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BSE-PES/Data/diatomics/N2/DZ-FC/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 09:00:08 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-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
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: 0.05 seconds
Total wall time used in HERMIT: 0.03 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3 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 09:00:08 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
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -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 : 0.022 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 09:00:08 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 09:00:08 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 *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.9577
Freezing HF-orbital 16 of symmetry 5 and with orbital energy -15.6504
In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 20
Number of t2 amplitudes : 981
Total number of amplitudes in ccsd : 1001
Iter. 1: Coupled cluster MP2 energy : -105.8605231299380307
Iter. 1: Coupled cluster CC2 energy : -105.8605025906268366
Iter. 2: Coupled cluster CC2 energy : -105.8611089599232429
Iter. 3: Coupled cluster CC2 energy : -105.8611459293938282
Iter. 4: Coupled cluster CC2 energy : -105.8611419075288325
Iter. 5: Coupled cluster CC2 energy : -105.8611420952975095
Iter. 6: Coupled cluster CC2 energy : -105.8611421625537190
Iter. 7: Coupled cluster CC2 energy : -105.8611421640866013
CC2 energy converged to within 0.10D-07 is -105.861142164087
Final 2-norm of the CC vector function: 5.86287739D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -105.6634351912
Total MP2 energy: -105.8605231299
Total CC2 energy: -105.8611421641
+--------------------------------------------+
! 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: 1001
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8567227273 23.3126112928
2 0.9583385965 26.0777197534
3 1.0734649739 29.2104678400
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -105.004419436828741
@@ 1 2 -104.902803567555608
@@ 1 3 -104.787677190212918
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.3126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6478 %
Double Excitation Contribution : 2.3522 %
||T1||/||T2|| : 6.4430
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | 0.969537 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | -0.048276 |
| 5 5 5 5 | 1 1 1 1 | 15 15 | 120 | 0.053280 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.039681 |
| 6 5 2 1 | 2 1 1 2 | 14 7 | 518 | -0.036675 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.039681 |
| 7 5 3 1 | 2 1 1 2 | 17 7 | 563 | -0.036675 |
| 1 5 5 1 | 2 1 1 2 | 20 7 | 617 | -0.035679 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.197634
Printed all double excitations greater than 0.030674
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.0777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0586 %
Double Excitation Contribution : 2.9414 %
||T1||/||T2|| : 5.7443
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | 0.956379 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 6 6 | 21 | -0.052652 |
| 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | 0.048749 |
| 1 5 5 1 | 1 1 1 2 | 19 7 | 598 | 0.045790 |
| 1 6 5 2 | 1 1 1 1 | 19 13 | 604 | 0.045887 |
| 1 6 5 2 | 1 2 1 1 | 19 14 | 605 | -0.039393 |
| 1 7 5 3 | 1 1 1 1 | 19 16 | 607 | 0.045887 |
| 1 7 5 3 | 1 2 1 1 | 19 17 | 608 | -0.039393 |
| 1 1 5 5 | 2 1 1 1 | 20 19 | 629 | -0.045797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.197037
Printed all double excitations greater than 0.034301
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.2105 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3422 %
Double Excitation Contribution : 2.6578 %
||T1||/||T2|| : 6.0519
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 7 | | 0.973497 |
+-----------------------------------------------------------------------------+
| 6 2 5 1 | 1 1 1 2 | 11 3 | 268 | 0.038792 |
| 7 3 5 1 | 1 1 1 2 | 11 3 | 359 | 0.038792 |
| 1 6 5 2 | 2 1 1 1 | 20 13 | 623 | 0.039931 |
| 1 6 5 2 | 2 2 1 1 | 20 14 | 624 | -0.036699 |
| 1 7 5 3 | 2 1 1 1 | 20 16 | 626 | 0.039931 |
| 1 7 5 3 | 2 2 1 1 | 20 17 | 627 | -0.036699 |
| 1 1 5 5 | 2 2 1 1 | 20 20 | 630 | -0.041842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.197324
Printed all double excitations greater than 0.032605
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1982
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7442105295 20.2509986519
2 0.9282241604 25.2582642611
3 1.0012864151 27.2463893449
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -105.116931634567109
@@ 1 2 -104.932918003706760
@@ 1 3 -104.859855749008588
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.2510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6485 %
Double Excitation Contribution (+/-): 0.1055 % / 0.2459 %
||T1||/||T2|| : 16.8379
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | -0.471880 |
| 5 5 | 1 1 | 15 | | 0.859168 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 15 6 | (+) 111 | -0.015043 |
| 5 5 5 5 | 2 1 1 1 | 16 15 | (-) 135 | 0.012635 |
| 1 5 5 1 | 2 1 1 2 | 20 7 | (-) 617 | -0.014360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.199648
Printed all double excitations greater than 0.011857
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.2583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8364 %
Double Excitation Contribution (+/-): 0.3511 % / 0.8126 %
||T1||/||T2|| : 9.2161
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | 0.863933 |
| 5 5 | 1 1 | 15 | | 0.480405 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 15 6 | (-) 111 | 0.034795 |
| 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.023705 |
| 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.023705 |
| 1 1 5 5 | 2 1 1 1 | 20 19 | (-) 629 | -0.022680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.198833
Printed all double excitations greater than 0.021574
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.2464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1753 %
Double Excitation Contribution (+/-): 0.2586 % / 0.5661 %
||T1||/||T2|| : 10.9662
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 7 | | 0.965445 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 7 6 | (-) 27 | 0.020886 |
| 1 6 5 2 | 2 1 1 1 | 20 13 | (-) 623 | -0.019278 |
| 1 7 5 3 | 2 1 1 1 | 20 16 | (-) 626 | -0.019278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.199174
Printed all double excitations greater than 0.018163
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 3
Start vector guessed from diagonal
... selected element no. 5
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7087378679 19.2857384277
2 0.8428749125 22.9357930860
3 1.3197711961 35.9128010870
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -105.152404296182596
@@ 2 2 -105.018267251550398
@@ 2 3 -104.541370967962052
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.2857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7194 %
Double Excitation Contribution : 2.2806 %
||T1||/||T2|| : 6.5458
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.981742 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 4 3 1 1 | 8 17 | 216 | 0.031044 |
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.054933 |
| 5 5 2 1 | 2 6 1 1 | 8 6 | 434 | -0.038692 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.041751 |
| 5 5 2 1 | 5 6 1 1 | 11 6 | 437 | -0.037777 |
| 2 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.045825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.197706
Printed all double excitations greater than 0.030203
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.9358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5591 %
Double Excitation Contribution : 2.4409 %
||T1||/||T2|| : 6.3221
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.982539 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 2 1 | 3 5 | 55 | 0.035112 |
| 1 1 2 1 | 3 4 1 1 | 7 4 | 46 | -0.032306 |
| 1 1 2 1 | 4 4 1 1 | 8 4 | 47 | -0.057704 |
| 6 1 1 5 | 1 4 1 1 | 1 22 | 667 | -0.036069 |
| 6 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.042842 |
| 5 1 2 5 | 6 3 1 1 | 12 21 | 663 | 0.039131 |
| 8 1 3 5 | 1 3 1 1 | 13 21 | 664 | -0.035853 |
| 2 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.039582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.197544
Printed all double excitations greater than 0.031247
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.9128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2623 %
Double Excitation Contribution : 2.7377 %
||T1||/||T2|| : 5.9604
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 | 5 | | 0.975998 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 8 | 93 | 0.042817 |
| 2 1 1 1 | 2 3 2 2 | 4 8 | 95 | 0.061032 |
| 1 1 2 1 | 4 2 1 2 | 8 7 | 86 | -0.069846 |
| 6 1 5 1 | 3 2 1 2 | 13 7 | 91 | 0.050050 |
| 5 5 2 1 | 1 5 1 2 | 7 11 | 508 | 0.034119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.197243
Printed all double excitations greater than 0.033092
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1675
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 3
Start vector guessed from diagonal
... selected element no. 5
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6059824074 16.4896201133
2 0.8173665162 22.2416743116
3 1.3039551769 35.4824253112
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -105.255159756648936
@@ 2 2 -105.043775647926267
@@ 2 3 -104.557186987185389
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5004 %
Double Excitation Contribution (+/-): 0.1227 % / 0.3769 %
||T1||/||T2|| : 14.1131
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.978581 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 2 6 1 1 | 8 6 | (-) 434 | 0.016820 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.018501 |
| 5 5 2 1 | 5 6 1 1 | 11 6 | (-) 437 | 0.017476 |
| 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.018711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.199500
Printed all double excitations greater than 0.014136
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.2417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2823 %
Double Excitation Contribution (+/-): 0.1947 % / 0.5230 %
||T1||/||T2|| : 11.7616
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.986030 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 4 1 1 | 7 4 | (-) 46 | 0.017025 |
| 6 1 1 5 | 1 4 1 1 | 1 22 | (-) 667 | 0.018010 |
| 6 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.021112 |
| 5 1 2 5 | 6 3 1 1 | 12 21 | (-) 663 | -0.020293 |
| 8 1 3 5 | 1 3 1 1 | 13 21 | (-) 664 | 0.017836 |
| 2 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.020127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.199281
Printed all double excitations greater than 0.016943
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.4824 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2091 %
Double Excitation Contribution (+/-): 0.1894 % / 0.6015 %
||T1||/||T2|| : 11.1998
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 | 5 | | 0.954882 |
| 6 5 | 2 1 | 12 | | 0.246190 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 8 | (+) 93 | 0.018987 |
| 2 1 1 1 | 2 3 1 2 | 2 8 | (-) 93 | -0.020629 |
| 2 1 1 1 | 2 3 2 2 | 4 8 | (-) 95 | -0.029818 |
| 1 1 2 1 | 4 2 1 2 | 8 7 | (-) 86 | 0.027249 |
| 6 1 5 1 | 3 2 1 2 | 13 7 | (-) 91 | -0.024065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.199208
Printed all double excitations greater than 0.017787
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 3
Start vector guessed from diagonal
... selected element no. 6
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7087378679 19.2857384275
2 0.8428749126 22.9357930865
3 1.3197711960 35.9128010825
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -105.152404296188763
@@ 3 2 -105.018267251532279
@@ 3 3 -104.541370968126145
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.2857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7194 %
Double Excitation Contribution : 2.2806 %
||T1||/||T2|| : 6.5458
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.981742 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 3 3 1 1 | 8 17 | 216 | 0.031044 |
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.041751 |
| 5 5 3 1 | 1 6 1 1 | 8 6 | 434 | -0.037777 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.054933 |
| 5 5 3 1 | 4 6 1 1 | 11 6 | 437 | -0.038692 |
| 3 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.045825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.197706
Printed all double excitations greater than 0.030203
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.9358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5591 %
Double Excitation Contribution : 2.4409 %
||T1||/||T2|| : 6.3221
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.982539 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 2 1 | 3 5 | 55 | 0.035112 |
| 1 1 3 1 | 2 4 1 1 | 7 4 | 46 | -0.032306 |
| 1 1 3 1 | 3 4 1 1 | 8 4 | 47 | -0.057704 |
| 7 1 1 5 | 1 4 1 1 | 1 22 | 667 | -0.035853 |
| 7 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.042842 |
| 5 1 3 5 | 5 3 1 1 | 12 21 | 663 | 0.039582 |
| 5 1 3 5 | 6 3 1 1 | 13 21 | 664 | -0.036069 |
| 3 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.039131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.197544
Printed all double excitations greater than 0.031247
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.9128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2623 %
Double Excitation Contribution : 2.7377 %
||T1||/||T2|| : 5.9604
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 | 6 | | 0.975998 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 2 | 2 9 | 106 | -0.069846 |
| 1 1 3 1 | 2 4 1 2 | 7 9 | 111 | 0.042817 |
| 1 1 3 1 | 4 4 1 2 | 9 9 | 113 | 0.050050 |
| 7 1 5 1 | 1 4 1 2 | 11 9 | 115 | 0.061032 |
| 3 5 5 1 | 2 6 1 2 | 15 12 | 531 | 0.034119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.197243
Printed all double excitations greater than 0.033092
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1675
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 3
Start vector guessed from diagonal
... selected element no. 6
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6059824076 16.4896201164
2 0.8173665162 22.2416743114
3 1.3039551768 35.4824253075
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -105.255159756533516
@@ 3 2 -105.043775647933927
@@ 3 3 -104.557186987321799
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5004 %
Double Excitation Contribution (+/-): 0.1227 % / 0.3769 %
||T1||/||T2|| : 14.1131
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.978581 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.018501 |
| 5 5 3 1 | 1 6 1 1 | 8 6 | (-) 434 | 0.017476 |
| 5 5 3 1 | 4 6 1 1 | 11 6 | (-) 437 | 0.016820 |
| 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.018711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.199500
Printed all double excitations greater than 0.014136
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.2417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2823 %
Double Excitation Contribution (+/-): 0.1947 % / 0.5230 %
||T1||/||T2|| : 11.7616
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.986030 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 2 4 1 1 | 7 4 | (-) 46 | 0.017025 |
| 7 1 1 5 | 1 4 1 1 | 1 22 | (-) 667 | 0.017836 |
| 7 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.021112 |
| 5 1 3 5 | 5 3 1 1 | 12 21 | (-) 663 | -0.020127 |
| 5 1 3 5 | 6 3 1 1 | 13 21 | (-) 664 | 0.018010 |
| 3 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.020293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.199281
Printed all double excitations greater than 0.016943
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.4824 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2091 %
Double Excitation Contribution (+/-): 0.1894 % / 0.6015 %
||T1||/||T2|| : 11.1998
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 | 6 | | 0.954882 |
| 7 5 | 2 1 | 12 | | 0.246190 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 2 | 2 9 | (-) 106 | 0.027249 |
| 1 1 3 1 | 2 4 1 2 | 7 9 | (-) 111 | -0.020629 |
| 1 1 3 1 | 4 4 1 2 | 9 9 | (-) 113 | -0.024065 |
| 7 1 5 1 | 1 4 1 2 | 11 9 | (-) 115 | -0.029818 |
| 4 1 1 2 | 1 5 1 1 | 1 9 | (+) 317 | -0.018987 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.199208
Printed all double excitations greater than 0.017787
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 748
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 3
Start vector guessed from diagonal
... selected element no.148
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.2087503138 32.8917692025
2 1.2158196567 33.0841358077
3 1.7514049199 47.6581521823
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -104.652391850293640
@@ 4 2 -104.645322507414235
@@ 4 3 -104.109737244196808
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.8918 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9281 %
Double Excitation Contribution : 2.0719 %
||T1||/||T2|| : 6.8750
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 | 5 | | 0.699717 |
| 3 2 | 1 1 | 3 | | 0.699717 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 2 2 | 2 8 | 220 | 0.035948 |
| 3 1 2 1 | 2 2 1 2 | 4 7 | 215 | -0.030770 |
| 3 1 2 1 | 2 3 1 2 | 4 8 | 222 | 0.033107 |
| 2 1 3 1 | 2 3 1 2 | 6 8 | 224 | 0.029099 |
| 4 3 1 3 | 1 1 2 1 | 2 13 | 255 | -0.030770 |
| 4 3 1 3 | 1 2 2 1 | 2 14 | 262 | 0.035948 |
| 3 3 2 3 | 2 2 1 1 | 4 14 | 264 | 0.029099 |
| 8 3 5 3 | 1 1 1 1 | 7 13 | 260 | 0.033107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.197917
Printed all double excitations greater than 0.028788
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.0841 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0064 %
Double Excitation Contribution : 1.9936 %
||T1||/||T2|| : 7.0114
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 | 5 | | -0.700018 |
| 3 2 | 1 1 | 3 | | 0.700018 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 2 2 | 2 8 | 220 | 0.031146 |
| 3 1 2 1 | 2 2 1 2 | 4 7 | 215 | -0.030908 |
| 3 1 2 1 | 2 3 1 2 | 4 8 | 222 | 0.031146 |
| 2 1 3 1 | 2 3 1 2 | 6 8 | 224 | 0.029241 |
| 4 3 1 3 | 1 1 2 1 | 2 13 | 255 | 0.030908 |
| 4 3 1 3 | 1 2 2 1 | 2 14 | 262 | -0.031146 |
| 3 3 2 3 | 2 2 1 1 | 4 14 | 264 | -0.029241 |
| 8 3 5 3 | 1 1 1 1 | 7 13 | 260 | -0.031146 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.197996
Printed all double excitations greater than 0.028239
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 47.6582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7400 %
Double Excitation Contribution : 2.2600 %
||T1||/||T2|| : 6.5763
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.984694 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.064020 |
| 8 1 1 5 | 1 5 2 1 | 2 23 | 734 | 0.036515 |
| 7 1 2 5 | 1 5 1 1 | 3 23 | 735 | -0.033833 |
| 6 1 3 5 | 3 4 1 1 | 8 22 | 731 | 0.036515 |
| 6 1 3 5 | 1 5 1 1 | 6 23 | 738 | -0.039104 |
| 4 1 5 5 | 1 4 1 1 | 9 22 | 732 | -0.033833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.197727
Printed all double excitations greater than 0.030067
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1489
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 3
Start vector guessed from diagonal
... selected element no.889
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1905012088 32.3951857951
2 1.2177356153 33.1362716949
3 1.7371916931 47.2713906059
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -104.670640955286217
@@ 4 2 -104.643406548756673
@@ 4 3 -104.123950471036594
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.3952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4001 %
Double Excitation Contribution (+/-): 0.1566 % / 0.4432 %
||T1||/||T2|| : 12.8724
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 | 5 | | 0.704861 |
| 3 2 | 1 1 | 3 | | 0.704861 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003904 |
| 3 2 1 1 | 1 1 2 1 | 3 1 | (-) 3 | 0.004126 |
| 3 2 1 1 | 2 1 2 1 | 4 1 | (-) 4 | -0.004442 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 14 | -0.003904 |
| 3 2 1 1 | 1 1 1 2 | 1 3 | (-) 27 | -0.004126 |
| 3 2 1 1 | 2 1 1 2 | 2 3 | (+) 28 | -0.003684 |
| 3 2 1 1 | 1 2 1 2 | 1 4 | (+) 40 | 0.003684 |
| 3 2 1 1 | 1 2 1 2 | 1 4 | (-) 40 | 0.004442 |
| 1 2 3 1 | 2 1 1 1 | 7 1 | (-) 7 | 0.008950 |
| 1 2 3 1 | 5 1 1 1 | 10 1 | (+) 10 | 0.006342 |
| 1 2 3 1 | 5 1 1 1 | 10 1 | (-) 10 | -0.010677 |
| 1 2 3 1 | 1 1 1 2 | 6 3 | (-) 32 | -0.006092 |
| 7 2 5 1 | 1 1 1 1 | 11 1 | (+) 11 | 0.006835 |
| 7 2 5 1 | 1 1 1 1 | 11 1 | (-) 11 | -0.009917 |
| 7 2 5 1 | 2 1 1 1 | 12 1 | (+) 12 | -0.004073 |
| 7 2 5 1 | 2 1 1 1 | 12 1 | (-) 12 | 0.007039 |
| 7 2 5 1 | 1 1 1 2 | 11 3 | (-) 37 | -0.008193 |
| 7 2 5 1 | 2 1 1 2 | 12 3 | (-) 38 | 0.004031 |
| 3 1 1 2 | 1 1 1 1 | 1 5 | (+) 53 | 0.006342 |
| 3 1 1 2 | 1 1 1 1 | 1 5 | (-) 53 | 0.010677 |
| 3 1 1 2 | 1 3 2 1 | 3 7 | (-) 81 | 0.006092 |
| 3 1 1 2 | 1 4 1 1 | 1 8 | (-) 92 | 0.008950 |
| 1 1 3 2 | 1 1 1 1 | 6 5 | (-) 58 | 0.004343 |
| 1 1 3 2 | 2 3 1 1 | 7 7 | (-) 85 | 0.006100 |
| 1 1 3 2 | 5 3 1 1 | 10 7 | (-) 88 | -0.004343 |
| 1 1 3 2 | 1 4 1 1 | 6 8 | (+) 97 | 0.008677 |
| 1 1 3 2 | 1 4 1 1 | 6 8 | (-) 97 | 0.006100 |
| 7 1 5 2 | 1 2 1 1 | 11 6 | (+) 76 | -0.003171 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 89 | 0.009383 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | (-) 89 | -0.009433 |
| 3 6 1 5 | 1 1 1 1 | 1 11 | (+) 131 | 0.006835 |
| 3 6 1 5 | 1 1 1 1 | 1 11 | (-) 131 | 0.009917 |
| 3 6 1 5 | 1 1 2 1 | 3 11 | (-) 133 | 0.008193 |
| 3 6 1 5 | 1 2 1 1 | 1 12 | (+) 144 | -0.004073 |
| 3 6 1 5 | 1 2 1 1 | 1 12 | (-) 144 | -0.007039 |
| 3 6 1 5 | 1 2 2 1 | 3 12 | (-) 146 | -0.004031 |
