3 | 13 6 | 419 | 0.393312 |
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.273007 |
| 2 7 5 5 | 2 2 2 2 | 20 17 | 646 | 0.491113 |
| 5 2 3 1 | 3 2 1 3 | 13 6 | 779 | -0.393312 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | -0.273007 |
| 3 6 5 5 | 2 2 2 2 | 20 17 | 1006 | -0.491113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.002000
Printed all double excitations greater than 0.199992
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2745
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0190051013 27.7285393223
2 1.0433266246 28.3903616372
3 1.3352458944 36.3338890474
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -104.868137692395578
@@ 8 2 -104.843816169104031
@@ 8 3 -104.551896899252085
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.7285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2836 %
Double Excitation Contribution (+/-): 0.1589 % / 0.5575 %
||T1||/||T2|| : 11.7724
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.689720 |
| 7 2 | 1 1 | 4 | | 0.689720 |
+-----------------------------------------------------------------------------+
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | 0.018542 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | 0.018542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.199282
Printed all double excitations greater than 0.016928
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.3904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8401 %
Double Excitation Contribution (+/-): 0.2026 % / 0.9573 %
||T1||/||T2|| : 9.2311
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | -0.692846 |
| 7 2 | 1 1 | 4 | | 0.692846 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.034692 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.034692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.198837
Printed all double excitations greater than 0.021540
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.3339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.6512 %
Double Excitation Contribution (+/-): 0.5693 % / 96.7795 %
||T1||/||T2|| : 0.1650
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 11 | | 0.142621 |
| 8 1 | 1 3 | 3 | | -0.078081 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.655872 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.655872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9417
Printed all single excitations greater than 0.032565
Printed all double excitations greater than 0.197331
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 31
Number of t2 amplitudes : 1964
Total number of amplitudes in ccsd : 1995
Iter. 1: Coupled cluster RSTAR energy : -105.8871427936567216
Iter. 1: Coupled cluster CC3 energy : -105.8906446215917896
Iter. 2: Coupled cluster CC3 energy : -105.8907925552632605
Iter. 3: Coupled cluster CC3 energy : -105.8908523889276267
Iter. 4: Coupled cluster CC3 energy : -105.8908539971749860
Iter. 5: Coupled cluster CC3 energy : -105.8908534796556467
Iter. 6: Coupled cluster CC3 energy : -105.8908534931321697
Iter. 7: Coupled cluster CC3 energy : -105.8908534969221051
CC3 energy converged to within 0.10D-07 is -105.890853496922
Final 2-norm of the CC vector function: 5.23240154D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -105.6634351912
Total RSTAR energy: -105.8871427937
Total CC3 energy: -105.8908534969
+--------------------------------------------+
! 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: 1995
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= 1.063993
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8521371950 23.1878326120
2 0.9529478610 25.9310303765
3 1.0641256032 28.9563306374
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -105.038716301947645
@@ 1 2 -104.937905635967297
@@ 1 3 -104.826727893682616
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.1878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9822 %
Double Excitation Contribution : 4.0178 %
||T1||/||T2|| : 4.8877
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | 0.957033 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | -0.072714 |
| 5 1 5 1 | 1 2 2 3 | 26 12 | 337 | -0.041739 |
| 5 5 5 5 | 1 1 2 2 | 26 26 | 351 | 0.073000 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.047261 |
| 6 5 2 1 | 2 1 1 3 | 20 13 | 1086 | -0.041469 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.047261 |
| 7 5 3 1 | 2 1 1 3 | 23 13 | 1149 | -0.041469 |
| 1 5 5 1 | 2 1 2 3 | 31 13 | 1361 | -0.046921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.195941
Printed all double excitations greater than 0.040089
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.9310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1907 %
Double Excitation Contribution : 4.8093 %
||T1||/||T2|| : 4.4490
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.943059 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 11 11 | 66 | -0.078476 |
| 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | 0.063104 |
| 1 5 5 1 | 1 1 2 3 | 30 13 | 1331 | 0.063517 |
| 1 6 5 2 | 1 1 2 1 | 30 19 | 1337 | 0.057334 |
| 1 6 5 2 | 1 2 2 1 | 30 20 | 1338 | -0.045256 |
| 1 7 5 3 | 1 1 2 1 | 30 22 | 1340 | 0.057334 |
| 1 7 5 3 | 1 2 2 1 | 30 23 | 1341 | -0.045256 |
| 1 1 5 5 | 2 1 2 2 | 31 30 | 1378 | -0.057850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.195131
Printed all double excitations greater than 0.043860
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.9563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3067 %
Double Excitation Contribution : 4.6933 %
||T1||/||T2|| : 4.5063
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 12 | | 0.963045 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 2 2 3 | 26 12 | 337 | 0.046152 |
| 6 2 5 1 | 1 1 2 3 | 16 5 | 621 | 0.064187 |
| 7 3 5 1 | 1 1 2 3 | 16 5 | 792 | 0.064187 |
| 1 6 5 2 | 2 1 2 1 | 31 19 | 1367 | 0.051441 |
| 1 7 5 3 | 2 1 2 1 | 31 22 | 1370 | 0.051441 |
| 1 1 5 5 | 2 2 2 2 | 31 31 | 1379 | -0.054892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.195250
Printed all double excitations greater than 0.043328
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= 1.064126
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.852137 23.187836
2 0.952948 25.931033
3 1.064126 28.956333
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 -104.826727794353957
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.1878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9822 %
Double Excitation Contribution : 4.0178 %
||T1||/||T2|| : 4.8877
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | 0.957033 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | -0.072714 |
| 5 1 5 1 | 1 2 2 3 | 26 12 | 337 | -0.041739 |
| 5 5 5 5 | 1 1 2 2 | 26 26 | 351 | 0.073000 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.047261 |
| 6 5 2 1 | 2 1 1 3 | 20 13 | 1086 | -0.041469 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.047261 |
| 7 5 3 1 | 2 1 1 3 | 23 13 | 1149 | -0.041469 |
| 1 5 5 1 | 2 1 2 3 | 31 13 | 1361 | -0.046921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.195941
Printed all double excitations greater than 0.040089
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.9310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1907 %
Double Excitation Contribution : 4.8093 %
||T1||/||T2|| : 4.4490
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.943059 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 11 11 | 66 | -0.078476 |
| 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | 0.063104 |
| 1 5 5 1 | 1 1 2 3 | 30 13 | 1331 | 0.063517 |
| 1 6 5 2 | 1 1 2 1 | 30 19 | 1337 | 0.057334 |
| 1 6 5 2 | 1 2 2 1 | 30 20 | 1338 | -0.045256 |
| 1 7 5 3 | 1 1 2 1 | 30 22 | 1340 | 0.057334 |
| 1 7 5 3 | 1 2 2 1 | 30 23 | 1341 | -0.045256 |
| 1 1 5 5 | 2 1 2 2 | 31 30 | 1378 | -0.057850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.195131
Printed all double excitations greater than 0.043860
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.9563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3067 %
Double Excitation Contribution : 4.6933 %
||T1||/||T2|| : 4.5063
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 12 | | 0.963045 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 2 2 3 | 26 12 | 337 | 0.046152 |
| 6 2 5 1 | 1 1 2 3 | 16 5 | 621 | 0.064187 |
| 7 3 5 1 | 1 1 2 3 | 16 5 | 792 | 0.064187 |
| 1 6 5 2 | 2 1 2 1 | 31 19 | 1367 | 0.051441 |
| 1 7 5 3 | 2 1 2 1 | 31 22 | 1370 | 0.051441 |
| 1 1 5 5 | 2 2 2 2 | 31 31 | 1379 | -0.054892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.195250
Printed all double excitations greater than 0.043328
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= 0.952948
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.852093 23.186625
2 0.952944 25.930915
Converged root to diff. 0.000004 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -104.937909891562967
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.1866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9977 %
Double Excitation Contribution : 4.0023 %
||T1||/||T2|| : 4.8975
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | 0.957088 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | -0.072571 |
| 5 1 5 1 | 1 2 2 3 | 26 12 | 337 | -0.041654 |
| 5 5 5 5 | 1 1 2 2 | 26 26 | 351 | 0.072763 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.047086 |
| 6 5 2 1 | 2 1 1 3 | 20 13 | 1086 | -0.041413 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.047086 |
| 7 5 3 1 | 2 1 1 3 | 23 13 | 1149 | -0.041413 |
| 1 5 5 1 | 2 1 2 3 | 31 13 | 1361 | -0.046822 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.195957
Printed all double excitations greater than 0.040012
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.9309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2136 %
Double Excitation Contribution : 4.7864 %
||T1||/||T2|| : 4.4601
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.943167 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 11 11 | 66 | -0.078259 |
| 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | 0.062885 |
| 1 5 5 1 | 1 1 2 3 | 30 13 | 1331 | 0.063386 |
| 1 6 5 2 | 1 1 2 1 | 30 19 | 1337 | 0.057163 |
| 1 6 5 2 | 1 2 2 1 | 30 20 | 1338 | -0.045208 |
| 1 7 5 3 | 1 1 2 1 | 30 22 | 1340 | 0.057163 |
| 1 7 5 3 | 1 2 2 1 | 30 23 | 1341 | -0.045208 |
| 1 1 5 5 | 2 1 2 2 | 31 30 | 1378 | -0.057729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.195155
Printed all double excitations greater than 0.043756
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.852093
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.852057 23.185642
Converged root to diff. 0.000036 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -105.038796803653710
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.1856 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0108 %
Double Excitation Contribution : 3.9892 %
||T1||/||T2|| : 4.9059
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | 0.957164 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | -0.072440 |
| 5 1 5 1 | 1 2 2 3 | 26 12 | 337 | -0.041585 |
| 5 5 5 5 | 1 1 2 2 | 26 26 | 351 | 0.072556 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.046940 |
| 6 5 2 1 | 2 1 1 3 | 20 13 | 1086 | -0.041368 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.046940 |
| 7 5 3 1 | 2 1 1 3 | 23 13 | 1149 | -0.041368 |
| 1 5 5 1 | 2 1 2 3 | 31 13 | 1361 | -0.046741 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.195970
Printed all double excitations greater than 0.039946
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3959
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= 0.993955
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7445061694 20.2590434222
2 0.9263083909 25.2061335210
3 0.9948987098 27.0725710413
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -105.146347327523287
@@ 1 2 -104.964545106045776
@@ 1 3 -104.895954787161259
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.2590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4309 %
Double Excitation Contribution (+/-): 0.1467 % / 0.4224 %
||T1||/||T2|| : 13.2180
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | -0.476074 |
| 5 5 | 1 2 | 26 | | 0.855706 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 26 11 | (+) 336 | -0.022362 |
| 5 1 5 1 | 1 2 2 3 | 26 12 | (-) 337 | 0.016102 |
| 5 5 5 5 | 2 1 2 2 | 27 26 | (-) 377 | 0.015585 |
| 1 5 5 1 | 2 1 2 3 | 31 13 | (-) 1361 | -0.018575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.199430
Printed all double excitations greater than 0.015088
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.2061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2910 %
Double Excitation Contribution (+/-): 0.3786 % / 1.3304 %
||T1||/||T2|| : 7.5839
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.858403 |
| 5 5 | 1 2 | 26 | | 0.485271 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 26 11 | (-) 336 | 0.053734 |
| 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.029368 |
| 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.029368 |
| 1 1 5 5 | 2 1 2 2 | 31 30 | (-) 1378 | -0.028360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.198284
Printed all double excitations greater than 0.026145
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.0726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5455 %
Double Excitation Contribution (+/-): 0.4197 % / 1.0348 %
||T1||/||T2|| : 8.2313
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 12 | | 0.964305 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 12 11 | (-) 77 | 0.031247 |
| 6 2 5 1 | 1 1 2 3 | 16 5 | (+) 621 | 0.027865 |
| 6 2 5 1 | 1 1 2 3 | 16 5 | (-) 621 | 0.028007 |
| 7 3 5 1 | 1 1 2 3 | 16 5 | (+) 792 | 0.027865 |
| 7 3 5 1 | 1 1 2 3 | 16 5 | (-) 792 | 0.028007 |
| 1 6 5 2 | 2 1 2 1 | 31 19 | (-) 1367 | -0.026066 |
| 1 7 5 3 | 2 1 2 1 | 31 22 | (-) 1370 | -0.026066 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.198540
Printed all double excitations greater than 0.024120
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= 0.994899
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.744507 20.259064
2 0.926310 25.206180
3 0.994900 27.072607
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -104.895953483506972
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.2591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4309 %
Double Excitation Contribution (+/-): 0.1467 % / 0.4224 %
||T1||/||T2|| : 13.2181
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | -0.476075 |
| 5 5 | 1 2 | 26 | | 0.855705 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 26 11 | (+) 336 | -0.022362 |
| 5 1 5 1 | 1 2 2 3 | 26 12 | (-) 337 | 0.016102 |
| 5 5 5 5 | 2 1 2 2 | 27 26 | (-) 377 | 0.015585 |
| 1 5 5 1 | 2 1 2 3 | 31 13 | (-) 1361 | -0.018575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.199430
Printed all double excitations greater than 0.015088
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.2062 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2910 %
Double Excitation Contribution (+/-): 0.3786 % / 1.3304 %
||T1||/||T2|| : 7.5839
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.858402 |
| 5 5 | 1 2 | 26 | | 0.485273 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 26 11 | (-) 336 | 0.053734 |
| 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.029368 |
| 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.029368 |
| 1 1 5 5 | 2 1 2 2 | 31 30 | (-) 1378 | -0.028360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.198284
Printed all double excitations greater than 0.026145
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.0726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5455 %
Double Excitation Contribution (+/-): 0.4197 % / 1.0348 %
||T1||/||T2|| : 8.2313
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 12 | | 0.964305 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 12 11 | (-) 77 | 0.031247 |
| 6 2 5 1 | 1 1 2 3 | 16 5 | (+) 621 | 0.027865 |
| 6 2 5 1 | 1 1 2 3 | 16 5 | (-) 621 | 0.028007 |
| 7 3 5 1 | 1 1 2 3 | 16 5 | (+) 792 | 0.027865 |
| 7 3 5 1 | 1 1 2 3 | 16 5 | (-) 792 | 0.028007 |
| 1 6 5 2 | 2 1 2 1 | 31 19 | (-) 1367 | -0.026066 |
| 1 7 5 3 | 2 1 2 1 | 31 22 | (-) 1370 | -0.026066 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.198540
Printed all double excitations greater than 0.024120
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= 0.926310
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.744476 20.258224
2 0.926305 25.206047
Converged root to diff. 0.000005 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -104.964548297010552
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.2582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4319 %
Double Excitation Contribution (+/-): 0.1463 % / 0.4218 %
||T1||/||T2|| : 13.2297
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | -0.476093 |
| 5 5 | 1 2 | 26 | | 0.855706 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 26 11 | (+) 336 | -0.022331 |
| 5 1 5 1 | 1 2 2 3 | 26 12 | (-) 337 | 0.016077 |
| 5 5 5 5 | 2 1 2 2 | 27 26 | (-) 377 | 0.015581 |
| 1 5 5 1 | 2 1 2 3 | 31 13 | (-) 1361 | -0.018552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.199431
Printed all double excitations greater than 0.015075
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.2060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2966 %
Double Excitation Contribution (+/-): 0.3774 % / 1.3260 %
||T1||/||T2|| : 7.5966
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.858443 |
| 5 5 | 1 2 | 26 | | 0.485254 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 26 11 | (-) 336 | 0.053615 |
| 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.029311 |
| 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.029311 |
| 1 1 5 5 | 2 1 2 2 | 31 30 | (-) 1378 | -0.028315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.198289
Printed all double excitations greater than 0.026103
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.744476