| 4 6 2 5 | 1 1 1 1 | 5 11 | (+) 135 | -0.003171 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 136 | 0.009383 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | (-) 136 | 0.009433 |
| 4 1 1 1 | 1 2 1 2 | 1 7 | (+) 212 | 0.004563 |
| 4 1 1 1 | 1 2 1 2 | 1 7 | (-) 212 | 0.006144 |
| 4 1 1 1 | 1 2 2 2 | 2 7 | (+) 213 | -0.005271 |
| 4 1 1 1 | 1 3 2 2 | 2 8 | (-) 220 | -0.014461 |
| 4 1 1 1 | 1 4 2 2 | 2 9 | (-) 227 | 0.003673 |
| 3 1 2 1 | 2 2 1 2 | 4 7 | (+) 215 | -0.013360 |
| 3 1 2 1 | 2 2 1 2 | 4 7 | (-) 215 | 0.015350 |
| 3 1 2 1 | 1 3 1 2 | 3 8 | (-) 221 | 0.003329 |
| 3 1 2 1 | 2 3 1 2 | 4 8 | (-) 222 | -0.013041 |
| 2 1 3 1 | 2 1 1 2 | 6 6 | (+) 210 | 0.005033 |
| 2 1 3 1 | 1 2 1 2 | 5 7 | (-) 216 | 0.008141 |
| 2 1 3 1 | 2 3 1 2 | 6 8 | (+) 224 | 0.010763 |
| 2 1 3 1 | 2 3 1 2 | 6 8 | (-) 224 | -0.014494 |
| 8 1 5 1 | 1 1 1 2 | 7 6 | (+) 211 | -0.004193 |
| 8 1 5 1 | 1 1 1 2 | 7 6 | (-) 211 | 0.006505 |
| 8 1 5 1 | 1 2 1 2 | 7 7 | (+) 218 | 0.003392 |
| 8 1 5 1 | 1 2 1 2 | 7 7 | (-) 218 | -0.004899 |
| 8 1 5 1 | 1 3 1 2 | 7 8 | (+) 225 | 0.006395 |
| 8 1 5 1 | 1 3 1 2 | 7 8 | (-) 225 | -0.008750 |
| 3 2 2 2 | 2 2 1 1 | 4 12 | (+) 250 | 0.005033 |
| 2 2 3 2 | 1 2 1 1 | 5 12 | (+) 251 | -0.004193 |
| 2 2 3 2 | 1 2 1 1 | 5 12 | (-) 251 | 0.006505 |
| 2 2 3 2 | 2 2 1 1 | 6 12 | (+) 252 | -0.004563 |
| 2 2 3 2 | 2 2 1 1 | 6 12 | (-) 252 | -0.006144 |
| 8 2 5 2 | 1 2 1 1 | 7 12 | (+) 253 | -0.005271 |
| 4 3 1 3 | 1 1 2 1 | 2 13 | (+) 255 | -0.013360 |
| 4 3 1 3 | 1 1 2 1 | 2 13 | (-) 255 | 0.015350 |
| 4 3 1 3 | 1 2 2 1 | 2 14 | (-) 262 | -0.014461 |
| 3 3 2 3 | 1 1 1 1 | 3 13 | (-) 256 | 0.008141 |
| 3 3 2 3 | 1 2 1 1 | 3 14 | (-) 263 | 0.003329 |
| 3 3 2 3 | 2 2 1 1 | 4 14 | (+) 264 | 0.010763 |
| 3 3 2 3 | 2 2 1 1 | 4 14 | (-) 264 | -0.014494 |
| 2 3 3 3 | 1 1 1 1 | 5 13 | (+) 258 | 0.003392 |
| 2 3 3 3 | 1 1 1 1 | 5 13 | (-) 258 | -0.004899 |
| 2 3 3 3 | 1 2 1 1 | 5 14 | (+) 265 | 0.006395 |
| 2 3 3 3 | 1 2 1 1 | 5 14 | (-) 265 | -0.008750 |
| 8 3 5 3 | 1 1 1 1 | 7 13 | (-) 260 | -0.013041 |
| 8 3 5 3 | 1 2 1 1 | 7 14 | (-) 267 | -0.003673 |
| 3 6 5 1 | 1 1 1 2 | 14 4 | (-) 368 | 0.007915 |
| 3 6 5 1 | 1 2 1 2 | 14 5 | (-) 383 | -0.004430 |
| 7 2 1 5 | 1 1 2 1 | 4 14 | (-) 508 | -0.007915 |
| 7 2 1 5 | 2 1 2 1 | 5 14 | (-) 509 | 0.004430 |
| 3 2 5 5 | 2 1 1 1 | 15 14 | (-) 519 | -0.003744 |
| 3 2 5 5 | 1 2 1 1 | 14 15 | (-) 533 | 0.003744 |
| 8 5 1 1 | 1 2 2 2 | 2 8 | (-) 599 | -0.004227 |
| 8 5 1 1 | 1 4 1 2 | 1 10 | (-) 616 | -0.003399 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 617 | 0.003285 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | -0.004282 |
| 7 5 2 1 | 3 4 1 2 | 5 10 | (-) 620 | 0.004164 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.003829 |
| 4 5 5 1 | 1 1 1 2 | 9 7 | (+) 597 | -0.004911 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.003829 |
| 6 6 3 2 | 3 3 1 1 | 8 15 | (-) 668 | -0.004227 |
| 8 7 1 3 | 1 3 1 1 | 1 18 | (-) 688 | -0.003399 |
| 8 7 1 3 | 1 3 2 1 | 2 18 | (-) 689 | 0.003285 |
| 6 7 3 3 | 2 2 1 1 | 7 17 | (+) 685 | 0.004911 |
| 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | -0.004282 |
| 6 7 3 3 | 3 2 1 1 | 8 17 | (-) 686 | 0.004164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9995
Printed all single excitations greater than 0.199399
Printed all double excitations greater than 0.003098
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.1363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3429 %
Double Excitation Contribution (+/-): 0.1598 % / 0.4973 %
||T1||/||T2|| : 12.2957
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 | 5 | | -0.704774 |
| 3 2 | 1 1 | 3 | | 0.704774 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 2 2 | 2 8 | (-) 220 | -0.017130 |
| 4 3 1 3 | 1 2 2 1 | 2 14 | (-) 262 | 0.017130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9970
Printed all single excitations greater than 0.199342
Printed all double excitations greater than 0.016212
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 47.2714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4690 %
Double Excitation Contribution (+/-): 0.1370 % / 0.3941 %
||T1||/||T2|| : 13.6862
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.992995 |
+-----------------------------------------------------------------------------+
| 8 1 1 5 | 1 5 2 1 | 2 23 | (-) 734 | -0.017988 |
| 7 1 2 5 | 1 5 1 1 | 3 23 | (-) 735 | 0.016741 |
| 6 1 3 5 | 3 4 1 1 | 8 22 | (-) 731 | -0.017988 |
| 6 1 3 5 | 1 5 1 1 | 6 23 | (-) 738 | 0.019445 |
| 4 1 5 5 | 1 4 1 1 | 9 22 | (-) 732 | 0.016741 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.199468
Printed all double excitations greater than 0.014574
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 936
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. 20
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8413616243 22.8946144197
2 0.9316862569 25.3524726990
3 1.0220120685 27.8103630623
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -105.019780539737468
@@ 5 2 -104.929455907211803
@@ 5 3 -104.839130095618913
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.8946 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3010 %
Double Excitation Contribution : 2.6990 %
||T1||/||T2|| : 6.0042
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 19 | | -0.419057 |
| 5 1 | 1 2 | 7 | | 0.885416 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 1 2 2 | 11 6 | 126 | -0.070269 |
| 7 1 3 1 | 1 1 1 2 | 16 6 | 131 | 0.033210 |
| 7 1 3 1 | 3 1 1 2 | 18 6 | 133 | 0.033210 |
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.078159 |
| 1 5 5 5 | 3 2 1 1 | 21 16 | 366 | 0.034650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.197283
Printed all double excitations greater than 0.032857
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.3525 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8680 %
Double Excitation Contribution : 3.1320 %
||T1||/||T2|| : 5.5613
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 19 | | 0.894981 |
| 5 1 | 1 2 | 7 | | 0.403189 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.038846 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | 266 | -0.040331 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | 246 | 0.047742 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | 306 | 0.047742 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.038846 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | 326 | -0.040331 |
| 5 5 1 5 | 1 3 2 1 | 7 17 | 375 | 0.066065 |
| 7 5 3 5 | 3 3 1 1 | 18 17 | 386 | -0.044843 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.196843
Printed all double excitations greater than 0.035395
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.8104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4352 %
Double Excitation Contribution : 2.5648 %
||T1||/||T2|| : 6.1636
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 1 | 20 | | 0.904876 |
| 6 2 | 1 1 | 13 | | 0.272196 |
| 7 3 | 1 1 | 16 | | 0.272196 |
+-----------------------------------------------------------------------------+
| 6 2 2 2 | 2 2 1 1 | 14 12 | 267 | -0.036804 |
| 7 2 3 2 | 2 1 1 1 | 17 11 | 247 | 0.032608 |
| 5 3 1 3 | 2 2 2 1 | 8 14 | 307 | 0.032608 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | 327 | -0.036804 |
| 1 5 5 5 | 1 3 1 1 | 19 17 | 387 | -0.065347 |
| 2 6 5 5 | 2 2 1 1 | 15 12 | 640 | 0.040553 |
| 3 7 5 5 | 2 2 1 1 | 15 12 | 835 | 0.040553 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.197419
Printed all double excitations greater than 0.032030
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1849
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. 20
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7567976853 20.5935125838
2 0.9187885797 25.0015090493
3 0.9792041849 26.6455012956
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -105.104344478791973
@@ 5 2 -104.942353584408451
@@ 5 3 -104.881937979175760
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.5935 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6313 %
Double Excitation Contribution (+/-): 0.0949 % / 0.2738 %
||T1||/||T2|| : 16.4379
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 19 | | -0.596806 |
| 5 1 | 1 2 | 7 | | 0.768974 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 1 2 2 | 11 6 | (-) 126 | 0.013089 |
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.013170 |
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | -0.013170 |
| 6 1 1 2 | 3 2 2 1 | 6 6 | (+) 541 | -0.014051 |
| 7 1 1 3 | 1 2 2 1 | 4 7 | (+) 749 | -0.014051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.199631
Printed all double excitations greater than 0.012145
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.0015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8073 %
Double Excitation Contribution (+/-): 0.3452 % / 0.8475 %
||T1||/||T2|| : 9.1018
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 19 | | 0.788449 |
| 5 1 | 1 2 | 7 | | 0.602192 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 1 2 2 | 11 6 | (-) 126 | 0.025626 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.022647 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.023192 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | 0.023192 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.022647 |
| 7 5 3 5 | 3 3 1 1 | 18 17 | (-) 386 | -0.022207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.198804
Printed all double excitations greater than 0.021842
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.6455 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3399 %
Double Excitation Contribution (+/-): 0.1716 % / 0.4885 %
||T1||/||T2|| : 12.2672
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 1 | 20 | | 0.839199 |
| 6 2 | 1 1 | 13 | | -0.337907 |
| 7 3 | 1 1 | 16 | | -0.337907 |
+-----------------------------------------------------------------------------+
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.017659 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | -0.017659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.199339
Printed all double excitations greater than 0.016250
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 836
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 4
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6892239418 18.7547374868
2 0.8119714693 22.0948676189
3 1.2549061289 34.1477328216
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -105.171918222293783
@@ 6 2 -105.049170694778510
@@ 6 3 -104.606236035163633
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.7547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4717 %
Double Excitation Contribution : 2.5283 %
||T1||/||T2|| : 6.2090
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 4 | | 0.970526 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.050842 |
| 1 1 5 2 | 1 4 1 1 | 19 8 | 180 | -0.037021 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.039159 |
| 5 4 1 3 | 6 1 2 1 | 12 10 | 219 | -0.036056 |
| 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.045136 |
| 6 1 1 1 | 3 5 2 1 | 6 5 | 365 | -0.042280 |
| 5 1 2 1 | 1 5 1 1 | 7 5 | 366 | -0.033138 |
| 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.033549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.197455
Printed all double excitations greater than 0.031801
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0949 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9341 %
Double Excitation Contribution : 2.0659 %
||T1||/||T2|| : 6.8851
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 14 | | 0.982010 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 4 2 1 | 11 8 | 172 | -0.035726 |
| 6 1 2 2 | 2 5 1 1 | 14 9 | 198 | 0.039838 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.040072 |
| 5 4 1 3 | 4 1 1 1 | 4 10 | 211 | -0.036070 |
| 1 6 5 5 | 2 1 1 1 | 20 11 | 250 | -0.058164 |
| 5 5 2 5 | 6 4 1 1 | 12 18 | 566 | -0.038102 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.197923
Printed all double excitations greater than 0.028746
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.1477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8806 %
Double Excitation Contribution : 3.1194 %
||T1||/||T2|| : 5.5730
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 | 7 | | 0.979417 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 3 4 2 2 | 6 9 | 425 | -0.071577 |
| 5 1 2 1 | 5 4 1 2 | 11 9 | 430 | 0.053511 |
| 8 1 3 1 | 1 4 1 2 | 13 9 | 432 | 0.047416 |
| 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | 0.077240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.196856
Printed all double excitations greater than 0.035323
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1657
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 4
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6314630633 17.1829840289
2 0.8008432707 21.7920539314
3 1.2393945516 33.7256413323
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -105.229679100822580
@@ 6 2 -105.060298893372902
@@ 6 3 -104.621747612449397
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.1830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3756 %
Double Excitation Contribution (+/-): 0.1682 % / 0.4562 %
||T1||/||T2|| : 12.6154
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 4 | | 0.970775 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 1 4 1 1 | 19 8 | (-) 180 | -0.017016 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.018758 |
| 5 4 1 3 | 6 1 2 1 | 12 10 | (-) 219 | -0.017583 |
| 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.018691 |
| 6 1 1 1 | 3 5 2 1 | 6 5 | (-) 365 | 0.016005 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.199375
Printed all double excitations greater than 0.015804
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.7921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4178 %
Double Excitation Contribution (+/-): 0.1451 % / 0.4371 %
||T1||/||T2|| : 13.0678
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 14 | | 0.983366 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 4 2 1 | 11 8 | (-) 172 | -0.017662 |
| 6 1 2 2 | 2 5 1 1 | 14 9 | (-) 198 | 0.019764 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.019818 |
| 5 4 1 3 | 4 1 1 1 | 4 10 | (-) 211 | -0.017821 |
| 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.016620 |
| 5 5 2 5 | 6 4 1 1 | 12 18 | (-) 566 | 0.019469 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.199417
Printed all double excitations greater than 0.015260
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.7256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0355 %
Double Excitation Contribution (+/-): 0.2773 % / 0.6872 %
||T1||/||T2|| : 10.1330
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 | 7 | | 0.984416 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 3 4 2 2 | 6 9 | (+) 425 | -0.028196 |
| 6 1 1 1 | 3 4 2 2 | 6 9 | (-) 425 | 0.035572 |
| 5 1 2 1 | 5 4 1 2 | 11 9 | (-) 430 | -0.027704 |
| 8 1 3 1 | 1 4 1 2 | 13 9 | (-) 432 | -0.023547 |
| 2 1 5 1 | 2 4 1 2 | 15 9 | (-) 434 | -0.028910 |
| 8 3 2 2 | 1 2 1 1 | 7 4 | (+) 651 | -0.022310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.199033
Printed all double excitations greater than 0.019642
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 836
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 4
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 8
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6892239419 18.7547374884
2 0.8119714693 22.0948676184
3 1.2549061287 34.1477328164
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -105.171918222236286
@@ 7 2 -105.049170694795919
@@ 7 3 -104.606236035352296
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.7547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4717 %
Double Excitation Contribution : 2.5283 %
||T1||/||T2|| : 6.2090
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 4 | | 0.970526 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.039159 |
| 5 1 1 3 | 6 5 2 1 | 12 10 | 219 | -0.037021 |
| 1 1 5 3 | 1 3 1 1 | 19 8 | 180 | -0.036056 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.050842 |
| 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.045136 |
| 7 1 1 1 | 3 5 2 1 | 6 5 | 470 | -0.042280 |
| 8 1 2 1 | 1 5 1 1 | 7 5 | 471 | -0.033138 |
| 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.033549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.197455
Printed all double excitations greater than 0.031801
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0949 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9341 %
Double Excitation Contribution : 2.0659 %
||T1||/||T2|| : 6.8851
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 14 | | 0.982010 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 3 2 1 | 11 8 | 172 | -0.036070 |
| 5 1 1 3 | 4 5 1 1 | 4 10 | 211 | -0.035726 |
| 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.040072 |
| 1 1 5 3 | 3 2 1 1 | 21 7 | 159 | 0.039838 |
| 1 7 5 5 | 2 1 1 1 | 20 11 | 250 | -0.058164 |
| 5 5 3 5 | 5 4 1 1 | 12 18 | 671 | -0.038102 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.197923
Printed all double excitations greater than 0.028746
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.1477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8806 %
Double Excitation Contribution : 3.1194 %
||T1||/||T2|| : 5.5730
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 | 8 | | 0.979417 |
+-----------------------------------------------------------------------------+
| 5 1 3 1 | 4 5 1 2 | 11 10 | 550 | -0.071577 |
| 7 2 1 2 | 1 1 1 1 | 1 11 | 555 | 0.047416 |
| 7 2 1 2 | 3 1 1 1 | 3 11 | 557 | 0.053511 |
| 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | 0.077240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.196856
Printed all double excitations greater than 0.035323
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1657
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 4
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 8
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6314630634 17.1829840315
2 0.8008432707 21.7920539320
3 1.2393945515 33.7256413290
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -105.229679100727196
@@ 7 2 -105.060298893347721
@@ 7 3 -104.621747612570289
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.1830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3756 %
Double Excitation Contribution (+/-): 0.1682 % / 0.4562 %
||T1||/||T2|| : 12.6154
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 4 | | 0.970775 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.018758 |
| 5 1 1 3 | 6 5 2 1 | 12 10 | (-) 219 | -0.017016 |
| 1 1 5 3 | 1 3 1 1 | 19 8 | (-) 180 | -0.017583 |
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.018691 |
| 7 1 1 1 | 3 5 2 1 | 6 5 | (-) 470 | 0.016005 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.199375
Printed all double excitations greater than 0.015804
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.7921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4178 %
Double Excitation Contribution (+/-): 0.1451 % / 0.4371 %
||T1||/||T2|| : 13.0678
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 14 | | 0.983366 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 3 2 1 | 11 8 | (-) 172 | -0.017821 |
| 5 1 1 3 | 4 5 1 1 | 4 10 | (-) 211 | -0.017662 |
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.019818 |
| 1 1 5 3 | 3 2 1 1 | 21 7 | (-) 159 | 0.019764 |
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.016620 |
| 5 5 3 5 | 5 4 1 1 | 12 18 | (-) 671 | 0.019469 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.199417
Printed all double excitations greater than 0.015260
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.7256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0355 %
Double Excitation Contribution (+/-): 0.2773 % / 0.6872 %
||T1||/||T2|| : 10.1330
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 | 8 | | 0.984416 |
+-----------------------------------------------------------------------------+
| 5 1 3 1 | 4 5 1 2 | 11 10 | (+) 550 | -0.028196 |
| 5 1 3 1 | 4 5 1 2 | 11 10 | (-) 550 | 0.035572 |
| 7 2 1 2 | 1 1 1 1 | 1 11 | (+) 555 | 0.022310 |
| 7 2 1 2 | 1 1 1 1 | 1 11 | (-) 555 | -0.023547 |
| 7 2 1 2 | 3 1 1 1 | 3 11 | (-) 557 | -0.027704 |
| 7 2 1 2 | 2 1 2 1 | 5 11 | (-) 559 | -0.028910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.199033
Printed all double excitations greater than 0.019642
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 740
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 3
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no.220
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0524227317 28.6378793028
2 1.0542273124 28.6869844424
3 1.7501883221 47.6250468727
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -104.808719432414307
@@ 8 2 -104.806914851685534
@@ 8 3 -104.110953841978329
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.6379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1166 %
Double Excitation Contribution : 1.8834 %
||T1||/||T2|| : 7.2177
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 | 6 | | 0.690849 |
| 7 2 | 1 1 | 3 | | -0.690845 |
+-----------------------------------------------------------------------------+
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | 0.032915 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | -0.032414 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | -0.027542 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.032916 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | 0.027542 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.032414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.198108
Printed all double excitations greater than 0.027447
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.6870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8100 %
Double Excitation Contribution : 2.1900 %
||T1||/||T2|| : 6.6830
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 | 6 | | 0.691711 |
| 7 2 | 1 1 | 3 | | 0.691708 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.032274 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.032277 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | -0.033356 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.032774 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.033356 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.032774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.197798
Printed all double excitations greater than 0.029597
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 47.6250 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8236 %
Double Excitation Contribution : 2.1764 %
||T1||/||T2|| : 6.7043
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 9 | | 0.978492 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | 0.036695 |
| 5 2 1 3 | 1 1 1 1 | 1 5 | 93 | -0.034234 |
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | 0.036695 |
| 1 2 5 3 | 4 1 1 1 | 22 5 | 114 | -0.034234 |
| 1 2 5 3 | 2 2 1 1 | 20 6 | 135 | -0.040780 |
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.036836 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.036840 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.197812
Printed all double excitations greater than 0.029505
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1471
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 3
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no.220
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0222570670 27.8170298116
2 1.0517402784 28.6193088047
3 1.7109300744 46.5567756104
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -104.838885097081103
@@ 8 2 -104.809401885686000
@@ 8 3 -104.150212089704240
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.8170 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4316 %
Double Excitation Contribution (+/-): 0.1632 % / 0.4052 %
||T1||/||T2|| : 13.2261
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 | 6 | | 0.690255 |
| 7 2 | 1 1 | 3 | | 0.690255 |
+-----------------------------------------------------------------------------+
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | 0.015880 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | -0.015082 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | 0.015880 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | -0.015082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.199431
Printed all double excitations greater than 0.015079
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.6193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2785 %
Double Excitation Contribution (+/-): 0.1971 % / 0.5244 %
||T1||/||T2|| : 11.7300
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 | 6 | | -0.694683 |
| 7 2 | 1 1 | 3 | | 0.694683 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | 0.005066 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | (-) 85 | 0.005898 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.004275 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | 0.003662 |
| 1 3 5 2 | 4 2 1 1 | 22 4 | (-) 91 | 0.004107 |
| 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | 0.003841 |
| 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | -0.004583 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | (+) 116 | 0.004157 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | 0.004583 |
| 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | -0.003841 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.005066 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | (-) 106 | -0.005898 |
| 6 2 2 3 | 2 2 1 1 | 14 6 | (-) 129 | 0.003514 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | -0.010301 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.003662 |
| 7 2 3 3 | 1 2 1 1 | 16 6 | (-) 131 | -0.003514 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | 0.004275 |
| 1 2 5 3 | 2 1 1 1 | 20 5 | (-) 112 | -0.004107 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | -0.005142 |
| 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.003652 |
| 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | -0.003652 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | 0.004533 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | -0.003867 |
| 6 3 1 1 | 3 1 1 1 | 3 1 | (-) 164 | -0.005724 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | 0.004378 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | 0.008460 |
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.016027 |
| 6 3 1 1 | 3 2 2 2 | 6 4 | (-) 212 | -0.004737 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | 0.008460 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (+) 172 | -0.013520 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | 0.012877 |
| 5 3 2 1 | 6 1 1 1 | 12 1 | (+) 173 | 0.004829 |
| 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | -0.007333 |
| 5 3 2 1 | 3 2 1 1 | 9 2 | (+) 185 | 0.004829 |
| 5 3 2 1 | 3 2 1 1 | 9 2 | (-) 185 | -0.004120 |
| 5 3 2 1 | 4 1 1 2 | 10 3 | (+) 201 | -0.004047 |
| 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | 0.003658 |
| 6 4 1 2 | 3 1 1 1 | 3 5 | (-) 224 | -0.005178 |
| 6 1 1 3 | 2 4 2 1 | 5 9 | (-) 286 | 0.005370 |
| 5 1 2 3 | 6 2 1 1 | 12 7 | (+) 263 | -0.003609 |
| 5 1 2 3 | 4 3 1 1 | 10 8 | (+) 276 | 0.004020 |
| 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.004435 |
| 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | -0.003795 |
| 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | -0.011394 |
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | 0.004077 |
| 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.003759 |
| 5 7 2 5 | 5 1 1 1 | 11 11 | (+) 322 | 0.003931 |
| 5 7 2 5 | 5 1 1 1 | 11 11 | (-) 322 | -0.005370 |
| 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.003704 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | -0.004533 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.003867 |
| 7 2 1 1 | 3 1 1 1 | 3 1 | (-) 359 | 0.005724 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.004378 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.016027 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 407 | 0.004737 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.008460 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.008460 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.012877 |
| 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | 0.007333 |
| 5 2 3 1 | 2 2 1 1 | 9 2 | (-) 380 | 0.004120 |
| 5 2 3 1 | 3 1 1 2 | 10 3 | (+) 396 | 0.004047 |
| 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003658 |
| 7 1 1 2 | 3 1 1 1 | 3 5 | (-) 419 | 0.005178 |
| 5 1 3 2 | 6 2 1 1 | 13 6 | (-) 444 | 0.005370 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | 0.011394 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.004077 |
| 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | 0.003759 |
| 5 1 3 2 | 3 4 1 1 | 10 8 | (+) 471 | 0.003609 |
| 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.003795 |
| 5 1 3 2 | 1 5 1 1 | 8 9 | (+) 484 | -0.004020 |
| 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | 0.004435 |
| 7 4 1 3 | 2 1 1 1 | 2 10 | (+) 493 | 0.003931 |
| 7 4 1 3 | 2 1 1 1 | 2 10 | (-) 493 | -0.005370 |
| 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | -0.003704 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | (+) 597 | -0.012986 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | 0.016523 |
| 8 1 1 1 | 1 1 2 2 | 2 6 | (+) 598 | -0.003937 |
| 8 1 1 1 | 1 1 2 2 | 2 6 | (-) 598 | 0.004455 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | -0.013661 |
| 8 1 1 1 | 1 2 2 2 | 2 7 | (-) 607 | -0.007484 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | -0.005199 |
| 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | 0.004922 |
| 7 1 2 1 | 2 1 1 2 | 4 6 | (+) 600 | 0.005122 |
| 7 1 2 1 | 2 1 1 2 | 4 6 | (-) 600 | -0.006131 |
| 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 608 | 0.004418 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.004107 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | -0.004631 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | 0.005341 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | 0.004427 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.005957 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | -0.004068 |
| 6 1 3 1 | 1 5 1 1 | 6 5 | (+) 593 | -0.003835 |
| 6 1 3 1 | 1 5 1 1 | 6 5 | (-) 593 | 0.005656 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.005066 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.005898 |
| 6 1 3 1 | 3 5 1 1 | 8 5 | (+) 595 | -0.004875 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | -0.015589 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.004173 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | -0.014512 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | -0.003533 |
| 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.003560 |
| 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | -0.004922 |
| 7 2 2 2 | 1 2 1 1 | 3 12 | (+) 653 | 0.003835 |
| 7 2 2 2 | 1 2 1 1 | 3 12 | (-) 653 | -0.005656 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | 0.005066 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | 0.005898 |
| 7 2 2 2 | 3 2 1 1 | 5 12 | (+) 655 | 0.004875 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | (+) 657 | 0.012986 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.016523 |
| 6 2 3 2 | 3 2 1 1 | 8 12 | (+) 658 | 0.003937 |
| 6 2 3 2 | 3 2 1 1 | 8 12 | (-) 658 | -0.004455 |
| 8 3 1 3 | 1 1 1 1 | 1 13 | (+) 660 | -0.005122 |
| 8 3 1 3 | 1 1 1 1 | 1 13 | (-) 660 | 0.006131 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | 0.004107 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.010301 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | 0.014512 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | -0.003560 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.015589 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | -0.004173 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | 0.013661 |
| 6 3 3 3 | 3 1 1 1 | 8 13 | (-) 667 | 0.007484 |
| 4 3 5 3 | 1 1 1 1 | 9 13 | (-) 668 | -0.004418 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | 0.004631 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | -0.005341 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | -0.004427 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.004068 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | -0.005142 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | 0.005199 |
| 6 5 3 5 | 1 1 1 1 | 6 15 | (+) 683 | 0.004157 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | 0.003533 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | 0.005957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.199277
Printed all double excitations greater than 0.003398
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.5568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4291 %
Double Excitation Contribution (+/-): 0.1291 % / 0.4417 %
||T1||/||T2|| : 13.1976
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 9 | | -0.904904 |
| 6 3 | 2 1 | 7 | | 0.280591 |
| 7 2 | 2 1 | 4 | | 0.280591 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 2 2 1 1 | 17 4 | (-) 86 | -0.016407 |
| 5 2 1 3 | 1 1 1 1 | 1 5 | (-) 93 | 0.015294 |
| 6 2 2 3 | 3 1 1 1 | 15 5 | (-) 107 | -0.016407 |
| 1 2 5 3 | 4 1 1 1 | 22 5 | (-) 114 | 0.015294 |
| 1 2 5 3 | 2 2 1 1 | 20 6 | (-) 135 | 0.016376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.199428
Printed all double excitations greater than 0.015111
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 20
Number of t2 amplitudes : 981
Total number of amplitudes in ccsd : 1001
Iter. 1: Coupled cluster RSTAR energy : -105.8611421640866013
Iter. 1: Coupled cluster CCSD energy : -105.8734377112977825
Iter. 2: Coupled cluster CCSD energy : -105.8764207467382761
Iter. 3: Coupled cluster CCSD energy : -105.8764619911248985
Iter. 4: Coupled cluster CCSD energy : -105.8764673479872300
Iter. 5: Coupled cluster CCSD energy : -105.8764666810338184
Iter. 6: Coupled cluster CCSD energy : -105.8764670430544328
Iter. 7: Coupled cluster CCSD energy : -105.8764670678607160
Iter. 8: Coupled cluster CCSD energy : -105.8764670554183311
Iter. 9: Coupled cluster CCSD energy : -105.8764670550632871
CCSD energy converged to within 0.10D-07 is -105.876467055063
Final 2-norm of the CC vector function: 5.92523553D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -105.6634351912
Total RSTAR energy: -105.8611421641
Total CCSD energy: -105.8764670551
+--------------------------------------------+
! 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: 1001
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 0.8513651301 23.1668236590
2 0.9525521187 25.9202616808
3 1.0641190971 28.9561535971
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -105.025101924930738
@@ 1 2 -104.923914936404486
@@ 1 3 -104.812347957936908
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.1668 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4487 %
Double Excitation Contribution : 3.5513 %
||T1||/||T2|| : 5.2114
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | 0.959509 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | -0.068617 |
| 5 1 5 1 | 1 2 1 2 | 15 7 | 112 | -0.039305 |
| 5 5 5 5 | 1 1 1 1 | 15 15 | 120 | 0.066431 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.042025 |
| 6 5 2 1 | 2 1 1 2 | 14 7 | 518 | -0.039350 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.042025 |
| 7 5 3 1 | 2 1 1 2 | 17 7 | 563 | -0.039350 |
| 1 5 5 1 | 2 1 1 2 | 20 7 | 617 | -0.044035 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.196417
Printed all double excitations greater than 0.037690
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.9203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8924 %
Double Excitation Contribution : 4.1076 %
||T1||/||T2|| : 4.8317
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | 0.946479 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 6 6 | 21 | -0.072530 |
| 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | 0.057450 |
| 1 5 5 1 | 1 1 1 2 | 19 7 | 598 | 0.059692 |
| 1 6 5 2 | 1 1 1 1 | 19 13 | 604 | 0.051461 |
| 1 6 5 2 | 1 2 1 1 | 19 14 | 605 | -0.043048 |
| 1 7 5 3 | 1 1 1 1 | 19 16 | 607 | 0.051461 |
| 1 7 5 3 | 1 2 1 1 | 19 17 | 608 | -0.043048 |
| 1 1 5 5 | 2 1 1 1 | 20 19 | 629 | -0.053981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.195849
Printed all double excitations greater than 0.040535
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.9562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0351 %
Double Excitation Contribution : 3.9649 %
||T1||/||T2|| : 4.9215
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 7 | | 0.966134 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 2 1 2 | 15 7 | 112 | 0.042389 |
| 6 2 5 1 | 1 1 1 2 | 11 3 | 268 | 0.055311 |
| 7 3 5 1 | 1 1 1 2 | 11 3 | 359 | 0.055311 |
| 1 6 5 2 | 2 1 1 1 | 20 13 | 623 | 0.046335 |
| 1 6 5 2 | 2 2 1 1 | 20 14 | 624 | -0.041150 |
| 1 7 5 3 | 2 1 1 1 | 20 16 | 626 | 0.046335 |
| 1 7 5 3 | 2 2 1 1 | 20 17 | 627 | -0.041150 |
| 1 1 5 5 | 2 2 1 1 | 20 20 | 630 | -0.051019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.195995
Printed all double excitations greater than 0.039824
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1982
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 0.7429521754 20.2167570956
2 0.9255931964 25.1866720899
3 0.9938411186 27.0437925222
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -105.133514879620307
@@ 1 2 -104.950873858643391
@@ 1 3 -104.882625936450765
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.2168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4881 %
Double Excitation Contribution (+/-): 0.1276 % / 0.3843 %
||T1||/||T2|| : 13.9404
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | -0.476368 |
| 5 5 | 1 1 | 15 | | 0.856037 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 15 6 | (+) 111 | -0.020393 |
| 5 1 5 1 | 1 2 1 2 | 15 7 | (-) 112 | 0.014915 |
| 5 5 5 5 | 2 1 1 1 | 16 15 | (-) 135 | 0.015298 |
| 1 5 5 1 | 2 1 1 2 | 20 7 | (-) 617 | -0.017343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.199487
Printed all double excitations greater than 0.014310
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.1867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5779 %
Double Excitation Contribution (+/-): 0.3157 % / 1.1064 %
||T1||/||T2|| : 8.3257
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | 0.861969 |
| 5 5 | 1 1 | 15 | | 0.483088 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 15 6 | (-) 111 | 0.048207 |
| 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.026233 |
| 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.026233 |
| 1 1 5 5 | 2 1 1 1 | 20 19 | (-) 629 | -0.026272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.198573
Printed all double excitations greater than 0.023851
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.0438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7721 %
Double Excitation Contribution (+/-): 0.3468 % / 0.8811 %
||T1||/||T2|| : 8.9689
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 7 | | 0.966370 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 7 6 | (-) 27 | 0.028485 |
| 6 2 5 1 | 1 1 1 2 | 11 3 | (+) 268 | 0.024169 |
| 6 2 5 1 | 1 1 1 2 | 11 3 | (-) 268 | 0.024409 |
| 7 3 5 1 | 1 1 1 2 | 11 3 | (+) 359 | 0.024169 |
| 7 3 5 1 | 1 1 1 2 | 11 3 | (-) 359 | 0.024409 |
| 1 6 5 2 | 2 1 1 1 | 20 13 | (-) 623 | -0.023729 |
| 1 7 5 3 | 2 1 1 1 | 20 16 | (-) 626 | -0.023729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.198768
Printed all double excitations greater than 0.022162
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
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 0.7042938130 19.1648095426
2 0.8344176877 22.7056602924
3 1.3085154956 35.6065178952
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -105.172173242051727
@@ 2 2 -105.042049367334656
@@ 2 3 -104.567951559474096
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.1648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5134 %
Double Excitation Contribution : 3.4866 %
||T1||/||T2|| : 5.2613
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.976294 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 4 3 1 1 | 8 17 | 216 | 0.040123 |
| 6 5 5 5 | 2 2 1 1 | 12 16 | 207 | -0.041285 |
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.071717 |
| 5 5 2 1 | 2 6 1 1 | 8 6 | 434 | -0.046033 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.048460 |
| 5 5 2 1 | 5 6 1 1 | 11 6 | 437 | -0.042186 |
| 2 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.055039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.196483
Printed all double excitations greater than 0.037345
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.7057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2634 %
Double Excitation Contribution : 3.7366 %
||T1||/||T2|| : 5.0756
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.976915 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 2 1 | 3 5 | 55 | 0.049314 |
| 2 1 1 1 | 2 5 2 1 | 4 5 | 56 | 0.038698 |
| 1 1 2 1 | 3 4 1 1 | 7 4 | 46 | -0.048519 |
| 1 1 2 1 | 4 4 1 1 | 8 4 | 47 | -0.074708 |
| 6 5 5 5 | 2 2 1 1 | 12 16 | 207 | 0.038861 |
| 6 1 1 5 | 1 4 1 1 | 1 22 | 667 | -0.040638 |
| 6 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.045267 |
| 5 1 2 5 | 6 3 1 1 | 12 21 | 663 | 0.045331 |
| 8 1 3 5 | 1 3 1 1 | 13 21 | 664 | -0.040428 |
| 2 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.046769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.196228
Printed all double excitations greater than 0.038661
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.6065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9276 %
Double Excitation Contribution : 5.0724 %
||T1||/||T2|| : 4.3260
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 | 5 | | 0.957511 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 2 2 | 4 8 | 95 | 0.075785 |
| 1 1 2 1 | 4 2 1 2 | 8 7 | 86 | -0.087825 |
| 6 1 5 1 | 3 2 1 2 | 13 7 | 91 | 0.049888 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | 215 | -0.057287 |
| 6 5 5 5 | 1 2 1 1 | 11 16 | 206 | 0.058944 |
| 5 5 2 1 | 1 5 1 2 | 7 11 | 508 | 0.051365 |
| 8 5 3 1 | 1 6 1 1 | 13 6 | 439 | 0.061943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.194862
Printed all double excitations greater than 0.045044
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1675
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 0.6044170087 16.4470234456
2 0.8099494184 22.0398448141
3 1.2945496069 35.2264867312
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -105.272050046407571
@@ 2 2 -105.066517636684253
@@ 2 3 -104.581917448199206
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3121 %
Double Excitation Contribution (+/-): 0.1201 % / 0.5679 %
||T1||/||T2|| : 12.0152
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.976871 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 2 2 1 1 | 12 16 | (-) 207 | 0.016903 |
| 5 5 2 1 | 2 6 1 1 | 8 6 | (-) 434 | 0.019033 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.022936 |
| 5 5 2 1 | 5 6 1 1 | 11 6 | (-) 437 | 0.020626 |
| 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.023679 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.199311
Printed all double excitations greater than 0.016588
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9674 %
Double Excitation Contribution (+/-): 0.2164 % / 0.8162 %
||T1||/||T2|| : 9.7902
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.983876 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 2 1 | 3 5 | (-) 55 | -0.024601 |
| 1 1 2 1 | 3 4 1 1 | 7 4 | (-) 46 | 0.024145 |
| 6 1 1 5 | 1 4 1 1 | 1 22 | (-) 667 | 0.020465 |
| 6 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.026738 |
| 5 1 2 5 | 6 3 1 1 | 12 21 | (-) 663 | -0.024608 |
| 8 1 3 5 | 1 3 1 1 | 13 21 | (-) 664 | 0.020407 |
| 2 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.024080 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.198965
Printed all double excitations greater than 0.020323
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.2265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7009 %