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.744406 20.256309
Converged root to diff. 0.000070 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -105.146447800375540
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.2563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4347 %
Double Excitation Contribution (+/-): 0.1452 % / 0.4201 %
||T1||/||T2|| : 13.2630
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | -0.476078 |
| 5 5 | 1 2 | 26 | | 0.855741 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 26 11 | (+) 336 | -0.022211 |
| 5 1 5 1 | 1 2 2 3 | 26 12 | (-) 337 | 0.016014 |
| 5 5 5 5 | 2 1 2 2 | 27 26 | (-) 377 | 0.015572 |
| 1 5 5 1 | 2 1 2 3 | 31 13 | (-) 1361 | -0.018491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.199434
Printed all double excitations greater than 0.015037
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1638
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= 1.308688
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7048655455 19.1803671752
2 0.8357701921 22.7424638086
3 1.3074265850 35.5768871311
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -105.185987951412173
@@ 2 2 -105.055083304815980
@@ 2 3 -104.583426911910834
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.1804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0563 %
Double Excitation Contribution : 3.9437 %
||T1||/||T2|| : 4.9353
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.973887 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 2 3 3 2 | 6 28 | 492 | 0.041235 |
| 1 5 2 5 | 3 2 1 2 | 9 27 | 477 | -0.044862 |
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.079429 |
| 6 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.048118 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.054367 |
| 6 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.044326 |
| 5 5 2 1 | 6 6 1 2 | 15 12 | 955 | -0.059555 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.196017
Printed all double excitations greater than 0.039717
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.7425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7026 %
Double Excitation Contribution : 4.2974 %
||T1||/||T2|| : 4.7191
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.973914 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 4 3 2 | 6 9 | 150 | 0.054306 |
| 1 1 2 1 | 3 3 1 2 | 9 8 | 135 | -0.051907 |
| 1 1 2 1 | 4 3 1 2 | 10 8 | 136 | -0.081844 |
| 1 5 2 5 | 3 2 1 2 | 9 27 | 477 | 0.043041 |
| 6 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.048605 |
| 5 1 2 5 | 2 3 1 2 | 11 32 | 1351 | 0.049913 |
| 5 1 2 5 | 3 3 1 2 | 12 32 | 1352 | -0.042153 |
| 5 1 2 5 | 5 3 1 2 | 14 32 | 1354 | 0.051952 |
| 5 1 2 5 | 6 3 1 2 | 15 32 | 1355 | -0.042574 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.195655
Printed all double excitations greater than 0.041460
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.5769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4728 %
Double Excitation Contribution : 6.5272 %
||T1||/||T2|| : 3.7842
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 | 7 | | 0.947021 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 2 3 | 4 12 | 202 | 0.054018 |
| 6 1 5 1 | 2 1 2 3 | 17 11 | 197 | -0.095492 |
| 6 1 5 1 | 2 2 1 3 | 14 12 | 212 | 0.082772 |
| 2 5 1 5 | 1 3 3 2 | 5 28 | 491 | -0.086706 |
| 1 5 2 5 | 2 2 1 2 | 8 27 | 476 | 0.070649 |
| 5 5 2 1 | 5 6 1 2 | 14 12 | 954 | 0.077974 |
| 8 5 3 1 | 1 5 1 3 | 16 17 | 1056 | 0.054455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.193363
Printed all double excitations greater than 0.051097
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= 1.307427
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.704865 19.180351
2 0.835769 22.742437
3 1.307427 35.576894
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -104.583426655728616
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.1804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0563 %
Double Excitation Contribution : 3.9437 %
||T1||/||T2|| : 4.9353
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.973887 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 2 3 3 2 | 6 28 | 492 | 0.041235 |
| 1 5 2 5 | 3 2 1 2 | 9 27 | 477 | -0.044862 |
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.079429 |
| 6 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.048118 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.054367 |
| 6 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.044326 |
| 5 5 2 1 | 6 6 1 2 | 15 12 | 955 | -0.059555 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.196017
Printed all double excitations greater than 0.039717
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.7424 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7026 %
Double Excitation Contribution : 4.2974 %
||T1||/||T2|| : 4.7191
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.973914 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 4 3 2 | 6 9 | 150 | 0.054306 |
| 1 1 2 1 | 3 3 1 2 | 9 8 | 135 | -0.051907 |
| 1 1 2 1 | 4 3 1 2 | 10 8 | 136 | -0.081844 |
| 1 5 2 5 | 3 2 1 2 | 9 27 | 477 | 0.043041 |
| 6 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.048605 |
| 5 1 2 5 | 2 3 1 2 | 11 32 | 1351 | 0.049913 |
| 5 1 2 5 | 3 3 1 2 | 12 32 | 1352 | -0.042153 |
| 5 1 2 5 | 5 3 1 2 | 14 32 | 1354 | 0.051952 |
| 5 1 2 5 | 6 3 1 2 | 15 32 | 1355 | -0.042574 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.195655
Printed all double excitations greater than 0.041460
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.5769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4728 %
Double Excitation Contribution : 6.5272 %
||T1||/||T2|| : 3.7842
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 | 7 | | 0.947021 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 2 3 | 4 12 | 202 | 0.054018 |
| 6 1 5 1 | 2 1 2 3 | 17 11 | 197 | -0.095492 |
| 6 1 5 1 | 2 2 1 3 | 14 12 | 212 | 0.082772 |
| 2 5 1 5 | 1 3 3 2 | 5 28 | 491 | -0.086706 |
| 1 5 2 5 | 2 2 1 2 | 8 27 | 476 | 0.070649 |
| 5 5 2 1 | 5 6 1 2 | 14 12 | 954 | 0.077974 |
| 8 5 3 1 | 1 5 1 3 | 16 17 | 1056 | 0.054455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.193363
Printed all double excitations greater than 0.051097
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= 0.835769
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.704752 19.177283
2 0.835587 22.737483
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= 0.835587
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.704752 19.177281
2 0.835587 22.737480
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -105.055266454874030
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.1773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1147 %
Double Excitation Contribution : 3.8853 %
||T1||/||T2|| : 4.9737
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.974210 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 2 3 3 2 | 6 28 | 492 | 0.041133 |
| 1 5 2 5 | 3 2 1 2 | 9 27 | 477 | -0.044394 |
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.078471 |
| 6 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.047943 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.053613 |
| 6 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.044137 |
| 5 5 2 1 | 6 6 1 2 | 15 12 | 955 | -0.058960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.196076
Printed all double excitations greater than 0.039422
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.7375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7784 %
Double Excitation Contribution : 4.2216 %
||T1||/||T2|| : 4.7631
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.974333 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 4 3 2 | 6 9 | 150 | 0.053502 |
| 1 1 2 1 | 3 3 1 2 | 9 8 | 135 | -0.051327 |
| 1 1 2 1 | 4 3 1 2 | 10 8 | 136 | -0.080882 |
| 1 5 2 5 | 3 2 1 2 | 9 27 | 477 | 0.042472 |
| 6 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.048180 |
| 5 1 2 5 | 2 3 1 2 | 11 32 | 1351 | 0.049358 |
| 5 1 2 5 | 3 3 1 2 | 12 32 | 1352 | -0.042001 |
| 5 1 2 5 | 5 3 1 2 | 14 32 | 1354 | 0.051318 |
| 5 1 2 5 | 6 3 1 2 | 15 32 | 1355 | -0.042402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.195733
Printed all double excitations greater than 0.041093
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.704752
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.704728 19.176628
Converged root to diff. 0.000024 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -105.186125360984846
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.1766 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1282 %
Double Excitation Contribution : 3.8718 %
||T1||/||T2|| : 4.9828
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.974283 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 2 3 3 2 | 6 28 | 492 | 0.041106 |
| 1 5 2 5 | 3 2 1 2 | 9 27 | 477 | -0.044283 |
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.078249 |
| 6 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.047899 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.053442 |
| 6 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.044091 |
| 5 5 2 1 | 6 6 1 2 | 15 12 | 955 | -0.058824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.196090
Printed all double excitations greater than 0.039354
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3258
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= 1.294656
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6055770705 16.4785903343
2 0.8113142681 22.0769842646
3 1.2937844063 35.2056645635
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -105.285276426414200
@@ 2 2 -105.079539228812465
@@ 2 3 -104.597069090664462
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4786 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2323 %
Double Excitation Contribution (+/-): 0.1346 % / 0.6331 %
||T1||/||T2|| : 11.3691
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.976258 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 3 3 2 | 5 28 | (-) 491 | -0.017764 |
| 1 5 2 5 | 3 2 1 2 | 9 27 | (-) 477 | 0.018435 |
| 6 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.019767 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.025483 |
| 6 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.021586 |
| 5 5 2 1 | 6 6 1 2 | 15 12 | (-) 955 | 0.025627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.199231
Printed all double excitations greater than 0.017524
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8058 %
Double Excitation Contribution (+/-): 0.2546 % / 0.9396 %
||T1||/||T2|| : 9.0960
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.983305 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 4 3 2 | 6 9 | (-) 150 | -0.027225 |
| 1 1 2 1 | 3 3 1 2 | 9 8 | (-) 135 | 0.026200 |
| 6 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.028426 |
| 5 1 2 5 | 2 3 1 2 | 11 32 | (-) 1351 | -0.027021 |
| 5 1 2 5 | 5 3 1 2 | 14 32 | (-) 1354 | -0.026624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.198802
Printed all double excitations greater than 0.021856
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.2057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3873 %
Double Excitation Contribution (+/-): 0.2411 % / 1.3716 %
||T1||/||T2|| : 7.8107
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 | 7 | | 0.938683 |
| 6 5 | 2 2 | 17 | | 0.280347 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 2 3 | 4 12 | (-) 202 | -0.026338 |
| 6 1 5 1 | 2 1 2 3 | 17 11 | (-) 197 | 0.037506 |
| 6 1 5 1 | 2 2 1 3 | 14 12 | (-) 212 | -0.044750 |
| 1 5 2 5 | 2 2 1 2 | 8 27 | (-) 476 | 0.050731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.198381
Printed all double excitations greater than 0.025399
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= 1.293784
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.605576 16.478568
2 0.811313 22.076950
3 1.293784 35.205641
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -104.597069955490227
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4786 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2323 %
Double Excitation Contribution (+/-): 0.1346 % / 0.6331 %
||T1||/||T2|| : 11.3691
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.976258 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 3 3 2 | 5 28 | (-) 491 | -0.017764 |
| 1 5 2 5 | 3 2 1 2 | 9 27 | (-) 477 | 0.018435 |
| 6 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.019767 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.025483 |
| 6 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.021586 |
| 5 5 2 1 | 6 6 1 2 | 15 12 | (-) 955 | 0.025627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.199231
Printed all double excitations greater than 0.017524
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8058 %
Double Excitation Contribution (+/-): 0.2546 % / 0.9396 %
||T1||/||T2|| : 9.0960
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.983305 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 4 3 2 | 6 9 | (-) 150 | -0.027225 |
| 1 1 2 1 | 3 3 1 2 | 9 8 | (-) 135 | 0.026200 |
| 6 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.028426 |
| 5 1 2 5 | 2 3 1 2 | 11 32 | (-) 1351 | -0.027021 |
| 5 1 2 5 | 5 3 1 2 | 14 32 | (-) 1354 | -0.026624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.198802
Printed all double excitations greater than 0.021856
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.2056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3873 %
Double Excitation Contribution (+/-): 0.2411 % / 1.3716 %
||T1||/||T2|| : 7.8107
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 | 7 | | 0.938683 |
| 6 5 | 2 2 | 17 | | 0.280347 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 2 3 | 4 12 | (-) 202 | -0.026338 |
| 6 1 5 1 | 2 1 2 3 | 17 11 | (-) 197 | 0.037506 |
| 6 1 5 1 | 2 2 1 3 | 14 12 | (-) 212 | -0.044750 |
| 1 5 2 5 | 2 2 1 2 | 8 27 | (-) 476 | 0.050731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.198381
Printed all double excitations greater than 0.025399
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= 0.811313
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.605425 16.474464
2 0.811161 22.072812
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= 0.811161
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.605425 16.474461
2 0.811161 22.072808
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -105.079692710836227
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4745 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2426 %
Double Excitation Contribution (+/-): 0.1327 % / 0.6247 %
||T1||/||T2|| : 11.4466
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.976339 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 3 3 2 | 5 28 | (-) 491 | -0.017521 |
| 1 5 2 5 | 3 2 1 2 | 9 27 | (-) 477 | 0.018215 |
| 6 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.019697 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.025173 |
| 6 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.021503 |
| 5 5 2 1 | 6 6 1 2 | 15 12 | (-) 955 | 0.025383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.199241
Printed all double excitations greater than 0.017406
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8279 %
Double Excitation Contribution (+/-): 0.2494 % / 0.9227 %
||T1||/||T2|| : 9.1823
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.983374 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 4 3 2 | 6 9 | (-) 150 | -0.026792 |
| 1 1 2 1 | 3 3 1 2 | 9 8 | (-) 135 | 0.025856 |
| 6 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.028200 |
| 5 1 2 5 | 2 3 1 2 | 11 32 | (-) 1351 | -0.026727 |
| 5 1 2 5 | 5 3 1 2 | 14 32 | (-) 1354 | -0.026305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.198824
Printed all double excitations greater than 0.021653
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.605425
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.605380 16.473224
Converged root to diff. 0.000045 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -105.285473627727086
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2463 %
Double Excitation Contribution (+/-): 0.1321 % / 0.6216 %
||T1||/||T2|| : 11.4748
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.976375 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 3 3 2 | 5 28 | (-) 491 | -0.017433 |
| 1 5 2 5 | 3 2 1 2 | 9 27 | (-) 477 | 0.018147 |
| 6 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.019673 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.025058 |
| 6 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.021470 |
| 5 5 2 1 | 6 6 1 2 | 15 12 | (-) 955 | 0.025288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.199245
Printed all double excitations greater than 0.017364
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1638
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= 1.308688
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7048655455 19.1803671751
2 0.8357701921 22.7424638085
3 1.3074265850 35.5768871307
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -105.185987951416649
@@ 3 2 -105.055083304820499
@@ 3 3 -104.583426911923240
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.1804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0563 %
Double Excitation Contribution : 3.9437 %
||T1||/||T2|| : 4.9353
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.973887 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | 492 | 0.041235 |
| 1 5 3 5 | 2 2 1 2 | 9 27 | 477 | -0.044862 |
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.054367 |
| 7 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.044326 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.079429 |
| 7 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.048118 |
| 5 5 3 1 | 5 6 1 2 | 15 12 | 955 | -0.059555 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.196017
Printed all double excitations greater than 0.039717
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.7425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7026 %
Double Excitation Contribution : 4.2974 %
||T1||/||T2|| : 4.7191
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | 0.973914 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 3 2 | 6 9 | 150 | 0.054306 |
| 1 1 3 1 | 2 3 1 2 | 9 8 | 135 | -0.051907 |
| 1 1 3 1 | 3 3 1 2 | 10 8 | 136 | -0.081844 |
| 1 5 3 5 | 2 2 1 2 | 9 27 | 477 | 0.043041 |
| 7 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.048605 |
| 5 1 3 5 | 1 3 1 2 | 11 32 | 1351 | 0.051952 |
| 5 1 3 5 | 2 3 1 2 | 12 32 | 1352 | -0.042574 |
| 5 1 3 5 | 4 3 1 2 | 14 32 | 1354 | 0.049913 |
| 5 1 3 5 | 5 3 1 2 | 15 32 | 1355 | -0.042153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.195655
Printed all double excitations greater than 0.041460
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.5769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4728 %
Double Excitation Contribution : 6.5272 %
||T1||/||T2|| : 3.7842
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 | 8 | | 0.947021 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 14 | 235 | 0.054018 |
| 1 1 3 1 | 5 3 1 3 | 12 13 | 228 | -0.095492 |
| 1 1 3 1 | 2 4 1 3 | 9 14 | 243 | 0.082772 |
| 3 5 1 5 | 1 3 3 2 | 5 28 | 491 | -0.086706 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | 476 | 0.070649 |
| 5 5 3 1 | 4 6 1 2 | 14 12 | 954 | 0.077974 |
| 8 6 2 2 | 1 1 1 1 | 10 19 | 1090 | 0.054455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.193363
Printed all double excitations greater than 0.051097
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= 1.307427
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.704865 19.180351
2 0.835769 22.742437
3 1.307427 35.576894
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -104.583426655741007
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.1804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0563 %
Double Excitation Contribution : 3.9437 %
||T1||/||T2|| : 4.9353
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.973887 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | 492 | 0.041235 |
| 1 5 3 5 | 2 2 1 2 | 9 27 | 477 | -0.044862 |
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.054367 |
| 7 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.044326 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.079429 |
| 7 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.048118 |
| 5 5 3 1 | 5 6 1 2 | 15 12 | 955 | -0.059555 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.196017
Printed all double excitations greater than 0.039717
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.7424 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7026 %
Double Excitation Contribution : 4.2974 %
||T1||/||T2|| : 4.7191
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | 0.973914 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 3 2 | 6 9 | 150 | 0.054306 |
| 1 1 3 1 | 2 3 1 2 | 9 8 | 135 | -0.051907 |
| 1 1 3 1 | 3 3 1 2 | 10 8 | 136 | -0.081844 |
| 1 5 3 5 | 2 2 1 2 | 9 27 | 477 | 0.043041 |
| 7 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.048605 |
| 5 1 3 5 | 1 3 1 2 | 11 32 | 1351 | 0.051952 |
| 5 1 3 5 | 2 3 1 2 | 12 32 | 1352 | -0.042574 |
| 5 1 3 5 | 4 3 1 2 | 14 32 | 1354 | 0.049913 |
| 5 1 3 5 | 5 3 1 2 | 15 32 | 1355 | -0.042153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.195655
Printed all double excitations greater than 0.041460
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.5769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4728 %
Double Excitation Contribution : 6.5272 %
||T1||/||T2|| : 3.7842
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 | 8 | | 0.947021 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 14 | 235 | 0.054018 |
| 1 1 3 1 | 5 3 1 3 | 12 13 | 228 | -0.095492 |
| 1 1 3 1 | 2 4 1 3 | 9 14 | 243 | 0.082772 |
| 3 5 1 5 | 1 3 3 2 | 5 28 | 491 | -0.086706 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | 476 | 0.070649 |
| 5 5 3 1 | 4 6 1 2 | 14 12 | 954 | 0.077974 |
| 8 6 2 2 | 1 1 1 1 | 10 19 | 1090 | 0.054455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.193363
Printed all double excitations greater than 0.051097
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= 0.835769
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.704752 19.177283
2 0.835587 22.737483
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= 0.835587
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.704752 19.177281
2 0.835587 22.737480
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -105.055266454874825
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.1773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1147 %
Double Excitation Contribution : 3.8853 %
||T1||/||T2|| : 4.9737
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.974210 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | 492 | 0.041133 |
| 1 5 3 5 | 2 2 1 2 | 9 27 | 477 | -0.044394 |
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.053613 |
| 7 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.044137 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.078471 |
| 7 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.047943 |
| 5 5 3 1 | 5 6 1 2 | 15 12 | 955 | -0.058960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.196076
Printed all double excitations greater than 0.039422
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.7375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7784 %
Double Excitation Contribution : 4.2216 %
||T1||/||T2|| : 4.7631
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | 0.974333 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 3 2 | 6 9 | 150 | 0.053502 |
| 1 1 3 1 | 2 3 1 2 | 9 8 | 135 | -0.051327 |
| 1 1 3 1 | 3 3 1 2 | 10 8 | 136 | -0.080882 |
| 1 5 3 5 | 2 2 1 2 | 9 27 | 477 | 0.042472 |
| 7 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.048180 |
| 5 1 3 5 | 1 3 1 2 | 11 32 | 1351 | 0.051318 |
| 5 1 3 5 | 2 3 1 2 | 12 32 | 1352 | -0.042402 |
| 5 1 3 5 | 4 3 1 2 | 14 32 | 1354 | 0.049358 |
| 5 1 3 5 | 5 3 1 2 | 15 32 | 1355 | -0.042001 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.195733
Printed all double excitations greater than 0.041093
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.704752
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.704728 19.176628
Converged root to diff. 0.000024 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -105.186125360987205
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.1766 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1282 %
Double Excitation Contribution : 3.8718 %
||T1||/||T2|| : 4.9828
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.974283 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | 492 | 0.041106 |
| 1 5 3 5 | 2 2 1 2 | 9 27 | 477 | -0.044283 |
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.053442 |
| 7 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.044091 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.078249 |
| 7 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.047899 |
| 5 5 3 1 | 5 6 1 2 | 15 12 | 955 | -0.058824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.196090
Printed all double excitations greater than 0.039354
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3258
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= 1.294656
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6055770705 16.4785903343
2 0.8113142681 22.0769842645
3 1.2937844063 35.2056645634
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -105.285276426414839
@@ 3 2 -105.079539228815349
@@ 3 3 -104.597069090670800
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4786 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2323 %
Double Excitation Contribution (+/-): 0.1346 % / 0.6331 %
||T1||/||T2|| : 11.3691
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.976258 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 1 3 3 2 | 5 28 | (-) 491 | -0.017764 |
| 1 5 3 5 | 2 2 1 2 | 9 27 | (-) 477 | 0.018435 |
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.025483 |
| 7 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.021586 |
| 7 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.019767 |
| 5 5 3 1 | 5 6 1 2 | 15 12 | (-) 955 | 0.025627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.199231
Printed all double excitations greater than 0.017524
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8058 %
Double Excitation Contribution (+/-): 0.2546 % / 0.9396 %
||T1||/||T2|| : 9.0960
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | 0.983305 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 3 2 | 6 9 | (-) 150 | -0.027225 |
| 1 1 3 1 | 2 3 1 2 | 9 8 | (-) 135 | 0.026200 |
| 7 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.028426 |
| 5 1 3 5 | 1 3 1 2 | 11 32 | (-) 1351 | -0.026624 |
| 5 1 3 5 | 4 3 1 2 | 14 32 | (-) 1354 | -0.027021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.198802
Printed all double excitations greater than 0.021856
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.2057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3873 %
Double Excitation Contribution (+/-): 0.2411 % / 1.3716 %
||T1||/||T2|| : 7.8107
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 | 8 | | 0.938683 |
| 7 5 | 2 2 | 17 | | 0.280347 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 14 | (-) 235 | -0.026338 |
| 1 1 3 1 | 5 3 1 3 | 12 13 | (-) 228 | 0.037506 |
| 1 1 3 1 | 2 4 1 3 | 9 14 | (-) 243 | -0.044750 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 476 | 0.050731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.198381
Printed all double excitations greater than 0.025399
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= 1.293784
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.605576 16.478568
2 0.811313 22.076950
3 1.293784 35.205641
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -104.597069955496522
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4786 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2323 %
Double Excitation Contribution (+/-): 0.1346 % / 0.6331 %
||T1||/||T2|| : 11.3691
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.976258 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 1 3 3 2 | 5 28 | (-) 491 | -0.017764 |
| 1 5 3 5 | 2 2 1 2 | 9 27 | (-) 477 | 0.018435 |
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.025483 |
| 7 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.021586 |
| 7 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.019767 |
| 5 5 3 1 | 5 6 1 2 | 15 12 | (-) 955 | 0.025627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.199231
Printed all double excitations greater than 0.017524
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8058 %
Double Excitation Contribution (+/-): 0.2546 % / 0.9396 %
||T1||/||T2|| : 9.0960
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | 0.983305 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 3 2 | 6 9 | (-) 150 | -0.027225 |
| 1 1 3 1 | 2 3 1 2 | 9 8 | (-) 135 | 0.026200 |
| 7 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.028426 |
| 5 1 3 5 | 1 3 1 2 | 11 32 | (-) 1351 | -0.026624 |
| 5 1 3 5 | 4 3 1 2 | 14 32 | (-) 1354 | -0.027021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.198802
Printed all double excitations greater than 0.021856
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.2056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3873 %
Double Excitation Contribution (+/-): 0.2411 % / 1.3716 %
||T1||/||T2|| : 7.8107
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 | 8 | | 0.938683 |
| 7 5 | 2 2 | 17 | | 0.280347 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 14 | (-) 235 | -0.026338 |
| 1 1 3 1 | 5 3 1 3 | 12 13 | (-) 228 | 0.037506 |
| 1 1 3 1 | 2 4 1 3 | 9 14 | (-) 243 | -0.044750 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 476 | 0.050731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.198381
Printed all double excitations greater than 0.025399
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= 0.811313
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.605425 16.474464
2 0.811161 22.072812
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= 0.811161
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.605425 16.474461
2 0.811161 22.072808
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -105.079692710836625
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4745 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2426 %
Double Excitation Contribution (+/-): 0.1327 % / 0.6247 %
||T1||/||T2|| : 11.4466
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.976339 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 1 3 3 2 | 5 28 | (-) 491 | -0.017521 |
| 1 5 3 5 | 2 2 1 2 | 9 27 | (-) 477 | 0.018215 |
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.025173 |
| 7 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.021503 |
| 7 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.019697 |
| 5 5 3 1 | 5 6 1 2 | 15 12 | (-) 955 | 0.025383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.199241
Printed all double excitations greater than 0.017406
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8279 %
Double Excitation Contribution (+/-): 0.2494 % / 0.9227 %
||T1||/||T2|| : 9.1823
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | 0.983374 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 3 2 | 6 9 | (-) 150 | -0.026792 |
| 1 1 3 1 | 2 3 1 2 | 9 8 | (-) 135 | 0.025856 |
| 7 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.028200 |
| 5 1 3 5 | 1 3 1 2 | 11 32 | (-) 1351 | -0.026305 |
| 5 1 3 5 | 4 3 1 2 | 14 32 | (-) 1354 | -0.026727 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.198824
Printed all double excitations greater than 0.021653
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.605425
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.605380 16.473224
Converged root to diff. 0.000045 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -105.285473627729047
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2463 %
Double Excitation Contribution (+/-): 0.1321 % / 0.6216 %
||T1||/||T2|| : 11.4748
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.976375 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 1 3 3 2 | 5 28 | (-) 491 | -0.017433 |
| 1 5 3 5 | 2 2 1 2 | 9 27 | (-) 477 | 0.018147 |
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.025058 |
| 7 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.021470 |
| 7 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.019673 |
| 5 5 3 1 | 5 6 1 2 | 15 12 | (-) 955 | 0.025288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.199245
Printed all double excitations greater than 0.017364
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1386
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= 1.340673
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1982852878 32.6070013586
2 1.2038648995 32.7588303170
3 1.2670881825 34.4792233625
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -104.692568209152469
@@ 4 2 -104.686988597427884
@@ 4 3 -104.623765314400345
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.6070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9826 %
Double Excitation Contribution : 4.0174 %
||T1||/||T2|| : 4.8879
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 | 6 | | 0.692737 |
| 3 2 | 1 1 | 4 | | 0.692737 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 3 | 1 13 | 433 | 0.042084 |
| 4 1 1 1 | 1 3 3 3 | 3 13 | 435 | 0.040874 |
| 4 1 1 1 | 1 4 2 3 | 2 14 | 443 | 0.043716 |
| 3 1 2 1 | 2 2 1 3 | 5 12 | 428 | -0.041991 |
| 3 3 2 3 | 1 2 1 1 | 4 19 | 490 | -0.041991 |
| 8 3 5 3 | 1 2 2 1 | 9 19 | 495 | 0.040874 |
| 4 5 1 5 | 1 1 2 1 | 2 20 | 497 | 0.042084 |
| 4 5 1 5 | 1 2 1 1 | 1 21 | 505 | 0.043716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.195941
Printed all double excitations greater than 0.040087
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.7588 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7709 %
Double Excitation Contribution : 4.2291 %
||T1||/||T2|| : 4.7588
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 | 6 | | -0.691991 |
| 3 2 | 1 1 | 4 | | 0.691991 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 4 2 3 | 2 14 | 443 | 0.044011 |
| 3 1 2 1 | 2 2 1 3 | 5 12 | 428 | -0.042228 |
| 3 3 2 3 | 1 2 1 1 | 4 19 | 490 | 0.042228 |
| 4 5 1 5 | 1 2 1 1 | 1 21 | 505 | -0.044011 |
| 3 6 5 1 | 1 1 2 3 | 19 7 | 742 | -0.045385 |
| 7 2 1 5 | 1 1 3 2 | 7 19 | 970 | 0.045385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.195725
Printed all double excitations greater than 0.041130
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.4792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4485 %
Double Excitation Contribution : 99.5515 %
||T1||/||T2|| : 0.0671
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 3 | | -0.052637 |
| 8 5 | 1 2 | 9 | | 0.039366 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.739999 |
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.599222 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.013394
Printed all double excitations greater than 0.199551
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= 1.267088
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.198286 32.607013
2 1.203866 32.758874
3 1.268581 34.519851
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= 1.268581
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.198286 32.607025
2 1.203867 32.758886
3 1.268551 34.519041
Converged root to diff. 0.000030 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -104.622302055429955
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.6070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9970 %
Double Excitation Contribution : 4.0030 %
||T1||/||T2|| : 4.8971
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 | 6 | | 0.692789 |