Double Excitation Contribution (+/-): 0.1964 % / 1.1027 %
||T1||/||T2|| : 8.7164
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 | 5 | | 0.945622 |
| 6 5 | 2 1 | 12 | | 0.264619 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 2 2 | 4 8 | (-) 95 | -0.040733 |
| 1 1 2 1 | 4 2 1 2 | 8 7 | (-) 86 | 0.034286 |
| 6 1 5 1 | 3 2 1 2 | 13 7 | (-) 91 | -0.024171 |
| 6 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.040230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.198697
Printed all double excitations greater than 0.022796
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
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 0.7042938130 19.1648095427
2 0.8344176878 22.7056602930
3 1.3085154955 35.6065178936
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -105.172173242046213
@@ 3 2 -105.042049367311165
@@ 3 3 -104.567951559531707
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.1648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5134 %
Double Excitation Contribution : 3.4866 %
||T1||/||T2|| : 5.2613
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.976294 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 3 3 1 1 | 8 17 | 216 | 0.040123 |
| 7 5 5 5 | 2 2 1 1 | 12 16 | 207 | -0.041285 |
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.048460 |
| 5 5 3 1 | 1 6 1 1 | 8 6 | 434 | -0.042186 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.071717 |
| 5 5 3 1 | 4 6 1 1 | 11 6 | 437 | -0.046033 |
| 3 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.055039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.196483
Printed all double excitations greater than 0.037345
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.7057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2634 %
Double Excitation Contribution : 3.7366 %
||T1||/||T2|| : 5.0756
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.976915 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 2 1 | 3 5 | 55 | 0.049314 |
| 3 1 1 1 | 2 5 2 1 | 4 5 | 56 | 0.038698 |
| 1 1 3 1 | 2 4 1 1 | 7 4 | 46 | -0.048519 |
| 1 1 3 1 | 3 4 1 1 | 8 4 | 47 | -0.074708 |
| 7 5 5 5 | 2 2 1 1 | 12 16 | 207 | 0.038861 |
| 7 1 1 5 | 1 4 1 1 | 1 22 | 667 | -0.040428 |
| 7 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.045267 |
| 5 1 3 5 | 5 3 1 1 | 12 21 | 663 | 0.046769 |
| 5 1 3 5 | 6 3 1 1 | 13 21 | 664 | -0.040638 |
| 3 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.045331 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.196228
Printed all double excitations greater than 0.038661
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.6065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9276 %
Double Excitation Contribution : 5.0724 %
||T1||/||T2|| : 4.3260
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 | 6 | | 0.957511 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 2 | 2 9 | 106 | -0.087825 |
| 1 1 3 1 | 4 4 1 2 | 9 9 | 113 | 0.049888 |
| 7 1 5 1 | 1 4 1 2 | 11 9 | 115 | 0.075785 |
| 1 5 3 5 | 2 3 1 1 | 7 17 | 215 | -0.057287 |
| 7 5 5 5 | 1 2 1 1 | 11 16 | 206 | 0.058944 |
| 5 5 3 1 | 6 6 1 1 | 13 6 | 439 | 0.061943 |
| 3 5 5 1 | 2 6 1 2 | 15 12 | 531 | 0.051365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.194862
Printed all double excitations greater than 0.045044
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1675
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 0.6044170086 16.4470234452
2 0.8099494184 22.0398448146
3 1.2945496068 35.2264867294
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -105.272050046422251
@@ 3 2 -105.066517636666475
@@ 3 3 -104.581917448268314
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3121 %
Double Excitation Contribution (+/-): 0.1201 % / 0.5679 %
||T1||/||T2|| : 12.0152
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.976871 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 2 2 1 1 | 12 16 | (-) 207 | 0.016903 |
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.022936 |
| 5 5 3 1 | 1 6 1 1 | 8 6 | (-) 434 | 0.020626 |
| 5 5 3 1 | 4 6 1 1 | 11 6 | (-) 437 | 0.019033 |
| 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.023679 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.199311
Printed all double excitations greater than 0.016588
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9674 %
Double Excitation Contribution (+/-): 0.2164 % / 0.8162 %
||T1||/||T2|| : 9.7902
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.983876 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 2 1 | 3 5 | (-) 55 | -0.024601 |
| 1 1 3 1 | 2 4 1 1 | 7 4 | (-) 46 | 0.024145 |
| 7 1 1 5 | 1 4 1 1 | 1 22 | (-) 667 | 0.020407 |
| 7 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.026738 |
| 5 1 3 5 | 5 3 1 1 | 12 21 | (-) 663 | -0.024080 |
| 5 1 3 5 | 6 3 1 1 | 13 21 | (-) 664 | 0.020465 |
| 3 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.024608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.198965
Printed all double excitations greater than 0.020323
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.2265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7009 %
Double Excitation Contribution (+/-): 0.1964 % / 1.1027 %
||T1||/||T2|| : 8.7164
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 | 6 | | 0.945622 |
| 7 5 | 2 1 | 12 | | 0.264619 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 2 | 2 9 | (-) 106 | 0.034286 |
| 1 1 3 1 | 4 4 1 2 | 9 9 | (-) 113 | -0.024171 |
| 7 1 5 1 | 1 4 1 2 | 11 9 | (-) 115 | -0.040733 |
| 7 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.040230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.198697
Printed all double excitations greater than 0.022796
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 748
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 1.1982999033 32.6073990678
2 1.2037096779 32.7546065216
3 1.3394156824 36.4473547516
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -104.678167151749733
@@ 4 2 -104.672757377197769
@@ 4 3 -104.537051372627928
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.6074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5801 %
Double Excitation Contribution : 3.4199 %
||T1||/||T2|| : 5.3142
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 | 5 | | 0.694889 |
| 3 2 | 1 1 | 3 | | 0.694889 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 2 2 | 2 8 | 220 | 0.039387 |
| 3 1 2 1 | 2 2 1 2 | 4 7 | 215 | -0.037704 |
| 3 1 2 1 | 2 3 1 2 | 4 8 | 222 | 0.037831 |
| 2 1 3 1 | 2 3 1 2 | 6 8 | 224 | 0.039474 |
| 4 3 1 3 | 1 1 2 1 | 2 13 | 255 | -0.037704 |
| 4 3 1 3 | 1 2 2 1 | 2 14 | 262 | 0.039387 |
| 3 3 2 3 | 2 2 1 1 | 4 14 | 264 | 0.039474 |
| 8 3 5 3 | 1 1 1 1 | 7 13 | 260 | 0.037831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.196550
Printed all double excitations greater than 0.036986
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.7546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4356 %
Double Excitation Contribution : 3.5644 %
||T1||/||T2|| : 5.2015
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 | 5 | | -0.694388 |
| 3 2 | 1 1 | 3 | | 0.694388 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 2 1 2 | 4 7 | 215 | -0.038060 |
| 2 1 3 1 | 2 3 1 2 | 6 8 | 224 | 0.039867 |
| 4 3 1 3 | 1 1 2 1 | 2 13 | 255 | 0.038060 |
| 3 3 2 3 | 2 2 1 1 | 4 14 | 264 | -0.039867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.196403
Printed all double excitations greater than 0.037759
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.4474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5990 %
Double Excitation Contribution : 99.4010 %
||T1||/||T2|| : 0.0776
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | -0.063388 |
| 8 5 | 1 1 | 7 | | 0.043487 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.744791 |
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.583861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9495
Printed all single excitations greater than 0.015478
Printed all double excitations greater than 0.199400
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1489
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 1.1800495668 32.1107821495
2 1.2057092162 32.8090167286
3 1.3114528382 35.6864470548
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -104.696417488245885
@@ 4 2 -104.670757838822013
@@ 4 3 -104.565014216815001
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.1108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0119 %
Double Excitation Contribution (+/-): 0.1932 % / 0.7949 %
||T1||/||T2|| : 10.0102
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 | 5 | | 0.703494 |
| 3 2 | 1 1 | 3 | | 0.703494 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 2 3 1 2 | 6 8 | (-) 224 | -0.020429 |
| 3 3 2 3 | 2 2 1 1 | 4 14 | (-) 264 | -0.020429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.199009
Printed all double excitations greater than 0.019881
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.8090 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9024 %
Double Excitation Contribution (+/-): 0.2009 % / 0.8966 %
||T1||/||T2|| : 9.4927
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 | 5 | | -0.703212 |
| 3 2 | 1 1 | 3 | | 0.703212 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.008464 |
| 3 2 1 1 | 1 1 2 1 | 3 1 | (-) 3 | 0.008558 |
| 3 2 1 1 | 2 1 2 1 | 4 1 | (-) 4 | -0.005233 |
| 3 2 1 1 | 1 1 1 2 | 1 3 | (+) 27 | 0.008819 |
| 3 2 1 1 | 1 1 1 2 | 1 3 | (-) 27 | 0.008558 |
| 3 2 1 1 | 1 1 2 2 | 3 3 | (-) 29 | 0.004308 |
| 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 30 | -0.004807 |
| 3 2 1 1 | 1 2 1 2 | 1 4 | (-) 40 | -0.005233 |
| 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 42 | -0.004807 |
| 1 2 3 1 | 2 1 1 1 | 7 1 | (-) 7 | 0.009861 |
| 1 2 3 1 | 5 1 1 1 | 10 1 | (+) 10 | 0.004406 |
| 1 2 3 1 | 5 1 1 1 | 10 1 | (-) 10 | -0.009861 |
| 1 2 3 1 | 1 1 1 2 | 6 3 | (-) 32 | -0.007972 |
| 7 2 5 1 | 1 1 1 1 | 11 1 | (+) 11 | 0.008894 |
| 7 2 5 1 | 1 1 1 1 | 11 1 | (-) 11 | -0.014363 |
| 7 2 5 1 | 2 1 1 1 | 12 1 | (+) 12 | -0.005565 |
| 7 2 5 1 | 2 1 1 1 | 12 1 | (-) 12 | 0.010902 |
| 7 2 5 1 | 1 1 1 2 | 11 3 | (-) 37 | -0.016309 |
| 7 2 5 1 | 2 1 1 2 | 12 3 | (-) 38 | 0.007770 |
| 3 1 1 2 | 1 1 1 1 | 1 5 | (+) 53 | -0.004406 |
| 3 1 1 2 | 1 1 1 1 | 1 5 | (-) 53 | -0.009861 |
| 3 1 1 2 | 1 3 2 1 | 3 7 | (-) 81 | -0.007972 |
| 3 1 1 2 | 1 4 1 1 | 1 8 | (-) 92 | -0.009861 |
| 1 1 3 2 | 1 1 1 1 | 6 5 | (-) 58 | 0.004820 |
| 1 1 3 2 | 1 3 1 1 | 6 7 | (-) 84 | 0.005079 |
| 1 1 3 2 | 2 3 1 1 | 7 7 | (-) 85 | -0.004820 |
| 1 1 3 2 | 5 3 1 1 | 10 7 | (-) 88 | 0.004820 |
| 1 1 3 2 | 1 4 1 1 | 6 8 | (-) 97 | 0.004820 |
| 7 1 5 2 | 1 2 1 1 | 11 6 | (+) 76 | 0.004302 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 89 | -0.012392 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | (-) 89 | 0.014444 |
| 7 1 5 2 | 2 3 1 1 | 12 7 | (-) 90 | -0.004703 |
| 3 6 1 5 | 1 1 1 1 | 1 11 | (+) 131 | -0.008894 |
| 3 6 1 5 | 1 1 1 1 | 1 11 | (-) 131 | -0.014363 |
| 3 6 1 5 | 1 1 2 1 | 3 11 | (-) 133 | -0.016309 |
| 3 6 1 5 | 1 2 1 1 | 1 12 | (+) 144 | 0.005565 |
| 3 6 1 5 | 1 2 1 1 | 1 12 | (-) 144 | 0.010902 |
| 3 6 1 5 | 1 2 2 1 | 3 12 | (-) 146 | 0.007770 |
| 4 6 2 5 | 1 1 1 1 | 5 11 | (+) 135 | -0.004302 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 136 | 0.012392 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | (-) 136 | 0.014444 |
| 1 6 3 5 | 1 2 1 1 | 6 12 | (-) 149 | -0.004703 |
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | 0.005778 |
| 4 1 1 1 | 1 2 1 2 | 1 7 | (+) 212 | 0.004406 |
| 4 1 1 1 | 1 2 1 2 | 1 7 | (-) 212 | 0.007862 |
| 4 1 1 1 | 1 2 2 2 | 2 7 | (+) 213 | -0.005141 |
| 4 1 1 1 | 1 3 2 2 | 2 8 | (-) 220 | -0.018117 |
| 4 1 1 1 | 1 4 1 2 | 1 9 | (-) 226 | 0.004493 |
| 4 1 1 1 | 1 4 2 2 | 2 9 | (-) 227 | 0.005425 |
| 3 1 2 1 | 2 2 1 1 | 4 2 | (-) 180 | -0.007862 |
| 3 1 2 1 | 2 2 1 2 | 4 7 | (+) 215 | -0.014934 |
| 3 1 2 1 | 2 2 1 2 | 4 7 | (-) 215 | 0.019419 |
| 3 1 2 1 | 1 3 1 2 | 3 8 | (-) 221 | 0.004417 |
| 3 1 2 1 | 2 3 1 2 | 4 8 | (-) 222 | -0.015856 |
| 2 1 3 1 | 2 2 1 1 | 6 2 | (-) 182 | 0.007862 |
| 2 1 3 1 | 2 1 1 2 | 6 6 | (+) 210 | 0.004428 |
| 2 1 3 1 | 1 2 1 2 | 5 7 | (-) 216 | 0.011029 |
| 2 1 3 1 | 2 3 1 2 | 6 8 | (+) 224 | 0.012834 |
| 2 1 3 1 | 2 3 1 2 | 6 8 | (-) 224 | -0.020396 |
| 8 1 5 1 | 1 1 1 2 | 7 6 | (-) 211 | 0.008467 |
| 8 1 5 1 | 1 2 1 2 | 7 7 | (-) 218 | -0.005234 |
| 8 1 5 1 | 1 3 1 2 | 7 8 | (+) 225 | 0.006532 |
| 8 1 5 1 | 1 3 1 2 | 7 8 | (-) 225 | -0.010734 |
| 3 2 2 2 | 2 2 1 1 | 4 12 | (+) 250 | -0.004428 |
| 2 2 3 2 | 1 2 1 1 | 5 12 | (-) 251 | -0.008467 |
| 2 2 3 2 | 2 2 1 1 | 6 12 | (+) 252 | 0.004406 |
| 2 2 3 2 | 2 2 1 1 | 6 12 | (-) 252 | 0.007862 |
| 8 2 5 2 | 1 2 1 1 | 7 12 | (+) 253 | 0.005141 |
| 4 3 1 3 | 1 1 2 1 | 2 13 | (+) 255 | 0.014934 |
| 4 3 1 3 | 1 1 2 1 | 2 13 | (-) 255 | -0.019419 |
| 4 3 1 3 | 1 2 2 1 | 2 14 | (-) 262 | 0.018117 |
| 3 3 2 3 | 1 1 1 1 | 3 13 | (-) 256 | -0.011029 |
| 3 3 2 3 | 1 2 1 1 | 3 14 | (-) 263 | -0.004417 |
| 3 3 2 3 | 2 2 1 1 | 4 14 | (+) 264 | -0.012834 |
| 3 3 2 3 | 2 2 1 1 | 4 14 | (-) 264 | 0.020396 |
| 2 3 3 3 | 1 1 1 1 | 5 13 | (-) 258 | 0.005234 |
| 2 3 3 3 | 1 2 1 1 | 5 14 | (+) 265 | -0.006532 |
| 2 3 3 3 | 1 2 1 1 | 5 14 | (-) 265 | 0.010734 |
| 2 3 3 3 | 2 2 1 1 | 6 14 | (-) 266 | -0.004493 |
| 8 3 5 3 | 1 1 1 1 | 7 13 | (-) 260 | 0.015856 |
| 8 3 5 3 | 1 2 1 1 | 7 14 | (-) 267 | 0.005425 |
| 2 5 3 5 | 1 5 1 1 | 5 19 | (-) 300 | -0.005425 |
| 8 5 5 5 | 1 5 1 1 | 7 19 | (-) 302 | 0.005425 |
| 8 6 2 1 | 1 1 1 2 | 7 4 | (-) 361 | -0.004301 |
| 5 6 3 1 | 1 1 1 2 | 8 4 | (-) 362 | -0.005031 |
| 3 6 5 1 | 1 1 1 1 | 14 1 | (-) 323 | -0.005358 |
| 3 6 5 1 | 1 2 1 1 | 14 2 | (-) 338 | 0.004793 |
| 3 6 5 1 | 1 1 1 2 | 14 4 | (-) 368 | -0.018462 |
| 3 6 5 1 | 1 2 1 2 | 14 5 | (-) 383 | 0.009920 |
| 7 5 1 2 | 1 2 2 1 | 4 8 | (-) 418 | -0.004301 |
| 7 5 1 2 | 1 3 2 1 | 4 9 | (-) 433 | -0.005031 |
| 7 2 1 5 | 1 1 1 1 | 1 14 | (-) 505 | -0.005358 |
| 7 2 1 5 | 2 1 1 1 | 2 14 | (-) 506 | 0.004793 |
| 7 2 1 5 | 1 1 2 1 | 4 14 | (-) 508 | -0.018462 |
| 7 2 1 5 | 2 1 2 1 | 5 14 | (-) 509 | 0.009920 |
| 3 2 5 5 | 2 1 1 1 | 15 14 | (-) 519 | -0.006844 |
| 3 2 5 5 | 1 2 1 1 | 14 15 | (-) 533 | -0.006844 |
| 8 5 1 1 | 1 2 2 2 | 2 8 | (-) 599 | -0.007601 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | -0.005551 |
| 7 5 2 1 | 3 4 1 2 | 5 10 | (-) 620 | 0.007064 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.004856 |
| 4 5 5 1 | 1 1 1 2 | 9 7 | (+) 597 | -0.006089 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.004856 |
| 6 6 3 2 | 3 3 1 1 | 8 15 | (-) 668 | 0.007601 |
| 6 7 3 3 | 2 2 1 1 | 7 17 | (+) 685 | -0.006089 |
| 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | 0.005551 |
| 6 7 3 3 | 3 2 1 1 | 8 17 | (-) 686 | -0.007064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9994
Printed all single excitations greater than 0.198899
Printed all double excitations greater than 0.004191
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.6864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0254 %
Double Excitation Contribution (+/-): 2.3570 % / 97.6176 %
||T1||/||T2|| : 0.0159
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 | 5 | | -0.011138 |
| 3 2 | 1 1 | 3 | | 0.011138 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | -0.728753 |
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.574304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9280
Printed all single excitations greater than 0.003188
Printed all double excitations greater than 0.199975
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 936
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 0.8346482437 22.7119340398
2 0.9294383470 25.2913039592
3 1.0148937222 27.6166630082
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -105.041818811350396
@@ 5 2 -104.947028708080850
@@ 5 3 -104.861573332823085
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.7119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7443 %
Double Excitation Contribution : 4.2557 %
||T1||/||T2|| : 4.7432
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 19 | | -0.426557 |
| 5 1 | 1 2 | 7 | | 0.873358 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 1 2 2 | 11 6 | 126 | -0.091849 |
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.099591 |
| 5 5 1 5 | 1 3 2 1 | 7 17 | 375 | -0.047111 |
| 5 5 1 5 | 4 4 1 1 | 4 18 | 395 | -0.043450 |
| 1 5 5 5 | 3 2 1 1 | 21 16 | 366 | 0.051015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.195698
Printed all double excitations greater than 0.041259
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.2913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6219 %
Double Excitation Contribution : 4.3781 %
||T1||/||T2|| : 4.6734
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 19 | | 0.883502 |
| 5 1 | 1 2 | 7 | | 0.413175 |
+-----------------------------------------------------------------------------+
| 6 2 2 2 | 1 2 1 1 | 13 12 | 266 | -0.043557 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | 246 | 0.051798 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | 306 | 0.051798 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | 326 | -0.043557 |
| 5 5 1 5 | 1 3 2 1 | 7 17 | 375 | 0.090960 |
| 7 5 3 5 | 3 3 1 1 | 18 17 | 386 | -0.051398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.195573
Printed all double excitations greater than 0.041848
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.6167 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6830 %
Double Excitation Contribution : 4.3170 %
||T1||/||T2|| : 4.7079
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 1 | 20 | | 0.898910 |
| 6 2 | 1 1 | 13 | | 0.266333 |
| 7 3 | 1 1 | 16 | | 0.266333 |
+-----------------------------------------------------------------------------+
| 1 5 5 5 | 1 3 1 1 | 19 17 | 387 | -0.079696 |
| 2 6 5 5 | 2 2 1 1 | 15 12 | 640 | 0.069676 |
| 3 7 5 5 | 2 2 1 1 | 15 12 | 835 | 0.069676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.195635
Printed all double excitations greater than 0.041555
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1849
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 0.7547955614 20.5390320213
2 0.9163487987 24.9351192307
3 0.9735588066 26.4918827383
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -105.121671493661765
@@ 5 2 -104.960118256401657
@@ 5 3 -104.902908248430009
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 : 99.4658 %
Double Excitation Contribution (+/-): 0.0995 % / 0.4347 %
||T1||/||T2|| : 13.6450
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 19 | | -0.590200 |
| 5 1 | 1 2 | 7 | | 0.773884 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 1 2 2 | 11 6 | (-) 126 | 0.015993 |
| 5 1 1 1 | 6 1 2 2 | 12 6 | (-) 127 | 0.016127 |
| 1 1 5 1 | 2 1 1 2 | 20 6 | (-) 135 | -0.015803 |
| 1 1 5 1 | 3 1 1 2 | 21 6 | (-) 136 | -0.014851 |
| 6 1 1 2 | 3 2 2 1 | 6 6 | (+) 541 | -0.014673 |
| 7 1 1 3 | 1 2 2 1 | 4 7 | (+) 749 | -0.014673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.199465
Printed all double excitations greater than 0.014618
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.9351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5542 %
Double Excitation Contribution (+/-): 0.3016 % / 1.1443 %
||T1||/||T2|| : 8.2562
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 19 | | 0.793679 |
| 5 1 | 1 2 | 7 | | 0.593346 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 1 2 2 | 11 6 | (-) 126 | 0.030963 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.024675 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.024882 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | 0.024882 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.024675 |
| 1 5 5 5 | 3 2 1 1 | 21 16 | (-) 366 | 0.033075 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.198549
Printed all double excitations greater than 0.024048
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.4919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0239 %
Double Excitation Contribution (+/-): 0.1666 % / 0.8095 %
||T1||/||T2|| : 10.0724
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 1 | 20 | | 0.841425 |
| 6 2 | 1 1 | 13 | | -0.334533 |
| 7 3 | 1 1 | 16 | | -0.334533 |
+-----------------------------------------------------------------------------+
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.020884 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | -0.020884 |
| 2 6 5 5 | 2 2 1 1 | 15 12 | (-) 640 | -0.020866 |
| 3 7 5 5 | 2 2 1 1 | 15 12 | (-) 835 | -0.020866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.199022
Printed all double excitations greater than 0.019759
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 836
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 0.6847303166 18.6324597252
2 0.8067952614 21.9540158369
3 1.2462443108 33.9120327600
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -105.191736738465096
@@ 6 2 -105.069671793655630
@@ 6 3 -104.630222744287607
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.6325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3568 %
Double Excitation Contribution : 3.6432 %
||T1||/||T2|| : 5.1428
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 4 | | 0.963497 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.065137 |
| 1 1 5 2 | 1 4 1 1 | 19 8 | 180 | -0.043294 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.044642 |
| 5 4 1 3 | 6 1 2 1 | 12 10 | 219 | -0.039593 |
| 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.056611 |
| 6 1 1 1 | 3 5 2 1 | 6 5 | 365 | -0.056023 |
| 5 1 2 1 | 1 5 1 1 | 7 5 | 366 | -0.042753 |
| 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.044679 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.196323
Printed all double excitations greater than 0.038174
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7352 %
Double Excitation Contribution : 3.2648 %
||T1||/||T2|| : 5.4433
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 14 | | 0.974092 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 4 2 1 | 11 8 | 172 | -0.040057 |
| 6 1 2 2 | 2 5 1 1 | 14 9 | 198 | 0.046236 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.045780 |