| 3 2 | 1 1 | 4 | | 0.692789 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 3 | 1 13 | 433 | 0.042016 |
| 4 1 1 1 | 1 3 3 3 | 3 13 | 435 | 0.040801 |
| 4 1 1 1 | 1 4 2 3 | 2 14 | 443 | 0.043604 |
| 3 1 2 1 | 2 2 1 3 | 5 12 | 428 | -0.041877 |
| 3 3 2 3 | 1 2 1 1 | 4 19 | 490 | -0.041877 |
| 8 3 5 3 | 1 2 2 1 | 9 19 | 495 | 0.040801 |
| 4 5 1 5 | 1 1 2 1 | 2 20 | 497 | 0.042016 |
| 4 5 1 5 | 1 2 1 1 | 1 21 | 505 | 0.043604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.195956
Printed all double excitations greater than 0.040015
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.7589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7877 %
Double Excitation Contribution : 4.2123 %
||T1||/||T2|| : 4.7687
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 | 6 | | -0.692051 |
| 3 2 | 1 1 | 4 | | 0.692051 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 4 2 3 | 2 14 | 443 | 0.043898 |
| 3 1 2 1 | 2 2 1 3 | 5 12 | 428 | -0.042118 |
| 3 3 2 3 | 1 2 1 1 | 4 19 | 490 | 0.042118 |
| 4 5 1 5 | 1 2 1 1 | 1 21 | 505 | -0.043898 |
| 3 6 5 1 | 1 1 2 3 | 19 7 | 742 | -0.045154 |
| 7 2 1 5 | 1 1 3 2 | 7 19 | 970 | 0.045154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.195742
Printed all double excitations greater than 0.041048
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.5190 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4508 %
Double Excitation Contribution : 99.5492 %
||T1||/||T2|| : 0.0673
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 3 | | -0.052827 |
| 8 5 | 1 2 | 9 | | 0.039450 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.740153 |
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.598704 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.013429
Printed all double excitations greater than 0.199549
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= 1.203867
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.198287 32.607053
2 1.203868 32.758902
Converged root to diff. -0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -104.686985963961732
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.6071 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0091 %
Double Excitation Contribution : 3.9909 %
||T1||/||T2|| : 4.9048
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 | 6 | | 0.692832 |
| 3 2 | 1 1 | 4 | | 0.692832 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 3 | 1 13 | 433 | 0.041967 |
| 4 1 1 1 | 1 3 3 3 | 3 13 | 435 | 0.040753 |
| 4 1 1 1 | 1 4 2 3 | 2 14 | 443 | 0.043511 |
| 3 1 2 1 | 2 2 1 3 | 5 12 | 428 | -0.041790 |
| 3 3 2 3 | 1 2 1 1 | 4 19 | 490 | -0.041790 |
| 8 3 5 3 | 1 2 2 1 | 9 19 | 495 | 0.040753 |
| 4 5 1 5 | 1 1 2 1 | 2 20 | 497 | 0.041967 |
| 4 5 1 5 | 1 2 1 1 | 1 21 | 505 | 0.043511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.195969
Printed all double excitations greater than 0.039954
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.7589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8016 %
Double Excitation Contribution : 4.1984 %
||T1||/||T2|| : 4.7769
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 | 6 | | -0.692101 |
| 3 2 | 1 1 | 4 | | 0.692101 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 4 2 3 | 2 14 | 443 | 0.043810 |
| 3 1 2 1 | 2 2 1 3 | 5 12 | 428 | -0.042031 |
| 3 3 2 3 | 1 2 1 1 | 4 19 | 490 | 0.042031 |
| 4 5 1 5 | 1 2 1 1 | 1 21 | 505 | -0.043810 |
| 3 6 5 1 | 1 1 2 3 | 19 7 | 742 | -0.044953 |
| 7 2 1 5 | 1 1 3 2 | 7 19 | 970 | 0.044953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.195757
Printed all double excitations greater than 0.040980
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.198287
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.198286 32.607010
Converged root to diff. 0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -104.692567873644748
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.6070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0091 %
Double Excitation Contribution : 3.9909 %
||T1||/||T2|| : 4.9048
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 | 6 | | 0.692832 |
| 3 2 | 1 1 | 4 | | 0.692832 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 3 | 1 13 | 433 | 0.041967 |
| 4 1 1 1 | 1 3 3 3 | 3 13 | 435 | 0.040753 |
| 4 1 1 1 | 1 4 2 3 | 2 14 | 443 | 0.043511 |
| 3 1 2 1 | 2 2 1 3 | 5 12 | 428 | -0.041790 |
| 3 3 2 3 | 1 2 1 1 | 4 19 | 490 | -0.041790 |
| 8 3 5 3 | 1 2 2 1 | 9 19 | 495 | 0.040753 |
| 4 5 1 5 | 1 1 2 1 | 2 20 | 497 | 0.041967 |
| 4 5 1 5 | 1 2 1 1 | 1 21 | 505 | 0.043511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.195969
Printed all double excitations greater than 0.039954
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2763
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= 1.312721
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1803697500 32.1194947770
2 1.2055978054 32.8059850857
3 1.2391500866 33.7189890998
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -104.710483746922975
@@ 4 2 -104.685255691510420
@@ 4 3 -104.651703410339465
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.1195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8280 %
Double Excitation Contribution (+/-): 0.2318 % / 0.9402 %
||T1||/||T2|| : 9.1826
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 | 6 | | 0.702842 |
| 3 2 | 1 1 | 4 | | 0.702842 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 4 2 3 | 2 14 | (-) 443 | -0.022472 |
| 4 5 1 5 | 1 2 1 1 | 1 21 | (-) 505 | -0.022472 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.198825
Printed all double excitations greater than 0.021652
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.8060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6753 %
Double Excitation Contribution (+/-): 0.2426 % / 1.0821 %
||T1||/||T2|| : 8.6307
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 | 6 | | -0.702404 |
| 3 2 | 1 1 | 4 | | 0.702404 |
+-----------------------------------------------------------------------------+
| 3 6 5 1 | 1 1 2 3 | 19 7 | (-) 742 | -0.023501 |
| 7 2 1 5 | 1 1 3 2 | 7 19 | (-) 970 | -0.023501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.198671
Printed all double excitations greater than 0.023019
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.7190 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0823 %
Double Excitation Contribution (+/-): 2.0035 % / 97.9142 %
||T1||/||T2|| : 0.0287
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 | 6 | | -0.020251 |
| 3 2 | 1 1 | 4 | | 0.020251 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | -0.727365 |
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.592448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9385
Printed all single excitations greater than 0.005737
Printed all double excitations greater than 0.199918
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= 1.239150
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.180363 32.119299
2 1.205601 32.806076
3 1.240625 33.759116
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= 1.240625
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.180364 32.119340
2 1.205603 32.806117
3 1.240596 33.758331
Converged root to diff. 0.000029 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -104.650257622651196
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.1193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8324 %
Double Excitation Contribution (+/-): 0.2309 % / 0.9367 %
||T1||/||T2|| : 9.2005
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 | 6 | | 0.702858 |
| 3 2 | 1 1 | 4 | | 0.702858 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 4 2 3 | 2 14 | (-) 443 | -0.022422 |
| 4 5 1 5 | 1 2 1 1 | 1 21 | (-) 505 | -0.022422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.198829
Printed all double excitations greater than 0.021611
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.8061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6811 %
Double Excitation Contribution (+/-): 0.2415 % / 1.0773 %
||T1||/||T2|| : 8.6500
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 | 6 | | -0.702425 |
| 3 2 | 1 1 | 4 | | 0.702425 |
+-----------------------------------------------------------------------------+
| 3 6 5 1 | 1 1 2 3 | 19 7 | (-) 742 | -0.023368 |
| 7 2 1 5 | 1 1 3 2 | 7 19 | (-) 970 | -0.023368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.198677
Printed all double excitations greater than 0.022968
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.7583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0790 %
Double Excitation Contribution (+/-): 2.0124 % / 97.9086 %
||T1||/||T2|| : 0.0281
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 | 6 | | -0.019846 |
| 3 2 | 1 1 | 4 | | 0.019846 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | -0.727506 |
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.591812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9382
Printed all single excitations greater than 0.005623
Printed all double excitations greater than 0.199921
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= 1.205603
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.180360 32.119243
2 1.205604 32.806164
Converged root to diff. -0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -104.685249131319779
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.1192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8341 %
Double Excitation Contribution (+/-): 0.2305 % / 0.9354 %
||T1||/||T2|| : 9.2072
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 | 6 | | 0.702864 |
| 3 2 | 1 1 | 4 | | 0.702864 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 4 2 3 | 2 14 | (-) 443 | -0.022404 |
| 4 5 1 5 | 1 2 1 1 | 1 21 | (-) 505 | -0.022404 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.198831
Printed all double excitations greater than 0.021595
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.8062 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6832 %
Double Excitation Contribution (+/-): 0.2411 % / 1.0757 %
||T1||/||T2|| : 8.6568
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 | 6 | | -0.702432 |
| 3 2 | 1 1 | 4 | | 0.702432 |
+-----------------------------------------------------------------------------+
| 3 6 5 1 | 1 1 2 3 | 19 7 | (-) 742 | -0.023336 |
| 7 2 1 5 | 1 1 3 2 | 7 19 | (-) 970 | -0.023336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.198679
Printed all double excitations greater than 0.022950
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.180360
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.180360 32.119242
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -104.710493033118368
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.1192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8359 %
Double Excitation Contribution (+/-): 0.2301 % / 0.9339 %
||T1||/||T2|| : 9.2144
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 | 6 | | 0.702870 |
| 3 2 | 1 1 | 4 | | 0.702870 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 4 2 3 | 2 14 | (-) 443 | -0.022382 |
| 4 5 1 5 | 1 2 1 1 | 1 21 | (-) 505 | -0.022382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.198833
Printed all double excitations greater than 0.021578
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1907
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.014741
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8348274811 22.7168113374
2 0.9296949104 25.2982854050
3 1.0149907679 27.6193037542
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -105.056026015815632
@@ 5 2 -104.961158586518550
@@ 5 3 -104.875862729046275
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.7168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2201 %
Double Excitation Contribution : 4.7799 %
||T1||/||T2|| : 4.4633
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 30 | | -0.427026 |
| 5 1 | 1 3 | 13 | | 0.870294 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 3 | 9 12 | 383 | -0.098302 |
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.107803 |
| 5 5 1 5 | 1 3 2 2 | 7 28 | 925 | -0.046628 |
| 5 5 1 5 | 4 4 1 2 | 4 29 | 956 | -0.044874 |
| 1 5 5 5 | 2 2 1 2 | 26 27 | 910 | 0.052338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.195162
Printed all double excitations greater than 0.043726
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.2983 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8153 %
Double Excitation Contribution : 5.1847 %
||T1||/||T2|| : 4.2764
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 30 | | 0.880233 |
| 5 1 | 1 3 | 13 | | 0.409858 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 1 2 1 1 | 25 17 | 569 | 0.058044 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.047149 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | 600 | -0.045879 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | 662 | 0.058044 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | 693 | -0.045879 |
| 5 5 1 5 | 1 3 2 2 | 7 28 | 925 | 0.099648 |
| 7 5 3 5 | 2 3 1 2 | 23 28 | 941 | -0.055877 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.047149 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.194746
Printed all double excitations greater than 0.045540
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.6193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9736 %
Double Excitation Contribution : 5.0264 %
||T1||/||T2|| : 4.3469
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 2 | 31 | | 0.895474 |
| 6 2 | 1 1 | 19 | | 0.264960 |
| 7 3 | 1 1 | 22 | | 0.264960 |
+-----------------------------------------------------------------------------+
| 7 5 3 5 | 3 3 1 2 | 24 28 | 942 | -0.086266 |
| 2 6 5 5 | 2 2 2 2 | 20 17 | 1394 | 0.077920 |
| 3 7 5 5 | 2 2 2 2 | 20 17 | 1754 | 0.077920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.194909
Printed all double excitations greater than 0.044839
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.014991
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.834828 22.716814
2 0.929695 25.298288
3 1.014991 27.619305
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -104.875862700422829
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.7168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2201 %
Double Excitation Contribution : 4.7799 %
||T1||/||T2|| : 4.4633
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 30 | | -0.427027 |
| 5 1 | 1 3 | 13 | | 0.870294 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 3 | 9 12 | 383 | -0.098302 |
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.107803 |
| 5 5 1 5 | 1 3 2 2 | 7 28 | 925 | -0.046628 |
| 5 5 1 5 | 4 4 1 2 | 4 29 | 956 | -0.044874 |
| 1 5 5 5 | 2 2 1 2 | 26 27 | 910 | 0.052338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.195162
Printed all double excitations greater than 0.043726
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.2983 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8153 %
Double Excitation Contribution : 5.1847 %
||T1||/||T2|| : 4.2764
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 30 | | 0.880233 |
| 5 1 | 1 3 | 13 | | 0.409859 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 1 2 1 1 | 25 17 | 569 | 0.058044 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.047149 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | 600 | -0.045879 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | 662 | 0.058044 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | 693 | -0.045879 |
| 5 5 1 5 | 1 3 2 2 | 7 28 | 925 | 0.099648 |
| 7 5 3 5 | 2 3 1 2 | 23 28 | 941 | -0.055877 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.047149 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.194746
Printed all double excitations greater than 0.045540
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.6193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9736 %
Double Excitation Contribution : 5.0264 %
||T1||/||T2|| : 4.3469
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 2 | 31 | | 0.895474 |
| 6 2 | 1 1 | 19 | | 0.264960 |
| 7 3 | 1 1 | 22 | | 0.264960 |
+-----------------------------------------------------------------------------+
| 7 5 3 5 | 3 3 1 2 | 24 28 | 942 | -0.086266 |
| 2 6 5 5 | 2 2 2 2 | 20 17 | 1394 | 0.077920 |
| 3 7 5 5 | 2 2 2 2 | 20 17 | 1754 | 0.077920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.194909
Printed all double excitations greater than 0.044839
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.929695
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.834823 22.716699
2 0.929703 25.298510
Converged root to diff. -0.000008 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -104.961150340171841
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.7167 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2340 %
Double Excitation Contribution : 4.7660 %
||T1||/||T2|| : 4.4701
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 30 | | -0.427056 |
| 5 1 | 1 3 | 13 | | 0.870359 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 3 | 9 12 | 383 | -0.098125 |
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.107573 |
| 5 5 1 5 | 1 3 2 2 | 7 28 | 925 | -0.046648 |
| 5 5 1 5 | 4 4 1 2 | 4 29 | 956 | -0.044838 |
| 1 5 5 5 | 2 2 1 2 | 26 27 | 910 | 0.052311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.195176
Printed all double excitations greater than 0.043662
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.2985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8352 %
Double Excitation Contribution : 5.1648 %
||T1||/||T2|| : 4.2851
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 30 | | 0.880302 |
| 5 1 | 1 3 | 13 | | 0.409952 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 1 2 1 1 | 25 17 | 569 | 0.057892 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.047006 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | 600 | -0.045839 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | 662 | 0.057892 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | 693 | -0.045839 |
| 5 5 1 5 | 1 3 2 2 | 7 28 | 925 | 0.099425 |
| 7 5 3 5 | 2 3 1 2 | 23 28 | 941 | -0.055763 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.047006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.194767
Printed all double excitations greater than 0.045452
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.834823
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.834819 22.716579
Converged root to diff. 0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -105.056034549468194
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.7166 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2487 %
Double Excitation Contribution : 4.7513 %
||T1||/||T2|| : 4.4774
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 30 | | -0.427010 |
| 5 1 | 1 3 | 13 | | 0.870465 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 3 | 9 12 | 383 | -0.097939 |
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.107331 |
| 5 5 1 5 | 1 3 2 2 | 7 28 | 925 | -0.046660 |
| 5 5 1 5 | 4 4 1 2 | 4 29 | 956 | -0.044804 |
| 1 5 5 5 | 2 2 1 2 | 26 27 | 910 | 0.052281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.195191
Printed all double excitations greater than 0.043595
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3780
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.973528
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7562480880 20.5785572796
2 0.9171640407 24.9573030953
3 0.9746819824 26.5224459050
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -105.134605408957952
@@ 5 2 -104.973689456213066
@@ 5 3 -104.916171514546249
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.5786 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3952 %
Double Excitation Contribution (+/-): 0.1142 % / 0.4906 %
||T1||/||T2|| : 12.8198
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 30 | | -0.591583 |
| 5 1 | 1 3 | 13 | | 0.772047 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 3 | 9 12 | (-) 383 | 0.017985 |
| 5 1 1 1 | 4 2 2 3 | 10 12 | (-) 384 | 0.017442 |
| 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.015744 |
| 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | -0.015744 |
| 7 1 3 1 | 3 2 1 3 | 24 12 | (-) 398 | -0.017846 |
| 6 1 1 2 | 1 3 3 1 | 7 9 | (+) 1221 | -0.016144 |
| 7 1 1 3 | 2 3 2 1 | 5 10 | (+) 1599 | -0.016144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.199394
Printed all double excitations greater than 0.015554
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.9573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2713 %
Double Excitation Contribution (+/-): 0.3631 % / 1.3656 %
||T1||/||T2|| : 7.5397
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 30 | | 0.793472 |
| 5 1 | 1 3 | 13 | | 0.591118 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 3 | 9 12 | (-) 383 | 0.034094 |
| 7 1 3 1 | 3 2 1 3 | 24 12 | (-) 398 | -0.028033 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | 0.027911 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.028230 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.027911 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.028230 |
| 1 5 5 5 | 2 2 1 2 | 26 27 | (-) 910 | 0.035686 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.198264
Printed all double excitations greater than 0.026296
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.5224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8811 %
Double Excitation Contribution (+/-): 0.1896 % / 0.9293 %
||T1||/||T2|| : 9.4005
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 2 | 31 | | 0.841703 |
| 6 2 | 1 1 | 19 | | -0.333148 |
| 7 3 | 1 1 | 22 | | -0.333148 |
+-----------------------------------------------------------------------------+
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.021793 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.021793 |
| 2 6 5 5 | 2 2 2 2 | 20 17 | (-) 1394 | -0.023644 |
| 3 7 5 5 | 2 2 2 2 | 20 17 | (-) 1754 | -0.023644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.198878
Printed all double excitations greater than 0.021156
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.974682
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.756249 20.578586
2 0.917166 24.957361
3 0.974683 26.522476
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -104.916170420754526
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.5786 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3952 %
Double Excitation Contribution (+/-): 0.1142 % / 0.4906 %
||T1||/||T2|| : 12.8198
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 30 | | -0.591586 |
| 5 1 | 1 3 | 13 | | 0.772044 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 3 | 9 12 | (-) 383 | 0.017985 |
| 5 1 1 1 | 4 2 2 3 | 10 12 | (-) 384 | 0.017442 |
| 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.015744 |
| 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | -0.015744 |
| 7 1 3 1 | 3 2 1 3 | 24 12 | (-) 398 | -0.017846 |
| 6 1 1 2 | 1 3 3 1 | 7 9 | (+) 1221 | -0.016144 |
| 7 1 1 3 | 2 3 2 1 | 5 10 | (+) 1599 | -0.016144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.199394
Printed all double excitations greater than 0.015554
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.9574 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2713 %
Double Excitation Contribution (+/-): 0.3631 % / 1.3656 %
||T1||/||T2|| : 7.5397
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 30 | | 0.793470 |
| 5 1 | 1 3 | 13 | | 0.591121 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 3 | 9 12 | (-) 383 | 0.034094 |
| 7 1 3 1 | 3 2 1 3 | 24 12 | (-) 398 | -0.028033 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | 0.027911 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.028230 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.027911 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.028230 |
| 1 5 5 5 | 2 2 1 2 | 26 27 | (-) 910 | 0.035686 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.198264
Printed all double excitations greater than 0.026296
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.5225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8811 %
Double Excitation Contribution (+/-): 0.1896 % / 0.9293 %
||T1||/||T2|| : 9.4005
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 2 | 31 | | 0.841703 |
| 6 2 | 1 1 | 19 | | -0.333148 |
| 7 3 | 1 1 | 22 | | -0.333148 |
+-----------------------------------------------------------------------------+
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.021793 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.021793 |
| 2 6 5 5 | 2 2 2 2 | 20 17 | (-) 1394 | -0.023644 |
| 3 7 5 5 | 2 2 2 2 | 20 17 | (-) 1754 | -0.023644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.198878
Printed all double excitations greater than 0.021156
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.917166
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.756223 20.577881
2 0.917160 24.957185
Converged root to diff. 0.000006 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -104.973693806513168
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.5779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3962 %
Double Excitation Contribution (+/-): 0.1139 % / 0.4898 %
||T1||/||T2|| : 12.8307
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 30 | | -0.591557 |
| 5 1 | 1 3 | 13 | | 0.772080 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 3 | 9 12 | (-) 383 | 0.017952 |
| 5 1 1 1 | 4 2 2 3 | 10 12 | (-) 384 | 0.017423 |
| 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.015721 |
| 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | -0.015721 |
| 7 1 3 1 | 3 2 1 3 | 24 12 | (-) 398 | -0.017817 |
| 6 1 1 2 | 1 3 3 1 | 7 9 | (+) 1221 | -0.016119 |
| 7 1 1 3 | 2 3 2 1 | 5 10 | (+) 1599 | -0.016119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.199395
Printed all double excitations greater than 0.015540
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.9572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2756 %
Double Excitation Contribution (+/-): 0.3621 % / 1.3623 %
||T1||/||T2|| : 7.5492
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 30 | | 0.793481 |
| 5 1 | 1 3 | 13 | | 0.591141 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 3 | 9 12 | (-) 383 | 0.034045 |
| 7 1 3 1 | 3 2 1 3 | 24 12 | (-) 398 | -0.027978 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | 0.027865 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.028182 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.027865 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.028182 |
| 1 5 5 5 | 2 2 1 2 | 26 27 | (-) 910 | 0.035652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.198268
Printed all double excitations greater than 0.026263
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.756223
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.756162 20.576224
Converged root to diff. 0.000061 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -105.134691166031089
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.5762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3995 %
Double Excitation Contribution (+/-): 0.1132 % / 0.4873 %
||T1||/||T2|| : 12.8658
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 30 | | -0.591480 |
| 5 1 | 1 3 | 13 | | 0.772180 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 3 | 9 12 | (-) 383 | 0.017843 |
| 5 1 1 1 | 4 2 2 3 | 10 12 | (-) 384 | 0.017359 |
| 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.015650 |
| 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | -0.015650 |
| 7 1 3 1 | 3 2 1 3 | 24 12 | (-) 398 | -0.017708 |
| 6 1 1 2 | 1 3 3 1 | 7 9 | (+) 1221 | -0.016044 |
| 7 1 1 3 | 2 3 2 1 | 5 10 | (+) 1599 | -0.016044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.199399
Printed all double excitations greater than 0.015498
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1630
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.246366
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6861773957 18.6718367516
2 0.8074510137 21.9718597645
3 1.2456078865 33.8947147739
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -105.204676101186152
@@ 6 2 -105.083402483224162
@@ 6 3 -104.645245610445613
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.6718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8067 %
Double Excitation Contribution : 4.1933 %
||T1||/||T2|| : 4.7799
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.960775 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 5 3 1 | 18 11 | 358 | -0.045162 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.071682 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.049816 |
| 5 6 1 5 | 4 1 1 1 | 4 13 | 412 | -0.041461 |
| 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.060450 |
| 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.050453 |
| 2 1 5 1 | 1 5 1 2 | 17 10 | 809 | -0.062401 |
| 2 1 5 1 | 2 5 1 2 | 18 10 | 810 | -0.046835 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.195762
Printed all double excitations greater than 0.040955
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3177 %
Double Excitation Contribution : 3.6823 %
||T1||/||T2|| : 5.1144
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 19 | | 0.971865 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 1 5 2 1 | 7 11 | 347 | -0.041724 |
| 7 1 3 2 | 2 4 1 1 | 23 10 | 329 | 0.050259 |
| 5 4 1 3 | 3 1 2 1 | 9 12 | 383 | 0.051143 |
| 1 4 5 3 | 3 1 1 1 | 27 12 | 401 | -0.042129 |
| 5 6 1 5 | 1 2 1 2 | 1 17 | 545 | -0.071519 |
| 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | 0.041932 |
| 6 5 1 5 | 1 5 2 2 | 4 30 | 1196 | 0.042973 |
| 5 5 2 5 | 1 4 1 2 | 10 29 | 1182 | -0.054155 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.196283
Printed all double excitations greater than 0.038379
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.8947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9886 %
Double Excitation Contribution : 6.0114 %
||T1||/||T2|| : 3.9541
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 10 | | 0.962723 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.067903 |
| 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.072264 |
| 5 1 2 1 | 1 5 1 3 | 10 15 | 902 | -0.091283 |
| 5 1 2 1 | 6 5 1 3 | 15 15 | 907 | 0.055867 |
| 6 2 1 2 | 2 1 2 1 | 5 16 | 917 | 0.106831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.193895
Printed all double excitations greater than 0.049036
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.245608
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.686177 18.671818
2 0.807451 21.971854
3 1.245608 33.894707
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -104.645245879235034
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.6718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8067 %
Double Excitation Contribution : 4.1933 %
||T1||/||T2|| : 4.7799
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.960775 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 5 3 1 | 18 11 | 358 | -0.045162 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.071682 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.049816 |
| 5 6 1 5 | 4 1 1 1 | 4 13 | 412 | -0.041461 |
| 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.060450 |
| 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.050453 |
| 2 1 5 1 | 1 5 1 2 | 17 10 | 809 | -0.062401 |
| 2 1 5 1 | 2 5 1 2 | 18 10 | 810 | -0.046835 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.195762
Printed all double excitations greater than 0.040955
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3177 %
Double Excitation Contribution : 3.6823 %
||T1||/||T2|| : 5.1144
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 19 | | 0.971865 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 1 5 2 1 | 7 11 | 347 | -0.041724 |
| 7 1 3 2 | 2 4 1 1 | 23 10 | 329 | 0.050259 |
| 5 4 1 3 | 3 1 2 1 | 9 12 | 383 | 0.051143 |
| 1 4 5 3 | 3 1 1 1 | 27 12 | 401 | -0.042129 |
| 5 6 1 5 | 1 2 1 2 | 1 17 | 545 | -0.071519 |
| 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | 0.041932 |
| 6 5 1 5 | 1 5 2 2 | 4 30 | 1196 | 0.042973 |
| 5 5 2 5 | 1 4 1 2 | 10 29 | 1182 | -0.054155 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.196283
Printed all double excitations greater than 0.038379
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.8947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9886 %
Double Excitation Contribution : 6.0114 %
||T1||/||T2|| : 3.9541
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 10 | | 0.962723 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.067903 |
| 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.072264 |
| 5 1 2 1 | 1 5 1 3 | 10 15 | 902 | -0.091283 |
| 5 1 2 1 | 6 5 1 3 | 15 15 | 907 | 0.055867 |
| 6 2 1 2 | 2 1 2 1 | 5 16 | 917 | 0.106831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.193895
Printed all double excitations greater than 0.049036
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.807451
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.685967 18.666125
2 0.807417 21.970942
Converged root to diff. 0.000034 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -105.083436196402545
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.6661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8761 %
Double Excitation Contribution : 4.1239 %
||T1||/||T2|| : 4.8217
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.961122 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 5 3 1 | 18 11 | 358 | -0.045012 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.070942 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.049221 |
| 5 6 1 5 | 4 1 1 1 | 4 13 | 412 | -0.041309 |
| 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.059985 |
| 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.049587 |
| 2 1 5 1 | 1 5 1 2 | 17 10 | 809 | -0.061471 |
| 2 1 5 1 | 2 5 1 2 | 18 10 | 810 | -0.046314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.195833
Printed all double excitations greater than 0.040615
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3673 %
Double Excitation Contribution : 3.6327 %
||T1||/||T2|| : 5.1505
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 19 | | 0.972140 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 1 5 2 1 | 7 11 | 347 | -0.041587 |
| 7 1 3 2 | 2 4 1 1 | 23 10 | 329 | 0.049748 |
| 5 4 1 3 | 3 1 2 1 | 9 12 | 383 | 0.050577 |
| 1 4 5 3 | 3 1 1 1 | 27 12 | 401 | -0.041976 |
| 5 6 1 5 | 1 2 1 2 | 1 17 | 545 | -0.070860 |
| 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | 0.041571 |
| 6 5 1 5 | 1 5 2 2 | 4 30 | 1196 | 0.042549 |
| 5 5 2 5 | 1 4 1 2 | 10 29 | 1182 | -0.053645 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.196334
Printed all double excitations greater than 0.038119
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.685967
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.685922 18.664892
Converged root to diff. 0.000045 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -105.204931302951223
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.6649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8921 %
Double Excitation Contribution : 4.1079 %
||T1||/||T2|| : 4.8315
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.961208 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 5 3 1 | 18 11 | 358 | -0.044978 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.070773 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.049084 |
| 5 6 1 5 | 4 1 1 1 | 4 13 | 412 | -0.041272 |
| 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.059875 |
| 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.049399 |
| 2 1 5 1 | 1 5 1 2 | 17 10 | 809 | -0.061267 |
| 2 1 5 1 | 2 5 1 2 | 18 10 | 810 | -0.046191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.195849
Printed all double excitations greater than 0.040536
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3240
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.232471