| 5 4 1 3 | 4 1 1 1 | 4 10 | 211 | -0.040288 |
| 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | 0.038433 |
| 1 6 5 5 | 2 1 1 1 | 20 11 | 250 | -0.066072 |
| 6 5 1 5 | 2 5 2 1 | 5 19 | 574 | 0.040076 |
| 6 5 1 5 | 3 5 2 1 | 6 19 | 575 | 0.037019 |
| 5 5 2 5 | 6 4 1 1 | 12 18 | 566 | -0.049928 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.196708
Printed all double excitations greater than 0.036137
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.9120 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1166 %
Double Excitation Contribution : 4.8834 %
||T1||/||T2|| : 4.4133
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 | 7 | | 0.968865 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.056098 |
| 6 1 1 1 | 3 4 2 2 | 6 9 | 425 | -0.081231 |
| 5 1 2 1 | 5 4 1 2 | 11 9 | 430 | 0.050058 |
| 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.057654 |
| 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | 0.095613 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.195055
Printed all double excitations greater than 0.044197
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1657
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 0.6286624708 17.1067760316
2 0.7963380682 21.6694611356
3 1.2323061166 33.5327552031
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -105.247804584251540
@@ 6 2 -105.080128986834666
@@ 6 3 -104.644160938463770
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.1068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1775 %
Double Excitation Contribution (+/-): 0.1657 % / 0.6569 %
||T1||/||T2|| : 10.9807
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 4 | | 0.969310 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 1 4 1 1 | 19 8 | (-) 180 | -0.019227 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.023542 |
| 5 4 1 3 | 6 1 2 1 | 12 10 | (-) 219 | -0.020799 |
| 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.023093 |
| 6 1 1 1 | 3 5 2 1 | 6 5 | (-) 365 | 0.021410 |
| 5 1 2 1 | 1 5 1 1 | 7 5 | (-) 366 | 0.018241 |
| 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | -0.019002 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.199176
Printed all double excitations greater than 0.018139
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.6695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1483 %
Double Excitation Contribution (+/-): 0.1363 % / 0.7154 %
||T1||/||T2|| : 10.7892
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 14 | | 0.981725 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 4 2 1 | 11 8 | (-) 172 | -0.020190 |
| 6 1 2 2 | 2 5 1 1 | 14 9 | (-) 198 | 0.023502 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.023904 |
| 5 4 1 3 | 4 1 1 1 | 4 10 | (-) 211 | -0.020273 |
| 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.021012 |
| 5 5 2 5 | 6 4 1 1 | 12 18 | (-) 566 | 0.030173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.199146
Printed all double excitations greater than 0.018458
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.5328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6354 %
Double Excitation Contribution (+/-): 0.2650 % / 1.0996 %
||T1||/||T2|| : 8.5017
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 | 7 | | 0.982226 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 3 4 2 2 | 6 9 | (+) 425 | -0.028049 |
| 6 1 1 1 | 3 4 2 2 | 6 9 | (-) 425 | 0.042502 |
| 5 1 2 1 | 5 4 1 2 | 11 9 | (-) 430 | -0.026424 |
| 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.034055 |
| 2 1 5 1 | 2 4 1 2 | 15 9 | (-) 434 | -0.034874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198631
Printed all double excitations greater than 0.023364
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 836
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 0.6847303166 18.6324597255
2 0.8067952614 21.9540158372
3 1.2462443107 33.9120327586
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -105.191736738451368
@@ 7 2 -105.069671793646080
@@ 7 3 -104.630222744340386
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.6325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3568 %
Double Excitation Contribution : 3.6432 %
||T1||/||T2|| : 5.1428
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 4 | | 0.963497 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.044642 |
| 5 1 1 3 | 6 5 2 1 | 12 10 | 219 | -0.043294 |
| 1 1 5 3 | 1 3 1 1 | 19 8 | 180 | -0.039593 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.065137 |
| 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.056611 |
| 7 1 1 1 | 3 5 2 1 | 6 5 | 470 | -0.056023 |
| 8 1 2 1 | 1 5 1 1 | 7 5 | 471 | -0.042753 |
| 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.044679 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.196323
Printed all double excitations greater than 0.038174
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7352 %
Double Excitation Contribution : 3.2648 %
||T1||/||T2|| : 5.4433
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 14 | | 0.974092 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 3 2 1 | 11 8 | 172 | -0.040288 |
| 5 1 1 3 | 4 5 1 1 | 4 10 | 211 | -0.040057 |
| 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.045780 |
| 1 1 5 3 | 3 2 1 1 | 21 7 | 159 | 0.046236 |
| 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | 0.038433 |
| 1 7 5 5 | 2 1 1 1 | 20 11 | 250 | -0.066072 |
| 7 5 1 5 | 2 5 2 1 | 5 19 | 679 | 0.040076 |
| 7 5 1 5 | 3 5 2 1 | 6 19 | 680 | 0.037019 |
| 5 5 3 5 | 5 4 1 1 | 12 18 | 671 | -0.049928 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.196708
Printed all double excitations greater than 0.036137
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.9120 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1166 %
Double Excitation Contribution : 4.8834 %
||T1||/||T2|| : 4.4133
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 | 8 | | 0.968865 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.056098 |
| 5 1 3 1 | 4 5 1 2 | 11 10 | 550 | -0.081231 |
| 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.057654 |
| 7 2 1 2 | 3 1 1 1 | 3 11 | 557 | 0.050058 |
| 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | 0.095613 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.195055
Printed all double excitations greater than 0.044197
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1657
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 0.6286624708 17.1067760313
2 0.7963380682 21.6694611359
3 1.2323061165 33.5327552012
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -105.247804584265097
@@ 7 2 -105.080128986824761
@@ 7 3 -104.644160938532664
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.1068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1775 %
Double Excitation Contribution (+/-): 0.1657 % / 0.6569 %
||T1||/||T2|| : 10.9807
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 4 | | 0.969310 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.023542 |
| 5 1 1 3 | 6 5 2 1 | 12 10 | (-) 219 | -0.019227 |
| 1 1 5 3 | 1 3 1 1 | 19 8 | (-) 180 | -0.020799 |
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.023093 |
| 7 1 1 1 | 3 5 2 1 | 6 5 | (-) 470 | 0.021410 |
| 8 1 2 1 | 1 5 1 1 | 7 5 | (-) 471 | 0.018241 |
| 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | -0.019002 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.199176
Printed all double excitations greater than 0.018139
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.6695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1483 %
Double Excitation Contribution (+/-): 0.1363 % / 0.7154 %
||T1||/||T2|| : 10.7892
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 14 | | 0.981725 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 3 2 1 | 11 8 | (-) 172 | -0.020273 |
| 5 1 1 3 | 4 5 1 1 | 4 10 | (-) 211 | -0.020190 |
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.023904 |
| 1 1 5 3 | 3 2 1 1 | 21 7 | (-) 159 | 0.023502 |
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.021012 |
| 5 5 3 5 | 5 4 1 1 | 12 18 | (-) 671 | 0.030173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.199146
Printed all double excitations greater than 0.018458
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.5328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6354 %
Double Excitation Contribution (+/-): 0.2650 % / 1.0996 %
||T1||/||T2|| : 8.5017
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 | 8 | | 0.982226 |
+-----------------------------------------------------------------------------+
| 5 1 3 1 | 4 5 1 2 | 11 10 | (+) 550 | -0.028049 |
| 5 1 3 1 | 4 5 1 2 | 11 10 | (-) 550 | 0.042502 |
| 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.034055 |
| 7 2 1 2 | 3 1 1 1 | 3 11 | (-) 557 | -0.026424 |
| 7 2 1 2 | 2 1 2 1 | 5 11 | (-) 559 | -0.034874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198631
Printed all double excitations greater than 0.023364
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 740
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 1.0468263830 28.4855949090
2 1.0487884807 28.5389863023
3 1.4478856375 39.3989723736
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -104.829640672061089
@@ 8 2 -104.827678574399442
@@ 8 3 -104.428581417580915
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.4856 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2751 %
Double Excitation Contribution : 3.7249 %
||T1||/||T2|| : 5.0839
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 | 6 | | 0.686157 |
| 7 2 | 1 1 | 3 | | 0.686157 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.065030 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.065030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.196240
Printed all double excitations greater than 0.038600
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.5390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4655 %
Double Excitation Contribution : 2.5345 %
||T1||/||T2|| : 6.2013
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 | 6 | | 0.688607 |
| 7 2 | 1 1 | 3 | | -0.688607 |
+-----------------------------------------------------------------------------+
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | 0.037716 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.033631 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | -0.032785 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.037716 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.032785 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.033631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.197449
Printed all double excitations greater than 0.031840
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.3990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0084 %
Double Excitation Contribution : 99.9916 %
||T1||/||T2|| : 0.0092
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 | 6 | | 0.006490 |
| 7 2 | 1 1 | 3 | | -0.006490 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.272803 |
| 5 3 2 1 | 6 1 1 2 | 12 3 | 203 | 0.393820 |
| 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | 0.490785 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.272803 |
| 5 2 3 1 | 5 1 1 2 | 12 3 | 398 | -0.393820 |
| 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | -0.490785 |
+=============================================================================+
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: 1471
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 1.0190589249 27.7300039378
2 1.0433852272 28.3919562971
3 1.3338533414 36.2959957513
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -104.857408130170668
@@ 8 2 -104.833081827835585
@@ 8 3 -104.542613713709898
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.7300 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2811 %
Double Excitation Contribution (+/-): 0.1593 % / 0.5596 %
||T1||/||T2|| : 11.7517
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 | 6 | | 0.689730 |
| 7 2 | 1 1 | 3 | | 0.689730 |
+-----------------------------------------------------------------------------+
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | 0.018594 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | 0.018594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.199280
Printed all double excitations greater than 0.016957
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.3920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8345 %
Double Excitation Contribution (+/-): 0.2036 % / 0.9619 %
||T1||/||T2|| : 9.2087
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 | 6 | | -0.692856 |
| 7 2 | 1 1 | 3 | | 0.692856 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.034812 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.034812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.198831
Printed all double excitations greater than 0.021592
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.2960 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.6354 %
Double Excitation Contribution (+/-): 0.5711 % / 96.7935 %
||T1||/||T2|| : 0.1645
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 9 | | 0.142066 |
| 8 1 | 1 2 | 2 | | -0.078085 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.655869 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.655869 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9416
Printed all single excitations greater than 0.032468
Printed all double excitations greater than 0.197347
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 20
Number of t2 amplitudes : 981
Total number of amplitudes in ccsd : 1001
Iter. 1: Coupled cluster RSTAR energy : -105.8764670550632871
Iter. 1: Coupled cluster CC3 energy : -105.8798439704957843
Iter. 2: Coupled cluster CC3 energy : -105.8799990298626454
Iter. 3: Coupled cluster CC3 energy : -105.8800555159536572
Iter. 4: Coupled cluster CC3 energy : -105.8800571835447926
Iter. 5: Coupled cluster CC3 energy : -105.8800567179063705
Iter. 6: Coupled cluster CC3 energy : -105.8800567198698985
CC3 energy converged to within 0.10D-07 is -105.880056719870
Final 2-norm of the CC vector function: 2.71380022D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -105.6634351912
Total RSTAR energy: -105.8764670551
Total CC3 energy: -105.8800567199
+--------------------------------------------+
! 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: 1001
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= 1.064119
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8522738721 23.1915517864
2 0.9529713370 25.9316691914
3 1.0641817621 28.9578587969
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -105.027782847750572
@@ 1 2 -104.927085382897715
@@ 1 3 -104.815874957799238
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.1916 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9769 %
Double Excitation Contribution : 4.0231 %
||T1||/||T2|| : 4.8843
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | 0.956757 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | -0.072804 |
| 5 1 5 1 | 1 2 1 2 | 15 7 | 112 | -0.041793 |
| 5 5 5 5 | 1 1 1 1 | 15 15 | 120 | 0.073009 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.047242 |
| 6 5 2 1 | 2 1 1 2 | 14 7 | 518 | -0.041468 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.047242 |
| 7 5 3 1 | 2 1 1 2 | 17 7 | 563 | -0.041468 |
| 1 5 5 1 | 2 1 1 2 | 20 7 | 617 | -0.047000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.195936
Printed all double excitations greater than 0.040116
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.9317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1869 %
Double Excitation Contribution : 4.8131 %
||T1||/||T2|| : 4.4471
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | 0.942755 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 6 6 | 21 | -0.078472 |
| 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | 0.062928 |
| 1 5 5 1 | 1 1 1 2 | 19 7 | 598 | 0.063488 |
| 1 6 5 2 | 1 1 1 1 | 19 13 | 604 | 0.057402 |
| 1 6 5 2 | 1 2 1 1 | 19 14 | 605 | -0.045314 |
| 1 7 5 3 | 1 1 1 1 | 19 16 | 607 | 0.057402 |
| 1 7 5 3 | 1 2 1 1 | 19 17 | 608 | -0.045314 |
| 1 1 5 5 | 2 1 1 1 | 20 19 | 629 | -0.058010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.195128
Printed all double excitations greater than 0.043878
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.9579 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3025 %
Double Excitation Contribution : 4.6975 %
||T1||/||T2|| : 4.5042
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 7 | | 0.963046 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 2 1 2 | 15 7 | 112 | 0.046140 |
| 6 2 5 1 | 1 1 1 2 | 11 3 | 268 | 0.064197 |
| 7 3 5 1 | 1 1 1 2 | 11 3 | 359 | 0.064197 |
| 1 6 5 2 | 2 1 1 1 | 20 13 | 623 | 0.051484 |
| 1 7 5 3 | 2 1 1 1 | 20 16 | 626 | 0.051484 |
| 1 1 5 5 | 2 2 1 1 | 20 20 | 630 | -0.055067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.195246
Printed all double excitations greater than 0.043348
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= 1.064182
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.852274 23.191553
2 0.952971 25.931670
3 1.064182 28.957860
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 -104.815874911178625
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.1916 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9769 %
Double Excitation Contribution : 4.0231 %
||T1||/||T2|| : 4.8843
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | 0.956757 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | -0.072804 |
| 5 1 5 1 | 1 2 1 2 | 15 7 | 112 | -0.041793 |
| 5 5 5 5 | 1 1 1 1 | 15 15 | 120 | 0.073009 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.047242 |
| 6 5 2 1 | 2 1 1 2 | 14 7 | 518 | -0.041468 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.047242 |
| 7 5 3 1 | 2 1 1 2 | 17 7 | 563 | -0.041468 |
| 1 5 5 1 | 2 1 1 2 | 20 7 | 617 | -0.047000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.195936
Printed all double excitations greater than 0.040116
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.9317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1869 %
Double Excitation Contribution : 4.8131 %
||T1||/||T2|| : 4.4471
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | 0.942755 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 6 6 | 21 | -0.078472 |
| 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | 0.062928 |
| 1 5 5 1 | 1 1 1 2 | 19 7 | 598 | 0.063488 |
| 1 6 5 2 | 1 1 1 1 | 19 13 | 604 | 0.057402 |
| 1 6 5 2 | 1 2 1 1 | 19 14 | 605 | -0.045314 |
| 1 7 5 3 | 1 1 1 1 | 19 16 | 607 | 0.057402 |
| 1 7 5 3 | 1 2 1 1 | 19 17 | 608 | -0.045314 |
| 1 1 5 5 | 2 1 1 1 | 20 19 | 629 | -0.058010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.195128
Printed all double excitations greater than 0.043878
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.9579 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3025 %
Double Excitation Contribution : 4.6975 %
||T1||/||T2|| : 4.5042
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 7 | | 0.963046 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 2 1 2 | 15 7 | 112 | 0.046140 |
| 6 2 5 1 | 1 1 1 2 | 11 3 | 268 | 0.064197 |
| 7 3 5 1 | 1 1 1 2 | 11 3 | 359 | 0.064197 |
| 1 6 5 2 | 2 1 1 1 | 20 13 | 623 | 0.051484 |
| 1 7 5 3 | 2 1 1 1 | 20 16 | 626 | 0.051484 |
| 1 1 5 5 | 2 2 1 1 | 20 20 | 630 | -0.055067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.195246
Printed all double excitations greater than 0.043348
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= 0.952971
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.852229 23.190342
2 0.952968 25.931567
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 -104.927089135486611
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.1903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9923 %
Double Excitation Contribution : 4.0077 %
||T1||/||T2|| : 4.8940
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | 0.956812 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | -0.072658 |
| 5 1 5 1 | 1 2 1 2 | 15 7 | 112 | -0.041708 |
| 5 5 5 5 | 1 1 1 1 | 15 15 | 120 | 0.072774 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.047067 |
| 6 5 2 1 | 2 1 1 2 | 14 7 | 518 | -0.041411 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.047067 |
| 7 5 3 1 | 2 1 1 2 | 17 7 | 563 | -0.041411 |
| 1 5 5 1 | 2 1 1 2 | 20 7 | 617 | -0.046903 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.195951
Printed all double excitations greater than 0.040039
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.9316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2097 %
Double Excitation Contribution : 4.7903 %
||T1||/||T2|| : 4.4582
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | 0.942862 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 6 6 | 21 | -0.078257 |
| 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | 0.062711 |
| 1 5 5 1 | 1 1 1 2 | 19 7 | 598 | 0.063357 |
| 1 6 5 2 | 1 1 1 1 | 19 13 | 604 | 0.057230 |
| 1 6 5 2 | 1 2 1 1 | 19 14 | 605 | -0.045267 |
| 1 7 5 3 | 1 1 1 1 | 19 16 | 607 | 0.057230 |
| 1 7 5 3 | 1 2 1 1 | 19 17 | 608 | -0.045267 |
| 1 1 5 5 | 2 1 1 1 | 20 19 | 629 | -0.057889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.195151
Printed all double excitations greater than 0.043774
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.852229
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.852193 23.189361
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 -105.027863345157357
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.1894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0053 %
Double Excitation Contribution : 3.9947 %
||T1||/||T2|| : 4.9024
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | 0.956887 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | -0.072526 |
| 5 1 5 1 | 1 2 1 2 | 15 7 | 112 | -0.041640 |
| 5 5 5 5 | 1 1 1 1 | 15 15 | 120 | 0.072569 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.046923 |
| 6 5 2 1 | 2 1 1 2 | 14 7 | 518 | -0.041366 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.046923 |
| 7 5 3 1 | 2 1 1 2 | 17 7 | 563 | -0.041366 |