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6300787436 17.1453147737
2 0.7970216825 21.6880632270
3 1.2323304018 33.5334160379
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -105.260774753356259
@@ 6 2 -105.093831814390313
@@ 6 3 -104.658523095088313
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.1453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0555 %
Double Excitation Contribution (+/-): 0.1923 % / 0.7522 %
||T1||/||T2|| : 10.2409
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.968327 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 5 3 1 | 18 11 | (-) 358 | -0.019955 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.026113 |
| 5 6 1 5 | 4 1 1 1 | 4 13 | (-) 412 | -0.021739 |
| 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.024735 |
| 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | -0.021540 |
| 2 1 5 1 | 1 5 1 2 | 17 10 | (-) 809 | 0.023736 |
| 2 1 5 1 | 2 5 1 2 | 18 10 | (-) 810 | 0.020019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.199053
Printed all double excitations greater than 0.019437
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.6881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0410 %
Double Excitation Contribution (+/-): 0.1551 % / 0.8039 %
||T1||/||T2|| : 10.1624
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 19 | | 0.981532 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 1 5 2 1 | 7 11 | (-) 347 | -0.020983 |
| 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.026153 |
| 5 4 1 3 | 3 1 2 1 | 9 12 | (-) 383 | 0.025909 |
| 1 4 5 3 | 3 1 1 1 | 27 12 | (-) 401 | -0.021161 |
| 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.023136 |
| 5 5 2 5 | 1 4 1 2 | 10 29 | (-) 1182 | 0.032350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.199039
Printed all double excitations greater than 0.019586
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.5334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3025 %
Double Excitation Contribution (+/-): 0.3253 % / 1.3722 %
||T1||/||T2|| : 7.6098
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 10 | | 0.979955 |
+-----------------------------------------------------------------------------+
| 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | 0.044159 |
| 5 1 2 1 | 1 5 1 3 | 10 15 | (+) 902 | -0.032679 |
| 5 1 2 1 | 1 5 1 3 | 10 15 | (-) 902 | 0.047724 |
| 5 1 2 1 | 6 5 1 3 | 15 15 | (-) 907 | -0.029574 |
| 6 2 1 2 | 2 1 2 1 | 5 16 | (-) 917 | -0.039565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198295
Printed all double excitations greater than 0.026058
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.232330
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.630079 17.145309
2 0.797022 21.688060
3 1.232330 33.533410
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -104.658523334459090
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.1453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0555 %
Double Excitation Contribution (+/-): 0.1923 % / 0.7522 %
||T1||/||T2|| : 10.2409
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.968327 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 5 3 1 | 18 11 | (-) 358 | -0.019955 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.026113 |
| 5 6 1 5 | 4 1 1 1 | 4 13 | (-) 412 | -0.021739 |
| 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.024735 |
| 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | -0.021540 |
| 2 1 5 1 | 1 5 1 2 | 17 10 | (-) 809 | 0.023736 |
| 2 1 5 1 | 2 5 1 2 | 18 10 | (-) 810 | 0.020019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.199053
Printed all double excitations greater than 0.019437
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.6881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0410 %
Double Excitation Contribution (+/-): 0.1551 % / 0.8039 %
||T1||/||T2|| : 10.1624
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 19 | | 0.981532 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 1 5 2 1 | 7 11 | (-) 347 | -0.020983 |
| 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.026153 |
| 5 4 1 3 | 3 1 2 1 | 9 12 | (-) 383 | 0.025909 |
| 1 4 5 3 | 3 1 1 1 | 27 12 | (-) 401 | -0.021161 |
| 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.023136 |
| 5 5 2 5 | 1 4 1 2 | 10 29 | (-) 1182 | 0.032350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.199039
Printed all double excitations greater than 0.019586
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.5334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3025 %
Double Excitation Contribution (+/-): 0.3253 % / 1.3722 %
||T1||/||T2|| : 7.6098
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 10 | | 0.979955 |
+-----------------------------------------------------------------------------+
| 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | 0.044159 |
| 5 1 2 1 | 1 5 1 3 | 10 15 | (+) 902 | -0.032679 |
| 5 1 2 1 | 1 5 1 3 | 10 15 | (-) 902 | 0.047724 |
| 5 1 2 1 | 6 5 1 3 | 15 15 | (-) 907 | -0.029574 |
| 6 2 1 2 | 2 1 2 1 | 5 16 | (-) 917 | -0.039565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198295
Printed all double excitations greater than 0.026058
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.797022
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.629889 17.140144
2 0.796977 21.686857
Converged root to diff. 0.000044 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -105.093876145627277
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.1401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0707 %
Double Excitation Contribution (+/-): 0.1890 % / 0.7404 %
||T1||/||T2|| : 10.3249
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.968459 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 5 3 1 | 18 11 | (-) 358 | -0.019895 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.025829 |
| 5 6 1 5 | 4 1 1 1 | 4 13 | (-) 412 | -0.021666 |
| 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.024542 |
| 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | -0.021167 |
| 2 1 5 1 | 1 5 1 2 | 17 10 | (-) 809 | 0.023401 |
| 2 1 5 1 | 2 5 1 2 | 18 10 | (-) 810 | 0.019800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.199068
Printed all double excitations greater than 0.019280
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.6869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0537 %
Double Excitation Contribution (+/-): 0.1529 % / 0.7934 %
||T1||/||T2|| : 10.2310
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 19 | | 0.981553 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 1 5 2 1 | 7 11 | (-) 347 | -0.020919 |
| 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.025901 |
| 5 4 1 3 | 3 1 2 1 | 9 12 | (-) 383 | 0.025638 |
| 1 4 5 3 | 3 1 1 1 | 27 12 | (-) 401 | -0.021088 |
| 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.022885 |
| 5 5 2 5 | 1 4 1 2 | 10 29 | (-) 1182 | 0.032082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.199051
Printed all double excitations greater than 0.019456
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.629889
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.629832 17.138600
Converged root to diff. 0.000057 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -105.261021505257773
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.1386 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0755 %
Double Excitation Contribution (+/-): 0.1879 % / 0.7367 %
||T1||/||T2|| : 10.3520
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.968500 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 5 3 1 | 18 11 | (-) 358 | -0.019875 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.025741 |
| 5 6 1 5 | 4 1 1 1 | 4 13 | (-) 412 | -0.021641 |
| 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.024483 |
| 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | -0.021051 |
| 2 1 5 1 | 1 5 1 2 | 17 10 | (-) 809 | 0.023297 |
| 2 1 5 1 | 2 5 1 2 | 18 10 | (-) 810 | 0.019730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.199073
Printed all double excitations greater than 0.019230
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1630
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.246366
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6861773957 18.6718367517
2 0.8074510137 21.9718597644
3 1.2456078865 33.8947147735
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -105.204676101179544
@@ 7 2 -105.083402483227516
@@ 7 3 -104.645245610458815
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.6718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8067 %
Double Excitation Contribution : 4.1933 %
||T1||/||T2|| : 4.7799
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.960775 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 4 3 1 | 18 11 | 358 | -0.041461 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.071682 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.049816 |
| 5 7 1 5 | 4 1 1 1 | 4 13 | 412 | -0.045162 |
| 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.060450 |
| 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.050453 |
| 3 1 5 1 | 1 5 1 2 | 17 10 | 989 | -0.062401 |
| 3 1 5 1 | 2 5 1 2 | 18 10 | 990 | -0.046835 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.195762
Printed all double excitations greater than 0.040955
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3177 %
Double Excitation Contribution : 3.6823 %
||T1||/||T2|| : 5.1144
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 19 | | 0.971865 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 1 4 2 1 | 7 11 | 347 | -0.042129 |
| 5 1 1 3 | 3 5 2 1 | 9 12 | 383 | 0.050259 |
| 7 1 3 3 | 2 3 1 1 | 23 10 | 329 | 0.051143 |
| 1 1 5 3 | 3 5 1 1 | 27 12 | 401 | -0.041724 |
| 5 7 1 5 | 1 2 1 2 | 1 17 | 545 | -0.071519 |
| 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | 0.041932 |
| 7 5 1 5 | 1 5 2 2 | 4 30 | 1376 | 0.042973 |
| 8 5 2 5 | 1 4 1 2 | 10 29 | 1362 | -0.054155 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.196283
Printed all double excitations greater than 0.038379
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.8947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9886 %
Double Excitation Contribution : 6.0114 %
||T1||/||T2|| : 3.9541
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 11 | | 0.962723 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.067903 |
| 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.072264 |
| 7 2 1 2 | 1 2 1 1 | 1 17 | 1113 | -0.091283 |
| 7 2 1 2 | 2 2 3 1 | 8 17 | 1120 | 0.055867 |
| 5 2 3 2 | 6 2 1 1 | 16 17 | 1128 | 0.106831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.193895
Printed all double excitations greater than 0.049036
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.245608
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.686177 18.671818
2 0.807451 21.971854
3 1.245608 33.894707
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -104.645245879248137
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.6718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8067 %
Double Excitation Contribution : 4.1933 %
||T1||/||T2|| : 4.7799
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.960775 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 4 3 1 | 18 11 | 358 | -0.041461 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.071682 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.049816 |
| 5 7 1 5 | 4 1 1 1 | 4 13 | 412 | -0.045162 |
| 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.060450 |
| 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.050453 |
| 3 1 5 1 | 1 5 1 2 | 17 10 | 989 | -0.062401 |
| 3 1 5 1 | 2 5 1 2 | 18 10 | 990 | -0.046835 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.195762
Printed all double excitations greater than 0.040955
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3177 %
Double Excitation Contribution : 3.6823 %
||T1||/||T2|| : 5.1144
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 19 | | 0.971865 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 1 4 2 1 | 7 11 | 347 | -0.042129 |
| 5 1 1 3 | 3 5 2 1 | 9 12 | 383 | 0.050259 |
| 7 1 3 3 | 2 3 1 1 | 23 10 | 329 | 0.051143 |
| 1 1 5 3 | 3 5 1 1 | 27 12 | 401 | -0.041724 |
| 5 7 1 5 | 1 2 1 2 | 1 17 | 545 | -0.071519 |
| 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | 0.041932 |
| 7 5 1 5 | 1 5 2 2 | 4 30 | 1376 | 0.042973 |
| 8 5 2 5 | 1 4 1 2 | 10 29 | 1362 | -0.054155 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.196283
Printed all double excitations greater than 0.038379
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.8947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9886 %
Double Excitation Contribution : 6.0114 %
||T1||/||T2|| : 3.9541
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 11 | | 0.962723 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.067903 |
| 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.072264 |
| 7 2 1 2 | 1 2 1 1 | 1 17 | 1113 | -0.091283 |
| 7 2 1 2 | 2 2 3 1 | 8 17 | 1120 | 0.055867 |
| 5 2 3 2 | 6 2 1 1 | 16 17 | 1128 | 0.106831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.193895
Printed all double excitations greater than 0.049036
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.807451
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.685967 18.666125
2 0.807417 21.970942
Converged root to diff. 0.000034 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -105.083436196404364
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.6661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8761 %
Double Excitation Contribution : 4.1239 %
||T1||/||T2|| : 4.8217
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.961122 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 4 3 1 | 18 11 | 358 | -0.041309 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.070942 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.049221 |
| 5 7 1 5 | 4 1 1 1 | 4 13 | 412 | -0.045012 |
| 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.059985 |
| 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.049587 |
| 3 1 5 1 | 1 5 1 2 | 17 10 | 989 | -0.061471 |
| 3 1 5 1 | 2 5 1 2 | 18 10 | 990 | -0.046314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.195833
Printed all double excitations greater than 0.040615
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3673 %
Double Excitation Contribution : 3.6327 %
||T1||/||T2|| : 5.1505
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 19 | | 0.972140 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 1 4 2 1 | 7 11 | 347 | -0.041976 |
| 5 1 1 3 | 3 5 2 1 | 9 12 | 383 | 0.049748 |
| 7 1 3 3 | 2 3 1 1 | 23 10 | 329 | 0.050577 |
| 1 1 5 3 | 3 5 1 1 | 27 12 | 401 | -0.041587 |
| 5 7 1 5 | 1 2 1 2 | 1 17 | 545 | -0.070860 |
| 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | 0.041571 |
| 7 5 1 5 | 1 5 2 2 | 4 30 | 1376 | 0.042549 |
| 8 5 2 5 | 1 4 1 2 | 10 29 | 1362 | -0.053645 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.196334
Printed all double excitations greater than 0.038119
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.685967
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.685922 18.664892
Converged root to diff. 0.000045 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -105.204931302944914
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.6649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8921 %
Double Excitation Contribution : 4.1079 %
||T1||/||T2|| : 4.8315
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.961208 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 4 3 1 | 18 11 | 358 | -0.041272 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.070773 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.049084 |
| 5 7 1 5 | 4 1 1 1 | 4 13 | 412 | -0.044978 |
| 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.059875 |
| 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.049399 |
| 3 1 5 1 | 1 5 1 2 | 17 10 | 989 | -0.061267 |
| 3 1 5 1 | 2 5 1 2 | 18 10 | 990 | -0.046191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.195849
Printed all double excitations greater than 0.040536
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3240
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.232471
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6300787436 17.1453147737
2 0.7970216825 21.6880632271
3 1.2323304018 33.5334160378
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -105.260774753357154
@@ 7 2 -105.093831814389361
@@ 7 3 -104.658523095091994
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.1453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0555 %
Double Excitation Contribution (+/-): 0.1923 % / 0.7522 %
||T1||/||T2|| : 10.2409
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.968327 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 4 3 1 | 18 11 | (-) 358 | -0.021739 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.026113 |
| 5 7 1 5 | 4 1 1 1 | 4 13 | (-) 412 | -0.019955 |
| 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.024735 |
| 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | -0.021540 |
| 3 1 5 1 | 1 5 1 2 | 17 10 | (-) 989 | 0.023736 |
| 3 1 5 1 | 2 5 1 2 | 18 10 | (-) 990 | 0.020019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.199053
Printed all double excitations greater than 0.019437
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.6881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0410 %
Double Excitation Contribution (+/-): 0.1551 % / 0.8039 %
||T1||/||T2|| : 10.1624
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 19 | | 0.981532 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 1 4 2 1 | 7 11 | (-) 347 | -0.021161 |
| 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.026153 |
| 7 1 3 3 | 2 3 1 1 | 23 10 | (-) 329 | 0.025909 |
| 1 1 5 3 | 3 5 1 1 | 27 12 | (-) 401 | -0.020983 |
| 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.023136 |
| 8 5 2 5 | 1 4 1 2 | 10 29 | (-) 1362 | 0.032350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.199039
Printed all double excitations greater than 0.019586
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.5334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3025 %
Double Excitation Contribution (+/-): 0.3253 % / 1.3722 %
||T1||/||T2|| : 7.6098
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 11 | | 0.979955 |
+-----------------------------------------------------------------------------+
| 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | 0.044159 |
| 7 2 1 2 | 1 2 1 1 | 1 17 | (+) 1113 | -0.032679 |
| 7 2 1 2 | 1 2 1 1 | 1 17 | (-) 1113 | 0.047724 |
| 7 2 1 2 | 2 2 3 1 | 8 17 | (-) 1120 | -0.029574 |
| 5 2 3 2 | 6 2 1 1 | 16 17 | (-) 1128 | -0.039565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198295
Printed all double excitations greater than 0.026058
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.232330
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.630079 17.145309
2 0.797022 21.688060
3 1.232330 33.533410
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -104.658523334462743
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.1453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0555 %
Double Excitation Contribution (+/-): 0.1923 % / 0.7522 %
||T1||/||T2|| : 10.2409
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.968327 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 4 3 1 | 18 11 | (-) 358 | -0.021739 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.026113 |
| 5 7 1 5 | 4 1 1 1 | 4 13 | (-) 412 | -0.019955 |
| 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.024735 |
| 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | -0.021540 |
| 3 1 5 1 | 1 5 1 2 | 17 10 | (-) 989 | 0.023736 |
| 3 1 5 1 | 2 5 1 2 | 18 10 | (-) 990 | 0.020019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.199053
Printed all double excitations greater than 0.019437
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.6881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0410 %
Double Excitation Contribution (+/-): 0.1551 % / 0.8039 %
||T1||/||T2|| : 10.1624
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 19 | | 0.981532 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 1 4 2 1 | 7 11 | (-) 347 | -0.021161 |
| 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.026153 |
| 7 1 3 3 | 2 3 1 1 | 23 10 | (-) 329 | 0.025909 |
| 1 1 5 3 | 3 5 1 1 | 27 12 | (-) 401 | -0.020983 |
| 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.023136 |
| 8 5 2 5 | 1 4 1 2 | 10 29 | (-) 1362 | 0.032350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.199039
Printed all double excitations greater than 0.019586
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.5334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3025 %
Double Excitation Contribution (+/-): 0.3253 % / 1.3722 %
||T1||/||T2|| : 7.6098
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 11 | | 0.979955 |
+-----------------------------------------------------------------------------+
| 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | 0.044159 |
| 7 2 1 2 | 1 2 1 1 | 1 17 | (+) 1113 | -0.032679 |
| 7 2 1 2 | 1 2 1 1 | 1 17 | (-) 1113 | 0.047724 |
| 7 2 1 2 | 2 2 3 1 | 8 17 | (-) 1120 | -0.029574 |
| 5 2 3 2 | 6 2 1 1 | 16 17 | (-) 1128 | -0.039565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198295
Printed all double excitations greater than 0.026058
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.797022
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.629889 17.140144
2 0.796977 21.686857
Converged root to diff. 0.000044 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -105.093876145625600
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.1401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0707 %
Double Excitation Contribution (+/-): 0.1890 % / 0.7404 %
||T1||/||T2|| : 10.3249
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.968459 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 4 3 1 | 18 11 | (-) 358 | -0.021666 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.025829 |
| 5 7 1 5 | 4 1 1 1 | 4 13 | (-) 412 | -0.019895 |
| 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.024542 |
| 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | -0.021167 |
| 3 1 5 1 | 1 5 1 2 | 17 10 | (-) 989 | 0.023401 |
| 3 1 5 1 | 2 5 1 2 | 18 10 | (-) 990 | 0.019800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.199068
Printed all double excitations greater than 0.019280
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.6869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0537 %
Double Excitation Contribution (+/-): 0.1529 % / 0.7934 %
||T1||/||T2|| : 10.2310
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 19 | | 0.981553 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 1 4 2 1 | 7 11 | (-) 347 | -0.021088 |
| 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.025901 |
| 7 1 3 3 | 2 3 1 1 | 23 10 | (-) 329 | 0.025638 |
| 1 1 5 3 | 3 5 1 1 | 27 12 | (-) 401 | -0.020919 |
| 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.022885 |
| 8 5 2 5 | 1 4 1 2 | 10 29 | (-) 1362 | 0.032082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.199051
Printed all double excitations greater than 0.019456
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.629889
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.629832 17.138600
Converged root to diff. 0.000057 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -105.261021505259777
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.1386 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0755 %
Double Excitation Contribution (+/-): 0.1879 % / 0.7367 %
||T1||/||T2|| : 10.3520
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.968500 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 4 3 1 | 18 11 | (-) 358 | -0.021641 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.025741 |
| 5 7 1 5 | 4 1 1 1 | 4 13 | (-) 412 | -0.019875 |
| 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.024483 |
| 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | -0.021051 |
| 3 1 5 1 | 1 5 1 2 | 17 10 | (-) 989 | 0.023297 |
| 3 1 5 1 | 2 5 1 2 | 18 10 | (-) 990 | 0.019730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.199073
Printed all double excitations greater than 0.019230
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1378
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.449233
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0465847451 28.4790196083
2 1.0497809909 28.5659938786
3 1.3731318469 37.3648182582
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -104.844268751780703
@@ 8 2 -104.841072506061522
@@ 8 3 -104.517721649975741
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.4790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3799 %
Double Excitation Contribution : 4.6201 %
||T1||/||T2|| : 4.5436
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.682828 |
| 7 2 | 1 1 | 4 | | 0.682828 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.079922 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.079922 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | -0.044080 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.044080 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.195325
Printed all double excitations greater than 0.042989
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.5660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0496 %
Double Excitation Contribution : 2.9504 %
||T1||/||T2|| : 5.7353
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.687034 |
| 7 2 | 1 1 | 4 | | -0.687034 |
+-----------------------------------------------------------------------------+
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.043772 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.038815 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.036844 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.036844 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.043772 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.038815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.197028
Printed all double excitations greater than 0.034353
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.3648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0208 %
Double Excitation Contribution : 99.9792 %
||T1||/||T2|| : 0.0144
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.010154 |
| 7 2 | 1 1 | 4 | | -0.010154 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 4 2 1 3 | 13 6 | 419 | 0.383369 |
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.341820 |
| 2 7 5 5 | 2 2 2 2 | 20 17 | 646 | 0.456740 |
| 5 2 3 1 | 3 2 1 3 | 13 6 | 779 | -0.383369 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | -0.341820 |
| 3 6 5 5 | 2 2 2 2 | 20 17 | 1006 | -0.456740 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.002883
Printed all double excitations greater than 0.199979
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.373132
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.046593 28.479233
2 1.049742 28.564921
3 1.374835 37.411157
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.374835
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.046593 28.479246
2 1.049743 28.564963
3 1.374801 37.410231
Converged root to diff. 0.000034 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -104.516052778530550
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.4792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4053 %
Double Excitation Contribution : 4.5947 %
||T1||/||T2|| : 4.5568
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.682920 |
| 7 2 | 1 1 | 4 | | 0.682920 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.079486 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.079486 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | -0.043920 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.043920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.195351
Printed all double excitations greater than 0.042871
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.5650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0599 %
Double Excitation Contribution : 2.9401 %
||T1||/||T2|| : 5.7457
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.687076 |
| 7 2 | 1 1 | 4 | | -0.687076 |
+-----------------------------------------------------------------------------+
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.043613 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.038673 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.036747 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.036747 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.043613 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.038673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.197038
Printed all double excitations greater than 0.034293
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.4102 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0201 %
Double Excitation Contribution : 99.9799 %
||T1||/||T2|| : 0.0142
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.009997 |
| 7 2 | 1 1 | 4 | | -0.009997 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 4 2 1 3 | 13 6 | 419 | 0.383838 |
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.339420 |
| 2 7 5 5 | 2 2 2 2 | 20 17 | 646 | 0.458022 |
| 5 2 3 1 | 3 2 1 3 | 13 6 | 779 | -0.383838 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | -0.339420 |
| 3 6 5 5 | 2 2 2 2 | 20 17 | 1006 | -0.458022 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.002838
Printed all double excitations greater than 0.199980
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.049743
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.046628 28.480188
2 1.049612 28.561398
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.049612
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.046628 28.480188
2 1.049612 28.561396
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -104.841241476321358
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.4802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4982 %
Double Excitation Contribution : 4.5018 %
||T1||/||T2|| : 4.6058
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.683263 |
| 7 2 | 1 1 | 4 | | 0.683263 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.077893 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.077893 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | -0.043333 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.043333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.195446
Printed all double excitations greater than 0.042435
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.5614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0993 %
Double Excitation Contribution : 2.9007 %
||T1||/||T2|| : 5.7858
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.687221 |
| 7 2 | 1 1 | 4 | | -0.687221 |
+-----------------------------------------------------------------------------+
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.043006 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.038125 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.036388 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.036388 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.043006 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.038125 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.197078
Printed all double excitations greater than 0.034063
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.046628
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.046627 28.480171
Converged root to diff. 0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -104.844226435085119
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.4802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4982 %
Double Excitation Contribution : 4.5018 %
||T1||/||T2|| : 4.6058
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.683263 |
| 7 2 | 1 1 | 4 | | 0.683263 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.077893 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.077893 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | -0.043333 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.043333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.195446
Printed all double excitations greater than 0.042435
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2745
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.335246
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0205910670 27.7716956467
2 1.0427369915 28.3743169054
3 1.2596203876 34.2760143267
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -104.870262429875751
@@ 8 2 -104.848116505430127
@@ 8 3 -104.631233109285205
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.7717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1582 %
Double Excitation Contribution (+/-): 0.1933 % / 0.6486 %
||T1||/||T2|| : 10.8529
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.689181 |
| 7 2 | 1 1 | 4 | | 0.689181 |
+-----------------------------------------------------------------------------+
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | 0.021330 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | -0.018832 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | 0.021330 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | -0.018832 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.199156
Printed all double excitations greater than 0.018350
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.3743 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5331 %
Double Excitation Contribution (+/-): 0.2527 % / 1.2142 %
||T1||/||T2|| : 8.1959
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | -0.691639 |
| 7 2 | 1 1 | 4 | | 0.691639 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.043310 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.043310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.198528
Printed all double excitations greater than 0.024223
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.2760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8447 %
Double Excitation Contribution (+/-): 0.5977 % / 97.5576 %
||T1||/||T2|| : 0.1371
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 11 | | 0.114827 |
| 8 1 | 1 3 | 3 | | -0.072235 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.664205 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.664205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9491
Printed all single excitations greater than 0.027164
Printed all double excitations greater than 0.198147
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.259620
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.020547 27.770486
2 1.042755 28.374812
3 1.261204 34.319095
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.261204
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.020549 27.770547
2 1.042757 28.374862
3 1.261172 34.318232
Converged root to diff. 0.000032 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -104.629681622451983
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.7705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1610 %
Double Excitation Contribution (+/-): 0.1924 % / 0.6466 %
||T1||/||T2|| : 10.8712
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.689200 |
| 7 2 | 1 1 | 4 | | 0.689200 |
+-----------------------------------------------------------------------------+
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | 0.021272 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | -0.018786 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | 0.021272 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | -0.018786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.199159
Printed all double excitations greater than 0.018320
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.3749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5414 %