| 1 5 5 1 | 2 1 1 2 | 20 7 | 617 | -0.046824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.195965
Printed all double excitations greater than 0.039973
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1982
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= 0.993841
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7445195823 20.2594084048
2 0.9264360229 25.2096065638
3 0.9946875430 27.0668249028
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -105.135537137607827
@@ 1 2 -104.953620697018295
@@ 1 3 -104.885369176821314
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.2594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4313 %
Double Excitation Contribution (+/-): 0.1461 % / 0.4226 %
||T1||/||T2|| : 13.2223
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | -0.476608 |
| 5 5 | 1 1 | 15 | | 0.855336 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 15 6 | (+) 111 | -0.022309 |
| 5 1 5 1 | 1 2 1 2 | 15 7 | (-) 112 | 0.016127 |
| 5 5 5 5 | 2 1 1 1 | 16 15 | (-) 135 | 0.015601 |
| 1 5 5 1 | 2 1 1 2 | 20 7 | (-) 617 | -0.018606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.199430
Printed all double excitations greater than 0.015083
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.2096 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2903 %
Double Excitation Contribution (+/-): 0.3785 % / 1.3311 %
||T1||/||T2|| : 7.5823
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | 0.858370 |
| 5 5 | 1 1 | 15 | | 0.485667 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 15 6 | (-) 111 | 0.053742 |
| 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.029392 |
| 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.029392 |
| 1 1 5 5 | 2 1 1 1 | 20 19 | (-) 629 | -0.028438 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.198283
Printed all double excitations greater than 0.026151
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.0668 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5436 %
Double Excitation Contribution (+/-): 0.4203 % / 1.0362 %
||T1||/||T2|| : 8.2256
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 7 | | 0.964384 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 7 6 | (-) 27 | 0.031244 |
| 6 2 5 1 | 1 1 1 2 | 11 3 | (+) 268 | 0.027888 |
| 6 2 5 1 | 1 1 1 2 | 11 3 | (-) 268 | 0.028019 |
| 7 3 5 1 | 1 1 1 2 | 11 3 | (+) 359 | 0.027888 |
| 7 3 5 1 | 1 1 1 2 | 11 3 | (-) 359 | 0.028019 |
| 1 6 5 2 | 2 1 1 1 | 20 13 | (-) 623 | -0.026092 |
| 1 7 5 3 | 2 1 1 1 | 20 16 | (-) 626 | -0.026092 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.198538
Printed all double excitations greater than 0.024137
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= 0.994688
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.744520 20.259427
2 0.926438 25.209649
3 0.994689 27.066857
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 -104.885368013399500
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.2594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4313 %
Double Excitation Contribution (+/-): 0.1461 % / 0.4226 %
||T1||/||T2|| : 13.2223
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | -0.476608 |
| 5 5 | 1 1 | 15 | | 0.855335 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 15 6 | (+) 111 | -0.022309 |
| 5 1 5 1 | 1 2 1 2 | 15 7 | (-) 112 | 0.016127 |
| 5 5 5 5 | 2 1 1 1 | 16 15 | (-) 135 | 0.015601 |
| 1 5 5 1 | 2 1 1 2 | 20 7 | (-) 617 | -0.018606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.199430
Printed all double excitations greater than 0.015083
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.2096 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2903 %
Double Excitation Contribution (+/-): 0.3785 % / 1.3311 %
||T1||/||T2|| : 7.5823
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | 0.858369 |
| 5 5 | 1 1 | 15 | | 0.485669 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 15 6 | (-) 111 | 0.053742 |
| 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.029392 |
| 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.029392 |
| 1 1 5 5 | 2 1 1 1 | 20 19 | (-) 629 | -0.028438 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.198283
Printed all double excitations greater than 0.026151
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.0669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5436 %
Double Excitation Contribution (+/-): 0.4203 % / 1.0362 %
||T1||/||T2|| : 8.2256
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 7 | | 0.964384 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 7 6 | (-) 27 | 0.031244 |
| 6 2 5 1 | 1 1 1 2 | 11 3 | (+) 268 | 0.027888 |
| 6 2 5 1 | 1 1 1 2 | 11 3 | (-) 268 | 0.028019 |
| 7 3 5 1 | 1 1 1 2 | 11 3 | (+) 359 | 0.027888 |
| 7 3 5 1 | 1 1 1 2 | 11 3 | (-) 359 | 0.028019 |
| 1 6 5 2 | 2 1 1 1 | 20 13 | (-) 623 | -0.026092 |
| 1 7 5 3 | 2 1 1 1 | 20 16 | (-) 626 | -0.026092 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.198538
Printed all double excitations greater than 0.024137
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= 0.926438
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.744490 20.258610
2 0.926433 25.209534
Converged root to diff. 0.000004 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -104.953623379083098
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.2586 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4323 %
Double Excitation Contribution (+/-): 0.1457 % / 0.4220 %
||T1||/||T2|| : 13.2339
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | -0.476625 |
| 5 5 | 1 1 | 15 | | 0.855336 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 15 6 | (+) 111 | -0.022277 |
| 5 1 5 1 | 1 2 1 2 | 15 7 | (-) 112 | 0.016103 |
| 5 5 5 5 | 2 1 1 1 | 16 15 | (-) 135 | 0.015596 |
| 1 5 5 1 | 2 1 1 2 | 20 7 | (-) 617 | -0.018584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.199431
Printed all double excitations greater than 0.015070
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.2095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2959 %
Double Excitation Contribution (+/-): 0.3773 % / 1.3267 %
||T1||/||T2|| : 7.5949
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | 0.858411 |
| 5 5 | 1 1 | 15 | | 0.485648 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 15 6 | (-) 111 | 0.053613 |
| 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.029335 |
| 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.029335 |
| 1 1 5 5 | 2 1 1 1 | 20 19 | (-) 629 | -0.028394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.198289
Printed all double excitations greater than 0.026108
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.744490
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.744419 20.256668
Converged root to diff. 0.000071 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -105.135637855776665
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.2567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4348 %
Double Excitation Contribution (+/-): 0.1448 % / 0.4204 %
||T1||/||T2|| : 13.2641
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | -0.476582 |
| 5 5 | 1 1 | 15 | | 0.855389 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 15 6 | (+) 111 | -0.022182 |
| 5 1 5 1 | 1 2 1 2 | 15 7 | (-) 112 | 0.016045 |
| 5 5 5 5 | 2 1 1 1 | 16 15 | (-) 135 | 0.015584 |
| 1 5 5 1 | 2 1 1 2 | 20 7 | (-) 617 | -0.018526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.199434
Printed all double excitations greater than 0.015036
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
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= 1.308515
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7053947011 19.1947662302
2 0.8357279744 22.7413150063
3 1.3071762740 35.5700758210
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -105.174662018808760
@@ 2 2 -105.044328745475397
@@ 2 3 -104.572880445906620
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.1948 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0476 %
Double Excitation Contribution : 3.9524 %
||T1||/||T2|| : 4.9296
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.973853 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 4 3 1 1 | 8 17 | 216 | 0.041327 |
| 6 5 5 5 | 2 2 1 1 | 12 16 | 207 | -0.044966 |
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.079506 |
| 5 5 2 1 | 2 6 1 1 | 8 6 | 434 | -0.048166 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.054427 |
| 5 5 2 1 | 5 6 1 1 | 11 6 | 437 | -0.044374 |
| 2 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.059733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.196008
Printed all double excitations greater than 0.039761
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.7413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7002 %
Double Excitation Contribution : 4.2998 %
||T1||/||T2|| : 4.7177
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.973890 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 2 1 | 3 5 | 55 | 0.054289 |
| 1 1 2 1 | 3 4 1 1 | 7 4 | 46 | -0.051910 |
| 1 1 2 1 | 4 4 1 1 | 8 4 | 47 | -0.081848 |
| 6 5 5 5 | 2 2 1 1 | 12 16 | 207 | 0.043089 |
| 6 1 1 5 | 1 4 1 1 | 1 22 | 667 | -0.042614 |
| 6 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.048736 |
| 5 1 2 5 | 6 3 1 1 | 12 21 | 663 | 0.049940 |
| 8 1 3 5 | 1 3 1 1 | 13 21 | 664 | -0.042192 |
| 2 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.051981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.195653
Printed all double excitations greater than 0.041472
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.5701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4956 %
Double Excitation Contribution : 6.5044 %
||T1||/||T2|| : 3.7913
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 | 5 | | 0.947486 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 2 2 | 4 8 | 95 | 0.082745 |
| 1 1 2 1 | 4 2 1 2 | 8 7 | 86 | -0.095566 |
| 6 1 5 1 | 3 2 1 2 | 13 7 | 91 | 0.054118 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | 215 | -0.085740 |
| 6 5 5 5 | 1 2 1 1 | 11 16 | 206 | 0.070431 |
| 5 5 2 1 | 1 5 1 2 | 7 11 | 508 | 0.054469 |
| 8 5 3 1 | 1 6 1 1 | 13 6 | 439 | 0.077770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.193386
Printed all double excitations greater than 0.051007
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= 1.307176
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.705394 19.194749
2 0.835727 22.741287
3 1.307177 35.570083
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 -104.572880179237899
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.1947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0476 %
Double Excitation Contribution : 3.9524 %
||T1||/||T2|| : 4.9296
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.973853 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 4 3 1 1 | 8 17 | 216 | 0.041327 |
| 6 5 5 5 | 2 2 1 1 | 12 16 | 207 | -0.044966 |
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.079506 |
| 5 5 2 1 | 2 6 1 1 | 8 6 | 434 | -0.048166 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.054427 |
| 5 5 2 1 | 5 6 1 1 | 11 6 | 437 | -0.044374 |
| 2 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.059733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.196008
Printed all double excitations greater than 0.039761
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.7413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7002 %
Double Excitation Contribution : 4.2998 %
||T1||/||T2|| : 4.7177
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.973890 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 2 1 | 3 5 | 55 | 0.054289 |
| 1 1 2 1 | 3 4 1 1 | 7 4 | 46 | -0.051910 |
| 1 1 2 1 | 4 4 1 1 | 8 4 | 47 | -0.081848 |
| 6 5 5 5 | 2 2 1 1 | 12 16 | 207 | 0.043089 |
| 6 1 1 5 | 1 4 1 1 | 1 22 | 667 | -0.042614 |
| 6 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.048736 |
| 5 1 2 5 | 6 3 1 1 | 12 21 | 663 | 0.049940 |
| 8 1 3 5 | 1 3 1 1 | 13 21 | 664 | -0.042192 |
| 2 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.051981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.195653
Printed all double excitations greater than 0.041472
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.5701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4956 %
Double Excitation Contribution : 6.5044 %
||T1||/||T2|| : 3.7913
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 | 5 | | 0.947486 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 2 2 | 4 8 | 95 | 0.082745 |
| 1 1 2 1 | 4 2 1 2 | 8 7 | 86 | -0.095566 |
| 6 1 5 1 | 3 2 1 2 | 13 7 | 91 | 0.054118 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | 215 | -0.085740 |
| 6 5 5 5 | 1 2 1 1 | 11 16 | 206 | 0.070431 |
| 5 5 2 1 | 1 5 1 2 | 7 11 | 508 | 0.054469 |
| 8 5 3 1 | 1 6 1 1 | 13 6 | 439 | 0.077770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.193386
Printed all double excitations greater than 0.051007
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= 0.835727
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.705282 19.191702
2 0.835546 22.736373
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= 0.835546
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.705282 19.191701
2 0.835546 22.736370
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 -105.044510463086681
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.1917 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1059 %
Double Excitation Contribution : 3.8941 %
||T1||/||T2|| : 4.9679
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.974175 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 4 3 1 1 | 8 17 | 216 | 0.041226 |
| 6 5 5 5 | 2 2 1 1 | 12 16 | 207 | -0.044497 |
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.078554 |
| 5 5 2 1 | 2 6 1 1 | 8 6 | 434 | -0.047994 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.053670 |
| 5 5 2 1 | 5 6 1 1 | 11 6 | 437 | -0.044186 |
| 2 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.059135 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.196067
Printed all double excitations greater than 0.039467
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.7364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7757 %
Double Excitation Contribution : 4.2243 %
||T1||/||T2|| : 4.7616
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.974309 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 2 1 | 3 5 | 55 | 0.053487 |
| 1 1 2 1 | 3 4 1 1 | 7 4 | 46 | -0.051331 |
| 1 1 2 1 | 4 4 1 1 | 8 4 | 47 | -0.080882 |
| 6 5 5 5 | 2 2 1 1 | 12 16 | 207 | 0.042525 |
| 6 1 1 5 | 1 4 1 1 | 1 22 | 667 | -0.042444 |
| 6 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.048312 |
| 5 1 2 5 | 6 3 1 1 | 12 21 | 663 | 0.049385 |
| 8 1 3 5 | 1 3 1 1 | 13 21 | 664 | -0.042041 |
| 2 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.051347 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.195730
Printed all double excitations greater than 0.041106
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.705282
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.705258 19.191048
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 -105.174798646700722
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.1910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1193 %
Double Excitation Contribution : 3.8807 %
||T1||/||T2|| : 4.9768
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.974248 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 4 3 1 1 | 8 17 | 216 | 0.041199 |
| 6 5 5 5 | 2 2 1 1 | 12 16 | 207 | -0.044387 |
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.078334 |
| 5 5 2 1 | 2 6 1 1 | 8 6 | 434 | -0.047952 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.053500 |
| 5 5 2 1 | 5 6 1 1 | 11 6 | 437 | -0.044140 |
| 2 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.058998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.196081
Printed all double excitations greater than 0.039399
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1675
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= 1.294550
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6059673030 16.4892090998
2 0.8113024738 22.0766633258
3 1.2935945404 35.2004980508
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -105.274089416901191
@@ 2 2 -105.068754246041749
@@ 2 3 -104.586462179466736
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2315 %
Double Excitation Contribution (+/-): 0.1342 % / 0.6344 %
||T1||/||T2|| : 11.3630
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.976240 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 215 | -0.017814 |
| 6 5 5 5 | 2 2 1 1 | 12 16 | (-) 207 | 0.018473 |
| 5 5 2 1 | 2 6 1 1 | 8 6 | (-) 434 | 0.019789 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.025500 |
| 5 5 2 1 | 5 6 1 1 | 11 6 | (-) 437 | 0.021605 |
| 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.025704 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.199230
Printed all double excitations greater than 0.017533
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8052 %
Double Excitation Contribution (+/-): 0.2546 % / 0.9402 %
||T1||/||T2|| : 9.0936
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.983269 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 2 1 | 3 5 | (-) 55 | -0.027212 |
| 1 1 2 1 | 3 4 1 1 | 7 4 | (-) 46 | 0.026189 |
| 6 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.028515 |
| 5 1 2 5 | 6 3 1 1 | 12 21 | (-) 663 | -0.027043 |
| 2 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.026645 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198802
Printed all double excitations greater than 0.021862
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.2005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3899 %
Double Excitation Contribution (+/-): 0.2408 % / 1.3693 %
||T1||/||T2|| : 7.8171
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 | 5 | | 0.939823 |
| 6 5 | 2 1 | 12 | | 0.277336 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 2 2 | 4 8 | (-) 95 | -0.044774 |
| 1 1 2 1 | 4 2 1 2 | 8 7 | (-) 86 | 0.037588 |
| 6 1 5 1 | 3 2 1 2 | 13 7 | (-) 91 | -0.026390 |
| 6 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.050426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.198383
Printed all double excitations greater than 0.025378
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= 1.293595
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.605966 16.489185
2 0.811301 22.076626
3 1.293594 35.200472
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 -104.586463122911482
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2315 %
Double Excitation Contribution (+/-): 0.1342 % / 0.6344 %
||T1||/||T2|| : 11.3630
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.976240 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 215 | -0.017814 |
| 6 5 5 5 | 2 2 1 1 | 12 16 | (-) 207 | 0.018473 |
| 5 5 2 1 | 2 6 1 1 | 8 6 | (-) 434 | 0.019789 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.025500 |
| 5 5 2 1 | 5 6 1 1 | 11 6 | (-) 437 | 0.021605 |
| 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.025704 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.199230
Printed all double excitations greater than 0.017533
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0766 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8052 %
Double Excitation Contribution (+/-): 0.2546 % / 0.9402 %
||T1||/||T2|| : 9.0936
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.983269 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 2 1 | 3 5 | (-) 55 | -0.027212 |
| 1 1 2 1 | 3 4 1 1 | 7 4 | (-) 46 | 0.026189 |
| 6 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.028515 |
| 5 1 2 5 | 6 3 1 1 | 12 21 | (-) 663 | -0.027043 |
| 2 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.026645 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198802
Printed all double excitations greater than 0.021862
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.2005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3899 %
Double Excitation Contribution (+/-): 0.2408 % / 1.3693 %
||T1||/||T2|| : 7.8171
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 | 5 | | 0.939823 |
| 6 5 | 2 1 | 12 | | 0.277336 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 2 2 | 4 8 | (-) 95 | -0.044774 |
| 1 1 2 1 | 4 2 1 2 | 8 7 | (-) 86 | 0.037588 |
| 6 1 5 1 | 3 2 1 2 | 13 7 | (-) 91 | -0.026390 |
| 6 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.050426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.198383
Printed all double excitations greater than 0.025378
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= 0.811301
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.605816 16.485079
2 0.811152 22.072560
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= 0.811152
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.605815 16.485076
2 0.811152 22.072556
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 -105.068905205672920
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2417 %
Double Excitation Contribution (+/-): 0.1323 % / 0.6260 %
||T1||/||T2|| : 11.4402
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.976320 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 215 | -0.017573 |
| 6 5 5 5 | 2 2 1 1 | 12 16 | (-) 207 | 0.018254 |
| 5 5 2 1 | 2 6 1 1 | 8 6 | (-) 434 | 0.019719 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.025190 |
| 5 5 2 1 | 5 6 1 1 | 11 6 | (-) 437 | 0.021523 |
| 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.025460 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.199240
Printed all double excitations greater than 0.017416
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8272 %
Double Excitation Contribution (+/-): 0.2494 % / 0.9234 %
||T1||/||T2|| : 9.1796
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.983338 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 2 1 | 3 5 | (-) 55 | -0.026783 |
| 1 1 2 1 | 3 4 1 1 | 7 4 | (-) 46 | 0.025848 |
| 6 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.028289 |
| 5 1 2 5 | 6 3 1 1 | 12 21 | (-) 663 | -0.026749 |
| 2 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.026329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.198824