Double Excitation Contribution (+/-): 0.2513 % / 1.2073 %
||T1||/||T2|| : 8.2194
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | -0.691673 |
| 7 2 | 1 1 | 4 | | 0.691673 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.043078 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.043078 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.198536
Printed all double excitations greater than 0.024155
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.3182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8579 %
Double Excitation Contribution (+/-): 0.5968 % / 97.5453 %
||T1||/||T2|| : 0.1376
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 11 | | 0.115334 |
| 8 1 | 1 3 | 3 | | -0.072349 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.663981 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.663981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9488
Printed all single excitations greater than 0.027261
Printed all double excitations greater than 0.198133
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.042757
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.020433 27.767395
2 1.042804 28.376149
Converged root to diff. -0.000047 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -104.848049159138213
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.7674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1691 %
Double Excitation Contribution (+/-): 0.1900 % / 0.6409 %
||T1||/||T2|| : 10.9251
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.689237 |
| 7 2 | 1 1 | 4 | | 0.689237 |
+-----------------------------------------------------------------------------+
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | 0.021081 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | -0.018615 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | 0.021081 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | -0.018615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.199167
Printed all double excitations greater than 0.018230
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.3761 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5630 %
Double Excitation Contribution (+/-): 0.2478 % / 1.1892 %
||T1||/||T2|| : 8.2818
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | -0.691755 |
| 7 2 | 1 1 | 4 | | 0.691755 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.042451 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.042451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.198558
Printed all double excitations greater than 0.023975
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.020433
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.020426 27.767211
Converged root to diff. 0.000007 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -104.870427247477636
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.7672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1699 %
Double Excitation Contribution (+/-): 0.1898 % / 0.6403 %
||T1||/||T2|| : 10.9300
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.689239 |
| 7 2 | 1 1 | 4 | | 0.689239 |
+-----------------------------------------------------------------------------+
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | 0.021066 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | -0.018601 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | 0.021066 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | -0.018601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.199168
Printed all double excitations greater than 0.018222
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -105.6634351912
Total MP2 energy: -105.8717130654
Total CC2 energy: -105.8723745595
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.8564735 | 23.30583 | 187974.206 | 97.64 |
| ^1Ag | 2 | 0.9581036 | 26.07133 | 210279.441 | 97.06 |
| ^1Ag | 3 | 1.0731117 | 29.20086 | 235520.797 | 97.34 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.7441811 | 20.25020 | 163328.875 | 99.65 |
| ^3Ag | 2 | 0.9278819 | 25.24895 | 203646.528 | 98.83 |
| ^3Ag | 3 | 1.0012192 | 27.24456 | 219742.207 | 99.17 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.7081408 | 19.26949 | 155418.944 | 97.72 |
| ^1B3u | 2 | 0.8427318 | 22.93190 | 184958.252 | 97.56 |
| ^1B3u | 3 | 1.3198018 | 35.91363 | 289663.006 | 97.26 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.6055861 | 16.47884 | 132910.777 | 99.50 |
| ^3B3u | 2 | 0.8172073 | 22.23734 | 179356.278 | 99.28 |
| ^3B3u | 3 | 1.3039277 | 35.48168 | 286179.038 | 99.21 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.7081408 | 19.26949 | 155418.944 | 97.72 |
| ^1B2u | 2 | 0.8427318 | 22.93190 | 184958.252 | 97.56 |
| ^1B2u | 3 | 1.3198018 | 35.91363 | 289663.006 | 97.26 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.6055861 | 16.47884 | 132910.777 | 99.50 |
| ^3B2u | 2 | 0.8172073 | 22.23734 | 179356.278 | 99.28 |
| ^3B2u | 3 | 1.3039277 | 35.48168 | 286179.038 | 99.21 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.2087876 | 32.89279 | 265298.220 | 97.92 |
| ^1B1g | 2 | 1.2159451 | 33.08755 | 266869.092 | 98.00 |
| ^1B1g | 3 | 1.7512027 | 47.65265 | 384344.558 | 97.74 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.1905976 | 32.39781 | 261305.969 | 99.40 |
| ^3B1g | 2 | 1.2177272 | 33.13604 | 267260.234 | 99.34 |
| ^3B1g | 3 | 1.7370368 | 47.26718 | 381235.516 | 99.47 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.8411637 | 22.88923 | 184614.084 | 97.30 |
| ^1B1u | 2 | 0.9312744 | 25.34127 | 204391.111 | 96.87 |
| ^1B1u | 3 | 1.0217241 | 27.80253 | 224242.526 | 97.43 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.7567834 | 20.59312 | 166094.748 | 99.63 |
| ^3B1u | 2 | 0.9183658 | 24.99000 | 201557.990 | 98.81 |
| ^3B1u | 3 | 0.9790747 | 26.64198 | 214882.057 | 99.34 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.6888416 | 18.74433 | 151183.265 | 97.47 |
| ^1B2g | 2 | 0.8116123 | 22.08510 | 178128.319 | 97.93 |
| ^1B2g | 3 | 1.2547932 | 34.14466 | 275395.282 | 96.88 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.6311597 | 17.17473 | 138523.531 | 99.37 |
| ^3B2g | 2 | 0.8004875 | 21.78237 | 175686.687 | 99.42 |
| ^3B2g | 3 | 1.2393395 | 33.72414 | 272003.580 | 99.03 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.6888416 | 18.74433 | 151183.265 | 97.47 |
| ^1B3g | 2 | 0.8116123 | 22.08510 | 178128.319 | 97.93 |
| ^1B3g | 3 | 1.2547932 | 34.14466 | 275395.282 | 96.88 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.6311597 | 17.17473 | 138523.531 | 99.37 |
| ^3B3g | 2 | 0.8004875 | 21.78237 | 175686.687 | 99.42 |
| ^3B3g | 3 | 1.2393395 | 33.72414 | 272003.580 | 99.03 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 1.0522684 | 28.63368 | 230946.209 | 98.11 |
| ^1Au | 2 | 1.0540572 | 28.68235 | 231338.804 | 97.81 |
| ^1Au | 3 | 1.7498411 | 47.61560 | 384045.728 | 97.82 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 1.0221131 | 27.81311 | 224327.894 | 99.43 |
| ^3Au | 2 | 1.0515184 | 28.61327 | 230781.614 | 99.28 |
| ^3Au | 3 | 1.7106663 | 46.54960 | 375447.843 | 99.43 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -105.0159010503
2 ^1Ag -104.9142709215
3 ^1Ag -104.7992628372
1 ^3Ag -105.1281934435
2 ^3Ag -104.9444926971
3 ^3Ag -104.8711553864
1 ^1B3u -105.1642337386
2 ^1B3u -105.0296427468
3 ^1B3u -104.5525727829
1 ^3B3u -105.2667884973
2 ^3B3u -105.0551672214
3 ^3B3u -104.5684469081
1 ^1B2u -105.1642337386
2 ^1B2u -105.0296427468
3 ^1B2u -104.5525727830
1 ^3B2u -105.2667884971
2 ^3B2u -105.0551672214
3 ^3B2u -104.5684469082
1 ^1B1g -104.6635869147
2 ^1B1g -104.6564294976
3 ^1B1g -104.1211718862
1 ^3B1g -104.6817769516
2 ^3B1g -104.6546473203
3 ^3B1g -104.1353377220
1 ^1B1u -105.0312108941
2 ^1B1u -104.9411001279
3 ^1B1u -104.8506504217
1 ^3B1u -105.1155911964
2 ^3B1u -104.9540087776
3 ^3B1u -104.8932998580
1 ^1B2g -105.1835329144
2 ^1B2g -105.0607622104
3 ^1B2g -104.6175813156
1 ^3B2g -105.2412149047
2 ^3B2g -105.0718871058
3 ^3B2g -104.6330350468
1 ^1B3g -105.1835329143
2 ^1B3g -105.0607622104
3 ^1B3g -104.6175813158
1 ^3B3g -105.2412149046
2 ^3B3g -105.0718871058
3 ^3B3g -104.6330350469
1 ^1Au -104.8201061951
2 ^1Au -104.8183174038
3 ^1Au -104.1225334537
1 ^3Au -104.8502614584
2 ^3Au -104.8208561454
3 ^3Au -104.1617082996
Total SCF energy: -105.6634351912
Total RSTAR energy: -105.8723745595
Total CCSD energy: -105.8871427937
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.8512317 | 23.16319 | 186823.752 | 96.46 |
| ^1Ag | 2 | 0.9524945 | 25.91869 | 209048.376 | 95.91 |
| ^1Ag | 3 | 1.0639930 | 28.95272 | 233519.465 | 96.05 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.7429035 | 20.21543 | 163048.476 | 99.49 |
| ^3Ag | 2 | 0.9254326 | 25.18230 | 203108.984 | 98.58 |
| ^3Ag | 3 | 0.9939552 | 27.04690 | 218147.940 | 98.78 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.7037970 | 19.15129 | 154465.575 | 96.53 |
| ^1B3u | 2 | 0.8344064 | 22.70535 | 183131.046 | 96.28 |
| ^1B3u | 3 | 1.3086875 | 35.61120 | 287223.709 | 94.95 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.6040384 | 16.43672 | 132571.109 | 99.31 |
| ^3B3u | 2 | 0.8098924 | 22.03829 | 177750.842 | 98.97 |
| ^3B3u | 3 | 1.2946565 | 35.22940 | 284144.253 | 98.71 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.7037970 | 19.15129 | 154465.575 | 96.53 |
| ^1B2u | 2 | 0.8344064 | 22.70535 | 183131.046 | 96.28 |
| ^1B2u | 3 | 1.3086875 | 35.61120 | 287223.709 | 94.95 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.6040384 | 16.43672 | 132571.109 | 99.31 |
| ^3B2u | 2 | 0.8098924 | 22.03829 | 177750.842 | 98.97 |
| ^3B2u | 3 | 1.2946565 | 35.22940 | 284144.253 | 98.71 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.1984485 | 32.61144 | 263029.051 | 96.59 |
| ^1B1g | 2 | 1.2039156 | 32.76021 | 264228.924 | 96.45 |
| ^1B1g | 3 | 1.3406734 | 36.48158 | 294243.802 | 0.60 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.1802132 | 32.11523 | 259026.852 | 99.02 |
| ^3B1g | 2 | 1.2058178 | 32.81197 | 264646.409 | 98.91 |
| ^3B1g | 3 | 1.3127214 | 35.72097 | 288109.040 | 0.03 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.8345933 | 22.71044 | 183172.064 | 95.76 |
| ^1B1u | 2 | 0.9291696 | 25.28399 | 203929.150 | 95.64 |
| ^1B1u | 3 | 1.0147409 | 27.61251 | 222709.893 | 95.70 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.7547941 | 20.53899 | 165658.153 | 99.47 |
| ^3B1u | 2 | 0.9161100 | 24.92862 | 201062.903 | 98.56 |
| ^3B1u | 3 | 0.9735284 | 26.49105 | 213664.776 | 99.03 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.6845103 | 18.62647 | 150232.649 | 96.37 |
| ^1B2g | 2 | 0.8064887 | 21.94567 | 177003.803 | 96.75 |
| ^1B2g | 3 | 1.2463664 | 33.91536 | 273545.807 | 95.14 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.6284575 | 17.10120 | 137930.488 | 99.18 |
| ^3B2g | 2 | 0.7960086 | 21.66050 | 174703.691 | 99.15 |
| ^3B2g | 3 | 1.2324714 | 33.53725 | 270496.209 | 98.64 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.6845103 | 18.62647 | 150232.649 | 96.37 |
| ^1B3g | 2 | 0.8064887 | 21.94567 | 177003.803 | 96.75 |
| ^1B3g | 3 | 1.2463664 | 33.91536 | 273545.807 | 95.14 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.6284575 | 17.10120 | 137930.488 | 99.18 |
| ^3B3g | 2 | 0.7960086 | 21.66050 | 174703.691 | 99.15 |
| ^3B3g | 3 | 1.2324714 | 33.53725 | 270496.209 | 98.64 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 1.0468062 | 28.48504 | 229747.395 | 96.29 |
| ^1Au | 2 | 1.0487680 | 28.53843 | 230177.964 | 97.47 |
| ^1Au | 3 | 1.4492326 | 39.43563 | 318069.795 | 0.01 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 1.0190051 | 27.72854 | 223645.767 | 99.28 |
| ^3Au | 2 | 1.0433266 | 28.39036 | 228983.724 | 98.84 |
| ^3Au | 3 | 1.3352459 | 36.33389 | 293052.598 | 2.65 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -105.0359111370
2 ^1Ag -104.9346482990
3 ^1Ag -104.8231498143
1 ^3Ag -105.1442392687
2 ^3Ag -104.9617101603
3 ^3Ag -104.8931876359
1 ^1B3u -105.1833458427
2 ^1B3u -105.0527363456
3 ^1B3u -104.5784552724
1 ^3B3u -105.2831043722
2 ^3B3u -105.0772503580
3 ^3B3u -104.5924863032
1 ^1B2u -105.1833458427
2 ^1B2u -105.0527363456
3 ^1B2u -104.5784552724
1 ^3B2u -105.2831043722
2 ^3B2u -105.0772503579
3 ^3B2u -104.5924863032
1 ^1B1g -104.6886942454
2 ^1B1g -104.6832272222
3 ^1B1g -104.5464693724
1 ^3B1g -104.7069296045
2 ^3B1g -104.6813250194
3 ^3B1g -104.5744214066
1 ^1B1u -105.0525494548
2 ^1B1u -104.9579732112
3 ^1B1u -104.8724018461
1 ^3B1u -105.1323487051
2 ^3B1u -104.9710327906
3 ^3B1u -104.9136144342
1 ^1B2g -105.2026324748
2 ^1B2g -105.0806541170
3 ^1B2g -104.6407763779
1 ^3B2g -105.2586852442
2 ^3B2g -105.0911341999
3 ^3B2g -104.6546713695
1 ^1B3g -105.2026324748
2 ^1B3g -105.0806541170
3 ^1B3g -104.6407763779
1 ^3B3g -105.2586852443
2 ^3B3g -105.0911341999
3 ^3B3g -104.6546713695
1 ^1Au -104.8403366282
2 ^1Au -104.8383748108
3 ^1Au -104.4379101613
1 ^3Au -104.8681376924
2 ^3Au -104.8438161691
3 ^3Au -104.5518968993
Total SCF energy: -105.6634351912
Total RSTAR energy: -105.8871427937
Total CC3 energy: -105.8908534969
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.8520567 | 23.18564 | 187004.827 | 96.01 |
| ^1Ag | 2 | 0.9529436 | 25.93091 | 209146.945 | 95.21 |
| ^1Ag | 3 | 1.0641257 | 28.95633 | 233548.594 | 95.31 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.7444057 | 20.25631 | 163378.164 | 99.43 |
| ^3Ag | 2 | 0.9263052 | 25.20605 | 203300.490 | 98.30 |
| ^3Ag | 3 | 0.9949000 | 27.07261 | 218355.312 | 98.55 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.7047281 | 19.17663 | 154669.946 | 96.13 |
| ^1B3u | 2 | 0.8355870 | 22.73748 | 183390.156 | 95.78 |
| ^1B3u | 3 | 1.3074268 | 35.57689 | 286947.021 | 93.47 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.6053799 | 16.47322 | 132865.522 | 99.25 |
| ^3B3u | 2 | 0.8111608 | 22.07281 | 178029.213 | 98.83 |
| ^3B3u | 3 | 1.2937835 | 35.20564 | 283952.663 | 98.39 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.7047281 | 19.17663 | 154669.946 | 96.13 |
| ^1B2u | 2 | 0.8355870 | 22.73748 | 183390.156 | 95.78 |
| ^1B2u | 3 | 1.3074268 | 35.57689 | 286947.021 | 93.47 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.6053799 | 16.47322 | 132865.522 | 99.25 |
| ^3B2u | 2 | 0.8111608 | 22.07281 | 178029.213 | 98.83 |
| ^3B2u | 3 | 1.2937835 | 35.20564 | 283952.663 | 98.39 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.1982856 | 32.60701 | 262993.293 | 96.01 |
| ^1B1g | 2 | 1.2038675 | 32.75890 | 264218.381 | 95.80 |
| ^1B1g | 3 | 1.2685514 | 34.51904 | 278414.857 | 0.45 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.1803605 | 32.11924 | 259059.175 | 98.84 |
| ^3B1g | 2 | 1.2056044 | 32.80616 | 264599.571 | 98.68 |
| ^3B1g | 3 | 1.2405959 | 33.75833 | 272279.320 | 0.08 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.8348189 | 22.71658 | 183221.579 | 95.25 |
| ^1B1u | 2 | 0.9297032 | 25.29851 | 204046.256 | 94.84 |
| ^1B1u | 3 | 1.0149908 | 27.61930 | 222764.729 | 94.97 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.7561623 | 20.57622 | 165958.447 | 99.40 |
| ^3B1u | 2 | 0.9171597 | 24.95718 | 201293.283 | 98.28 |
| ^3B1u | 3 | 0.9746831 | 26.52248 | 213918.207 | 98.88 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.6859222 | 18.66489 | 150542.519 | 95.89 |
| ^1B2g | 2 | 0.8074173 | 21.97094 | 177207.613 | 96.37 |
| ^1B2g | 3 | 1.2456076 | 33.89471 | 273379.270 | 93.99 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.6298320 | 17.13860 | 138232.143 | 99.08 |
| ^3B2g | 2 | 0.7969774 | 21.68686 | 174916.309 | 99.05 |
| ^3B2g | 3 | 1.2323302 | 33.53341 | 270465.206 | 98.30 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.6859222 | 18.66489 | 150542.519 | 95.89 |
| ^1B3g | 2 | 0.8074173 | 21.97094 | 177207.613 | 96.37 |
| ^1B3g | 3 | 1.2456076 | 33.89471 | 273379.270 | 93.99 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.6298320 | 17.13860 | 138232.143 | 99.08 |
| ^3B3g | 2 | 0.7969774 | 21.68686 | 174916.309 | 99.05 |
| ^3B3g | 3 | 1.2323302 | 33.53341 | 270465.206 | 98.30 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 1.0466271 | 28.48017 | 229708.086 | 95.50 |
| ^1Au | 2 | 1.0496120 | 28.56140 | 230363.209 | 97.10 |
| ^1Au | 3 | 1.3748007 | 37.41023 | 301733.878 | 0.02 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 1.0204262 | 27.76721 | 223957.673 | 99.17 |
| ^3Au | 2 | 1.0428043 | 28.37615 | 228869.096 | 98.56 |
| ^3Au | 3 | 1.2611719 | 34.31823 | 276795.230 | 1.86 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -105.0387968037
2 ^1Ag -104.9379098916
3 ^1Ag -104.8267277944
1 ^3Ag -105.1464478004
2 ^3Ag -104.9645482970
3 ^3Ag -104.8959534835
1 ^1B3u -105.1861253610
2 ^1B3u -105.0552664549
3 ^1B3u -104.5834266557
1 ^3B3u -105.2854736277
2 ^3B3u -105.0796927108
3 ^3B3u -104.5970699555
1 ^1B2u -105.1861253610
2 ^1B2u -105.0552664549
3 ^1B2u -104.5834266557
1 ^3B2u -105.2854736277
2 ^3B2u -105.0796927108
3 ^3B2u -104.5970699555
1 ^1B1g -104.6925678736
2 ^1B1g -104.6869859640
3 ^1B1g -104.6223020554
1 ^3B1g -104.7104930331
2 ^3B1g -104.6852491313
3 ^3B1g -104.6502576227
1 ^1B1u -105.0560345495
2 ^1B1u -104.9611503402
3 ^1B1u -104.8758627004
1 ^3B1u -105.1346911660
2 ^3B1u -104.9736938065
3 ^3B1u -104.9161704208
1 ^1B2g -105.2049313030
2 ^1B2g -105.0834361964
3 ^1B2g -104.6452458792
1 ^3B2g -105.2610215053
2 ^3B2g -105.0938761456
3 ^3B2g -104.6585233345
1 ^1B3g -105.2049313029
2 ^1B3g -105.0834361964
3 ^1B3g -104.6452458792
1 ^3B3g -105.2610215053
2 ^3B3g -105.0938761456
3 ^3B3g -104.6585233345
1 ^1Au -104.8442264351
2 ^1Au -104.8412414763
3 ^1Au -104.5160527785
1 ^3Au -104.8704272475
2 ^3Au -104.8480491591
3 ^3Au -104.6296816225
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1176.849 235.467
Date and time (Linux) : Wed Oct 9 08:29:43 2019
Host name : nazare077.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 19 minutes 37 seconds
Total wall time used in DALTON: 3 minutes 56 seconds
Date and time (Linux) : Wed Oct 9 08:29:43 2019
Host name : nazare077.cluster
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