Printed all double excitations greater than 0.021659
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.605815
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.605770 16.483840
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 -105.274286719477701
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2454 %
Double Excitation Contribution (+/-): 0.1317 % / 0.6229 %
||T1||/||T2|| : 11.4682
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.976356 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 215 | -0.017485 |
| 6 5 5 5 | 2 2 1 1 | 12 16 | (-) 207 | 0.018187 |
| 5 5 2 1 | 2 6 1 1 | 8 6 | (-) 434 | 0.019695 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.025076 |
| 5 5 2 1 | 5 6 1 1 | 11 6 | (-) 437 | 0.021489 |
| 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.025365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.199244
Printed all double excitations greater than 0.017374
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
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= 1.308515
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7053947011 19.1947662300
2 0.8357279744 22.7413150061
3 1.3071762739 35.5700758196
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -105.174662018816264
@@ 3 2 -105.044328745483128
@@ 3 3 -104.572880445956471
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.1948 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0476 %
Double Excitation Contribution : 3.9524 %
||T1||/||T2|| : 4.9296
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.973853 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 3 3 1 1 | 8 17 | 216 | 0.041327 |
| 7 5 5 5 | 2 2 1 1 | 12 16 | 207 | -0.044966 |
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.054427 |
| 5 5 3 1 | 1 6 1 1 | 8 6 | 434 | -0.044374 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.079506 |
| 5 5 3 1 | 4 6 1 1 | 11 6 | 437 | -0.048166 |
| 3 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.059733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.196008
Printed all double excitations greater than 0.039761
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.7413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7002 %
Double Excitation Contribution : 4.2998 %
||T1||/||T2|| : 4.7177
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.973890 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 2 1 | 3 5 | 55 | 0.054289 |
| 1 1 3 1 | 2 4 1 1 | 7 4 | 46 | -0.051910 |
| 1 1 3 1 | 3 4 1 1 | 8 4 | 47 | -0.081848 |
| 7 5 5 5 | 2 2 1 1 | 12 16 | 207 | 0.043089 |
| 7 1 1 5 | 1 4 1 1 | 1 22 | 667 | -0.042192 |
| 7 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.048736 |
| 5 1 3 5 | 5 3 1 1 | 12 21 | 663 | 0.051981 |
| 5 1 3 5 | 6 3 1 1 | 13 21 | 664 | -0.042614 |
| 3 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.049940 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.195653
Printed all double excitations greater than 0.041472
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.5701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4956 %
Double Excitation Contribution : 6.5044 %
||T1||/||T2|| : 3.7913
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 | 6 | | 0.947486 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 2 | 2 9 | 106 | -0.095566 |
| 1 1 3 1 | 4 4 1 2 | 9 9 | 113 | 0.054118 |
| 7 1 5 1 | 1 4 1 2 | 11 9 | 115 | 0.082745 |
| 1 5 3 5 | 2 3 1 1 | 7 17 | 215 | -0.085740 |
| 7 5 5 5 | 1 2 1 1 | 11 16 | 206 | 0.070431 |
| 5 5 3 1 | 6 6 1 1 | 13 6 | 439 | 0.077770 |
| 3 5 5 1 | 2 6 1 2 | 15 12 | 531 | 0.054469 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.193386
Printed all double excitations greater than 0.051007
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= 1.307176
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.705394 19.194749
2 0.835727 22.741287
3 1.307177 35.570083
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 -104.572880179287736
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.1947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0476 %
Double Excitation Contribution : 3.9524 %
||T1||/||T2|| : 4.9296
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.973853 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 3 3 1 1 | 8 17 | 216 | 0.041327 |
| 7 5 5 5 | 2 2 1 1 | 12 16 | 207 | -0.044966 |
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.054427 |
| 5 5 3 1 | 1 6 1 1 | 8 6 | 434 | -0.044374 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.079506 |
| 5 5 3 1 | 4 6 1 1 | 11 6 | 437 | -0.048166 |
| 3 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.059733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.196008
Printed all double excitations greater than 0.039761
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.7413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7002 %
Double Excitation Contribution : 4.2998 %
||T1||/||T2|| : 4.7177
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.973890 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 2 1 | 3 5 | 55 | 0.054289 |
| 1 1 3 1 | 2 4 1 1 | 7 4 | 46 | -0.051910 |
| 1 1 3 1 | 3 4 1 1 | 8 4 | 47 | -0.081848 |
| 7 5 5 5 | 2 2 1 1 | 12 16 | 207 | 0.043089 |
| 7 1 1 5 | 1 4 1 1 | 1 22 | 667 | -0.042192 |
| 7 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.048736 |
| 5 1 3 5 | 5 3 1 1 | 12 21 | 663 | 0.051981 |
| 5 1 3 5 | 6 3 1 1 | 13 21 | 664 | -0.042614 |
| 3 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.049940 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.195653
Printed all double excitations greater than 0.041472
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.5701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4956 %
Double Excitation Contribution : 6.5044 %
||T1||/||T2|| : 3.7913
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 | 6 | | 0.947486 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 2 | 2 9 | 106 | -0.095566 |
| 1 1 3 1 | 4 4 1 2 | 9 9 | 113 | 0.054118 |
| 7 1 5 1 | 1 4 1 2 | 11 9 | 115 | 0.082745 |
| 1 5 3 5 | 2 3 1 1 | 7 17 | 215 | -0.085740 |
| 7 5 5 5 | 1 2 1 1 | 11 16 | 206 | 0.070431 |
| 5 5 3 1 | 6 6 1 1 | 13 6 | 439 | 0.077770 |
| 3 5 5 1 | 2 6 1 2 | 15 12 | 531 | 0.054469 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.193386
Printed all double excitations greater than 0.051007
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= 0.835727
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.705282 19.191702
2 0.835546 22.736373
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= 0.835546
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.705282 19.191701
2 0.835546 22.736370
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 -105.044510463090688
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.1917 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1059 %
Double Excitation Contribution : 3.8941 %
||T1||/||T2|| : 4.9679
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.974175 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 3 3 1 1 | 8 17 | 216 | 0.041226 |
| 7 5 5 5 | 2 2 1 1 | 12 16 | 207 | -0.044497 |
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.053670 |
| 5 5 3 1 | 1 6 1 1 | 8 6 | 434 | -0.044186 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.078554 |
| 5 5 3 1 | 4 6 1 1 | 11 6 | 437 | -0.047994 |
| 3 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.059135 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.196067
Printed all double excitations greater than 0.039467
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.7364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7757 %
Double Excitation Contribution : 4.2243 %
||T1||/||T2|| : 4.7616
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.974309 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 2 1 | 3 5 | 55 | 0.053487 |
| 1 1 3 1 | 2 4 1 1 | 7 4 | 46 | -0.051331 |
| 1 1 3 1 | 3 4 1 1 | 8 4 | 47 | -0.080882 |
| 7 5 5 5 | 2 2 1 1 | 12 16 | 207 | 0.042525 |
| 7 1 1 5 | 1 4 1 1 | 1 22 | 667 | -0.042041 |
| 7 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.048312 |
| 5 1 3 5 | 5 3 1 1 | 12 21 | 663 | 0.051347 |
| 5 1 3 5 | 6 3 1 1 | 13 21 | 664 | -0.042444 |
| 3 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.049385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.195730
Printed all double excitations greater than 0.041106
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.705282
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.705258 19.191048
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 -105.174798646706108
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.1910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1193 %
Double Excitation Contribution : 3.8807 %
||T1||/||T2|| : 4.9768
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.974248 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 3 3 1 1 | 8 17 | 216 | 0.041199 |
| 7 5 5 5 | 2 2 1 1 | 12 16 | 207 | -0.044387 |
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.053500 |
| 5 5 3 1 | 1 6 1 1 | 8 6 | 434 | -0.044140 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.078334 |
| 5 5 3 1 | 4 6 1 1 | 11 6 | 437 | -0.047952 |
| 3 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.058998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.196081
Printed all double excitations greater than 0.039399
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1675
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= 1.294550
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6059673030 16.4892090997
2 0.8113024738 22.0766633257
3 1.2935945404 35.2004980497
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -105.274089416901546
@@ 3 2 -105.068754246048115
@@ 3 3 -104.586462179509496
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2315 %
Double Excitation Contribution (+/-): 0.1342 % / 0.6344 %
||T1||/||T2|| : 11.3630
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.976240 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 2 3 1 1 | 7 17 | (-) 215 | -0.017814 |
| 7 5 5 5 | 2 2 1 1 | 12 16 | (-) 207 | 0.018473 |
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.025500 |
| 5 5 3 1 | 1 6 1 1 | 8 6 | (-) 434 | 0.021605 |
| 5 5 3 1 | 4 6 1 1 | 11 6 | (-) 437 | 0.019789 |
| 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.025704 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.199230
Printed all double excitations greater than 0.017533
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8052 %
Double Excitation Contribution (+/-): 0.2546 % / 0.9402 %
||T1||/||T2|| : 9.0936
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.983269 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 2 1 | 3 5 | (-) 55 | -0.027212 |
| 1 1 3 1 | 2 4 1 1 | 7 4 | (-) 46 | 0.026189 |
| 7 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.028515 |
| 5 1 3 5 | 5 3 1 1 | 12 21 | (-) 663 | -0.026645 |
| 3 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.027043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198802
Printed all double excitations greater than 0.021862
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.2005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3899 %
Double Excitation Contribution (+/-): 0.2408 % / 1.3693 %
||T1||/||T2|| : 7.8171
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 | 6 | | 0.939823 |
| 7 5 | 2 1 | 12 | | 0.277336 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 2 | 2 9 | (-) 106 | 0.037588 |
| 1 1 3 1 | 4 4 1 2 | 9 9 | (-) 113 | -0.026390 |
| 7 1 5 1 | 1 4 1 2 | 11 9 | (-) 115 | -0.044774 |
| 7 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.050426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.198383
Printed all double excitations greater than 0.025378
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= 1.293595
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.605966 16.489185
2 0.811301 22.076626
3 1.293594 35.200472
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 -104.586463122954228
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2315 %
Double Excitation Contribution (+/-): 0.1342 % / 0.6344 %
||T1||/||T2|| : 11.3630
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.976240 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 2 3 1 1 | 7 17 | (-) 215 | -0.017814 |
| 7 5 5 5 | 2 2 1 1 | 12 16 | (-) 207 | 0.018473 |
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.025500 |
| 5 5 3 1 | 1 6 1 1 | 8 6 | (-) 434 | 0.021605 |
| 5 5 3 1 | 4 6 1 1 | 11 6 | (-) 437 | 0.019789 |
| 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.025704 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.199230
Printed all double excitations greater than 0.017533
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0766 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8052 %
Double Excitation Contribution (+/-): 0.2546 % / 0.9402 %
||T1||/||T2|| : 9.0936
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.983269 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 2 1 | 3 5 | (-) 55 | -0.027212 |
| 1 1 3 1 | 2 4 1 1 | 7 4 | (-) 46 | 0.026189 |
| 7 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.028515 |
| 5 1 3 5 | 5 3 1 1 | 12 21 | (-) 663 | -0.026645 |
| 3 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.027043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198802
Printed all double excitations greater than 0.021862
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.2005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3899 %
Double Excitation Contribution (+/-): 0.2408 % / 1.3693 %
||T1||/||T2|| : 7.8171
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 | 6 | | 0.939823 |
| 7 5 | 2 1 | 12 | | 0.277336 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 2 | 2 9 | (-) 106 | 0.037588 |
| 1 1 3 1 | 4 4 1 2 | 9 9 | (-) 113 | -0.026390 |
| 7 1 5 1 | 1 4 1 2 | 11 9 | (-) 115 | -0.044774 |
| 7 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.050426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.198383
Printed all double excitations greater than 0.025378
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= 0.811301
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.605816 16.485079
2 0.811152 22.072560
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= 0.811152
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.605815 16.485076
2 0.811152 22.072556
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 -105.068905205676799
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2417 %
Double Excitation Contribution (+/-): 0.1323 % / 0.6260 %
||T1||/||T2|| : 11.4402
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.976320 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 2 3 1 1 | 7 17 | (-) 215 | -0.017573 |
| 7 5 5 5 | 2 2 1 1 | 12 16 | (-) 207 | 0.018254 |
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.025190 |
| 5 5 3 1 | 1 6 1 1 | 8 6 | (-) 434 | 0.021523 |
| 5 5 3 1 | 4 6 1 1 | 11 6 | (-) 437 | 0.019719 |
| 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.025460 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.199240
Printed all double excitations greater than 0.017416
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8272 %
Double Excitation Contribution (+/-): 0.2494 % / 0.9234 %
||T1||/||T2|| : 9.1796
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.983338 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 2 1 | 3 5 | (-) 55 | -0.026783 |
| 1 1 3 1 | 2 4 1 1 | 7 4 | (-) 46 | 0.025848 |
| 7 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.028289 |
| 5 1 3 5 | 5 3 1 1 | 12 21 | (-) 663 | -0.026329 |
| 3 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.026749 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.198824
Printed all double excitations greater than 0.021659
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.605815
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.605770 16.483840
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 -105.274286719479363
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2454 %
Double Excitation Contribution (+/-): 0.1317 % / 0.6229 %
||T1||/||T2|| : 11.4682
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.976356 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 2 3 1 1 | 7 17 | (-) 215 | -0.017485 |
| 7 5 5 5 | 2 2 1 1 | 12 16 | (-) 207 | 0.018187 |
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.025076 |
| 5 5 3 1 | 1 6 1 1 | 8 6 | (-) 434 | 0.021489 |
| 5 5 3 1 | 4 6 1 1 | 11 6 | (-) 437 | 0.019695 |
| 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.025365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.199244
Printed all double excitations greater than 0.017374
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 748
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= 1.339416
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1980332102 32.6001419804
2 1.2035546514 32.7503880357
3 1.2677796635 34.4980395177
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -104.682023509621544
@@ 4 2 -104.676502068515347
@@ 4 3 -104.612277056348560
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.6001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9815 %
Double Excitation Contribution : 4.0185 %
||T1||/||T2|| : 4.8872
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 | 5 | | 0.692733 |
| 3 2 | 1 1 | 3 | | 0.692733 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 2 2 | 2 8 | 220 | 0.042154 |
| 3 1 2 1 | 2 2 1 2 | 4 7 | 215 | -0.042010 |
| 3 1 2 1 | 2 3 1 2 | 4 8 | 222 | 0.040879 |
| 2 1 3 1 | 2 3 1 2 | 6 8 | 224 | 0.043683 |
| 4 3 1 3 | 1 1 2 1 | 2 13 | 255 | -0.042010 |
| 4 3 1 3 | 1 2 2 1 | 2 14 | 262 | 0.042154 |
| 3 3 2 3 | 2 2 1 1 | 4 14 | 264 | 0.043683 |
| 8 3 5 3 | 1 1 1 1 | 7 13 | 260 | 0.040879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.195940
Printed all double excitations greater than 0.040092
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.7504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7706 %
Double Excitation Contribution : 4.2294 %
||T1||/||T2|| : 4.7586
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 | 5 | | -0.691989 |
| 3 2 | 1 1 | 3 | | 0.691989 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 2 1 2 | 4 7 | 215 | -0.042251 |
| 2 1 3 1 | 2 3 1 2 | 6 8 | 224 | 0.043979 |
| 4 3 1 3 | 1 1 2 1 | 2 13 | 255 | 0.042251 |
| 3 3 2 3 | 2 2 1 1 | 4 14 | 264 | -0.043979 |
| 3 6 5 1 | 1 1 1 2 | 14 4 | 368 | -0.045349 |
| 7 2 1 5 | 1 1 2 1 | 4 14 | 508 | 0.045349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.195725
Printed all double excitations greater than 0.041131
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.4980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4502 %
Double Excitation Contribution : 99.5498 %
||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 2 | 2 | | -0.052829 |
| 8 5 | 1 1 | 7 | | 0.039377 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.739418 |
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.599903 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.013420
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
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.267780
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.198034 32.600160
2 1.203556 32.750434
3 1.269228 34.537450
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= 1.269228
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.198034 32.600171
2 1.203557 32.750446
3 1.269199 34.536667
Converged root to diff. 0.000029 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -104.610857528607966
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.6002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9954 %
Double Excitation Contribution : 4.0046 %
||T1||/||T2|| : 4.8960
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 | 5 | | 0.692783 |
| 3 2 | 1 1 | 3 | | 0.692783 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 2 2 | 2 8 | 220 | 0.042087 |
| 3 1 2 1 | 2 2 1 2 | 4 7 | 215 | -0.041899 |
| 3 1 2 1 | 2 3 1 2 | 4 8 | 222 | 0.040808 |
| 2 1 3 1 | 2 3 1 2 | 6 8 | 224 | 0.043574 |
| 4 3 1 3 | 1 1 2 1 | 2 13 | 255 | -0.041899 |
| 4 3 1 3 | 1 2 2 1 | 2 14 | 262 | 0.042087 |
| 3 3 2 3 | 2 2 1 1 | 4 14 | 264 | 0.043574 |
| 8 3 5 3 | 1 1 1 1 | 7 13 | 260 | 0.040808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.195954
Printed all double excitations greater than 0.040023
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.7504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7868 %
Double Excitation Contribution : 4.2132 %
||T1||/||T2|| : 4.7681
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 | 5 | | -0.692048 |
| 3 2 | 1 1 | 3 | | 0.692048 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 2 1 2 | 4 7 | 215 | -0.042144 |
| 2 1 3 1 | 2 3 1 2 | 6 8 | 224 | 0.043871 |
| 4 3 1 3 | 1 1 2 1 | 2 13 | 255 | 0.042144 |
| 3 3 2 3 | 2 2 1 1 | 4 14 | 264 | -0.043871 |
| 3 6 5 1 | 1 1 1 2 | 14 4 | 368 | -0.045129 |
| 7 2 1 5 | 1 1 2 1 | 4 14 | 508 | 0.045129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.195742
Printed all double excitations greater than 0.041052
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.5367 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4525 %
Double Excitation Contribution : 99.5475 %
||T1||/||T2|| : 0.0674
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | -0.053007 |
| 8 5 | 1 1 | 7 | | 0.039457 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.739542 |
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.599430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.013453
Printed all double excitations greater than 0.199547
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= 1.203557
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.198036 32.600206
2 1.203558 32.750469
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 -104.676499110082219
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.6002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0074 %
Double Excitation Contribution : 3.9926 %
||T1||/||T2|| : 4.9037
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 | 5 | | 0.692826 |
| 3 2 | 1 1 | 3 | | 0.692826 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 2 2 | 2 8 | 220 | 0.042032 |
| 3 1 2 1 | 2 2 1 2 | 4 7 | 215 | -0.041807 |
| 3 1 2 1 | 2 3 1 2 | 4 8 | 222 | 0.040752 |
| 2 1 3 1 | 2 3 1 2 | 6 8 | 224 | 0.043479 |
| 4 3 1 3 | 1 1 2 1 | 2 13 | 255 | -0.041807 |
| 4 3 1 3 | 1 2 2 1 | 2 14 | 262 | 0.042032 |
| 3 3 2 3 | 2 2 1 1 | 4 14 | 264 | 0.043479 |
| 8 3 5 3 | 1 1 1 1 | 7 13 | 260 | 0.040752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.195967
Printed all double excitations greater than 0.039963
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.7505 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8004 %
Double Excitation Contribution : 4.1996 %
||T1||/||T2|| : 4.7762
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 | 5 | | -0.692097 |
| 3 2 | 1 1 | 3 | | 0.692097 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 2 1 2 | 4 7 | 215 | -0.042050 |
| 2 1 3 1 | 2 3 1 2 | 6 8 | 224 | 0.043777 |
| 4 3 1 3 | 1 1 2 1 | 2 13 | 255 | 0.042050 |
| 3 3 2 3 | 2 2 1 1 | 4 14 | 264 | -0.043777 |
| 3 6 5 1 | 1 1 1 2 | 14 4 | 368 | -0.044951 |
| 7 2 1 5 | 1 1 2 1 | 4 14 | 508 | 0.044951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.195755
Printed all double excitations greater than 0.040986
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.198036
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.198034 32.600164
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 -104.682022691950394
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.6002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0074 %
Double Excitation Contribution : 3.9926 %
||T1||/||T2|| : 4.9037
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 | 5 | | 0.692826 |
| 3 2 | 1 1 | 3 | | 0.692826 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 2 2 | 2 8 | 220 | 0.042032 |
| 3 1 2 1 | 2 2 1 2 | 4 7 | 215 | -0.041807 |
| 3 1 2 1 | 2 3 1 2 | 4 8 | 222 | 0.040752 |
| 2 1 3 1 | 2 3 1 2 | 6 8 | 224 | 0.043479 |
| 4 3 1 3 | 1 1 2 1 | 2 13 | 255 | -0.041807 |
| 4 3 1 3 | 1 2 2 1 | 2 14 | 262 | 0.042032 |
| 3 3 2 3 | 2 2 1 1 | 4 14 | 264 | 0.043479 |
| 8 3 5 3 | 1 1 1 1 | 7 13 | 260 | 0.040752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.195967
Printed all double excitations greater than 0.039963
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1489
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= 1.311453
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1800962510 32.1120524904
2 1.2053912709 32.8003649947
3 1.2398522388 33.7380956342
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -104.699960468880121
@@ 4 2 -104.674665449011044
@@ 4 3 -104.640204481047746
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.1121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8277 %
Double Excitation Contribution (+/-): 0.2318 % / 0.9405 %
||T1||/||T2|| : 9.1816
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 | 5 | | 0.702840 |
| 3 2 | 1 1 | 3 | | 0.702840 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 2 3 1 2 | 6 8 | (-) 224 | -0.022455 |
| 3 3 2 3 | 2 2 1 1 | 4 14 | (-) 264 | -0.022455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.198824
Printed all double excitations greater than 0.021655
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.8004 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6754 %
Double Excitation Contribution (+/-): 0.2427 % / 1.0820 %
||T1||/||T2|| : 8.6310
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 | 5 | | -0.702404 |
| 3 2 | 1 1 | 3 | | 0.702404 |
+-----------------------------------------------------------------------------+
| 3 6 5 1 | 1 1 1 2 | 14 4 | (-) 368 | -0.023468 |
| 7 2 1 5 | 1 1 2 1 | 4 14 | (-) 508 | -0.023468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.198671
Printed all double excitations greater than 0.023018
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.7381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0755 %
Double Excitation Contribution (+/-): 2.0147 % / 97.9098 %
||T1||/||T2|| : 0.0275
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 | 5 | | -0.019396 |
| 3 2 | 1 1 | 3 | | 0.019396 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | -0.726740 |
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.593039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9384
Printed all single excitations greater than 0.005495
Printed all double excitations greater than 0.199924
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= 1.239852
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.180090 32.111880
2 1.205395 32.800461
3 1.241281 33.776971
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= 1.241281
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.180091 32.111920
2 1.205396 32.800501
3 1.241253 33.776213
Converged root to diff. 0.000028 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -104.638803681217539
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.1119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8320 %
Double Excitation Contribution (+/-): 0.2309 % / 0.9371 %
||T1||/||T2|| : 9.1985
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 | 5 | | 0.702856 |
| 3 2 | 1 1 | 3 | | 0.702856 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 2 3 1 2 | 6 8 | (-) 224 | -0.022408 |
| 3 3 2 3 | 2 2 1 1 | 4 14 | (-) 264 | -0.022408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.198829
Printed all double excitations greater than 0.021615
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.8005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6810 %
Double Excitation Contribution (+/-): 0.2416 % / 1.0774 %
||T1||/||T2|| : 8.6495
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 | 5 | | -0.702424 |
| 3 2 | 1 1 | 3 | | 0.702424 |
+-----------------------------------------------------------------------------+
| 3 6 5 1 | 1 1 1 2 | 14 4 | (-) 368 | -0.023338 |
| 7 2 1 5 | 1 1 2 1 | 4 14 | (-) 508 | -0.023338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.198677
Printed all double excitations greater than 0.022970
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.7762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0729 %
Double Excitation Contribution (+/-): 2.0232 % / 97.9039 %
||T1||/||T2|| : 0.0270
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 | 5 | | -0.019053 |
| 3 2 | 1 1 | 3 | | 0.019053 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | -0.726887 |
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.592416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9381
Printed all single excitations greater than 0.005399
Printed all double excitations greater than 0.199927
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= 1.205396
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.180088 32.111838
2 1.205399 32.800562
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 -104.674658210459157
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.1118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8337 %
Double Excitation Contribution (+/-): 0.2305 % / 0.9357 %
||T1||/||T2|| : 9.2057
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 | 5 | | 0.702862 |
| 3 2 | 1 1 | 3 | | 0.702862 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 2 3 1 2 | 6 8 | (-) 224 | -0.022389 |
| 3 3 2 3 | 2 2 1 1 | 4 14 | (-) 264 | -0.022389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.198830
Printed all double excitations greater than 0.021599
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.8006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6831 %
Double Excitation Contribution (+/-): 0.2412 % / 1.0757 %
||T1||/||T2|| : 8.6566
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 | 5 | | -0.702432 |
| 3 2 | 1 1 | 3 | | 0.702432 |
+-----------------------------------------------------------------------------+
| 3 6 5 1 | 1 1 1 2 | 14 4 | (-) 368 | -0.023305 |
| 7 2 1 5 | 1 1 2 1 | 4 14 | (-) 508 | -0.023305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.198679
Printed all double excitations greater than 0.022951
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.180088
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.180086 32.111779
Converged root to diff. 0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -104.699970502874748
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.1118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8354 %
Double Excitation Contribution (+/-): 0.2302 % / 0.9344 %
||T1||/||T2|| : 9.2122
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 | 5 | | 0.702868 |
| 3 2 | 1 1 | 3 | | 0.702868 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 2 3 1 2 | 6 8 | (-) 224 | -0.022369 |
| 3 3 2 3 | 2 2 1 1 | 4 14 | (-) 264 | -0.022369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.198832
Printed all double excitations greater than 0.021583
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 936
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= 1.014894
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8348184558 22.7165657469
2 0.9299923787 25.3063799279
3 1.0151388674 27.6233337480
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -105.045238264048962
@@ 5 2 -104.950064341217001
@@ 5 3 -104.864917852444506
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 : 95.2147 %
Double Excitation Contribution : 4.7853 %
||T1||/||T2|| : 4.4606
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 19 | | -0.426093 |
| 5 1 | 1 2 | 7 | | 0.870700 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 1 2 2 | 11 6 | 126 | -0.098361 |
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.107845 |
| 5 5 1 5 | 1 3 2 1 | 7 17 | 375 | -0.046580 |
| 5 5 1 5 | 4 4 1 1 | 4 18 | 395 | -0.045032 |
| 1 5 5 5 | 3 2 1 1 | 21 16 | 366 | 0.052285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.195156
Printed all double excitations greater than 0.043751
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.3064 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8116 %
Double Excitation Contribution : 5.1884 %
||T1||/||T2|| : 4.2748
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 19 | | 0.880714 |
| 5 1 | 1 2 | 7 | | 0.408907 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.047121 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | 266 | -0.045926 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | 246 | 0.058091 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | 306 | 0.058091 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.047121 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | 326 | -0.045926 |
| 5 5 1 5 | 1 3 2 1 | 7 17 | 375 | 0.099659 |
| 7 5 3 5 | 3 3 1 1 | 18 17 | 386 | -0.056041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.194743
Printed all double excitations greater than 0.045556
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.6233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9646 %
Double Excitation Contribution : 5.0354 %
||T1||/||T2|| : 4.3427
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 1 | 20 | | 0.895062 |
| 6 2 | 1 1 | 13 | | 0.265658 |
| 7 3 | 1 1 | 16 | | 0.265658 |
+-----------------------------------------------------------------------------+
| 1 5 5 5 | 1 3 1 1 | 19 17 | 387 | -0.086423 |
| 2 6 5 5 | 2 2 1 1 | 15 12 | 640 | 0.077944 |
| 3 7 5 5 | 2 2 1 1 | 15 12 | 835 | 0.077944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.194900
Printed all double excitations greater than 0.044880
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= 1.015139
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.834819 22.716568
2 0.929992 25.306383
3 1.015139 27.623335
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 -104.864917824573226
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 : 95.2147 %
Double Excitation Contribution : 4.7853 %
||T1||/||T2|| : 4.4606
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 19 | | -0.426093 |
| 5 1 | 1 2 | 7 | | 0.870700 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 1 2 2 | 11 6 | 126 | -0.098361 |
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.107845 |
| 5 5 1 5 | 1 3 2 1 | 7 17 | 375 | -0.046580 |
| 5 5 1 5 | 4 4 1 1 | 4 18 | 395 | -0.045032 |
| 1 5 5 5 | 3 2 1 1 | 21 16 | 366 | 0.052285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.195156
Printed all double excitations greater than 0.043751
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.3064 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8116 %
Double Excitation Contribution : 5.1884 %
||T1||/||T2|| : 4.2748
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 19 | | 0.880713 |
| 5 1 | 1 2 | 7 | | 0.408908 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.047121 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | 266 | -0.045926 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | 246 | 0.058091 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | 306 | 0.058091 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.047121 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | 326 | -0.045926 |
| 5 5 1 5 | 1 3 2 1 | 7 17 | 375 | 0.099659 |
| 7 5 3 5 | 3 3 1 1 | 18 17 | 386 | -0.056041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.194743
Printed all double excitations greater than 0.045556
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.6233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9646 %
Double Excitation Contribution : 5.0354 %
||T1||/||T2|| : 4.3427
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 1 | 20 | | 0.895062 |
| 6 2 | 1 1 | 13 | | 0.265658 |
| 7 3 | 1 1 | 16 | | 0.265658 |
+-----------------------------------------------------------------------------+
| 1 5 5 5 | 1 3 1 1 | 19 17 | 387 | -0.086423 |
| 2 6 5 5 | 2 2 1 1 | 15 12 | 640 | 0.077944 |
| 3 7 5 5 | 2 2 1 1 | 15 12 | 835 | 0.077944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.194900
Printed all double excitations greater than 0.044880
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= 0.929992
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.834814 22.716451
2 0.930000 25.306600
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 -104.950056271333182
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.7165 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2286 %
Double Excitation Contribution : 4.7714 %
||T1||/||T2|| : 4.4675
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 19 | | -0.426123 |
| 5 1 | 1 2 | 7 | | 0.870765 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 1 2 2 | 11 6 | 126 | -0.098182 |
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.107614 |
| 5 5 1 5 | 1 3 2 1 | 7 17 | 375 | -0.046602 |
| 5 5 1 5 | 4 4 1 1 | 4 18 | 395 | -0.044997 |
| 1 5 5 5 | 3 2 1 1 | 21 16 | 366 | 0.052261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.195170
Printed all double excitations greater than 0.043687
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.3066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8315 %
Double Excitation Contribution : 5.1685 %
||T1||/||T2|| : 4.2834
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 19 | | 0.880780 |
| 5 1 | 1 2 | 7 | | 0.409005 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.046980 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | 266 | -0.045885 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | 246 | 0.057943 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | 306 | 0.057943 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.046980 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | 326 | -0.045885 |
| 5 5 1 5 | 1 3 2 1 | 7 17 | 375 | 0.099434 |
| 7 5 3 5 | 3 3 1 1 | 18 17 | 386 | -0.055923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.194763
Printed all double excitations greater than 0.045469
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.834814
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.834810 22.716340
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 -105.045246551207740
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.7163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2432 %
Double Excitation Contribution : 4.7568 %
||T1||/||T2|| : 4.4747
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 19 | | -0.426077 |
| 5 1 | 1 2 | 7 | | 0.870871 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 1 2 2 | 11 6 | 126 | -0.097995 |
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.107371 |
| 5 5 1 5 | 1 3 2 1 | 7 17 | 375 | -0.046615 |
| 5 5 1 5 | 4 4 1 1 | 4 18 | 395 | -0.044963 |
| 1 5 5 5 | 3 2 1 1 | 21 16 | 366 | 0.052231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.195185
Printed all double excitations greater than 0.043620
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1849
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= 0.973559
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7561832346 20.5767925297
2 0.9174126040 24.9640668476
3 0.9746725166 26.5221883286
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -105.123873485274373
@@ 5 2 -104.962644115827999
@@ 5 3 -104.905384203250193
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.5768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3947 %
Double Excitation Contribution (+/-): 0.1142 % / 0.4911 %
||T1||/||T2|| : 12.8144
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 19 | | -0.590713 |
| 5 1 | 1 2 | 7 | | 0.772656 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 1 2 2 | 11 6 | (-) 126 | 0.018019 |
| 5 1 1 1 | 6 1 2 2 | 12 6 | (-) 127 | 0.017437 |
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.015773 |
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | -0.015773 |
| 1 1 5 1 | 2 1 1 2 | 20 6 | (-) 135 | -0.017821 |
| 6 1 1 2 | 3 2 2 1 | 6 6 | (+) 541 | -0.016187 |
| 7 1 1 3 | 1 2 2 1 | 4 7 | (+) 749 | -0.016187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.199394
Printed all double excitations greater than 0.015560
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.9641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2705 %
Double Excitation Contribution (+/-): 0.3630 % / 1.3665 %
||T1||/||T2|| : 7.5380
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 19 | | 0.794158 |
| 5 1 | 1 2 | 7 | | 0.590216 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 1 2 2 | 11 6 | (-) 126 | 0.034115 |
| 1 1 5 1 | 2 1 1 2 | 20 6 | (-) 135 | -0.027977 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.028241 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.027926 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | 0.027926 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.028241 |
| 1 5 5 5 | 3 2 1 1 | 21 16 | (-) 366 | 0.035616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.198263
Printed all double excitations greater than 0.026302
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.5222 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8809 %
Double Excitation Contribution (+/-): 0.1896 % / 0.9295 %
||T1||/||T2|| : 9.4001
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 1 | 20 | | 0.839574 |
| 6 2 | 1 1 | 13 | | -0.335700 |
| 7 3 | 1 1 | 16 | | -0.335700 |
+-----------------------------------------------------------------------------+
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.021788 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | -0.021788 |
| 2 6 5 5 | 2 2 1 1 | 15 12 | (-) 640 | -0.023596 |
| 3 7 5 5 | 2 2 1 1 | 15 12 | (-) 835 | -0.023596 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.198878
Printed all double excitations greater than 0.021157
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= 0.974673
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.756184 20.576820
2 0.917415 24.964122
3 0.974674 26.522217
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 -104.905383149174298
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.5768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3947 %
Double Excitation Contribution (+/-): 0.1142 % / 0.4911 %
||T1||/||T2|| : 12.8145
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 19 | | -0.590716 |
| 5 1 | 1 2 | 7 | | 0.772654 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 1 2 2 | 11 6 | (-) 126 | 0.018019 |
| 5 1 1 1 | 6 1 2 2 | 12 6 | (-) 127 | 0.017437 |
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.015773 |
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | -0.015773 |
| 1 1 5 1 | 2 1 1 2 | 20 6 | (-) 135 | -0.017821 |
| 6 1 1 2 | 3 2 2 1 | 6 6 | (+) 541 | -0.016187 |
| 7 1 1 3 | 1 2 2 1 | 4 7 | (+) 749 | -0.016187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.199394
Printed all double excitations greater than 0.015560
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.9641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2705 %
Double Excitation Contribution (+/-): 0.3630 % / 1.3665 %
||T1||/||T2|| : 7.5380
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 19 | | 0.794157 |
| 5 1 | 1 2 | 7 | | 0.590219 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 1 2 2 | 11 6 | (-) 126 | 0.034115 |
| 1 1 5 1 | 2 1 1 2 | 20 6 | (-) 135 | -0.027977 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.028241 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.027926 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | 0.027926 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.028241 |
| 1 5 5 5 | 3 2 1 1 | 21 16 | (-) 366 | 0.035616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.198263
Printed all double excitations greater than 0.026302
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.5222 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8809 %
Double Excitation Contribution (+/-): 0.1896 % / 0.9295 %
||T1||/||T2|| : 9.4000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 1 | 20 | | 0.839574 |
| 6 2 | 1 1 | 13 | | -0.335700 |
| 7 3 | 1 1 | 16 | | -0.335700 |
+-----------------------------------------------------------------------------+
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.021788 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | -0.021788 |
| 2 6 5 5 | 2 2 1 1 | 15 12 | (-) 640 | -0.023596 |
| 3 7 5 5 | 2 2 1 1 | 15 12 | (-) 835 | -0.023596 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.198878
Printed all double excitations greater than 0.021157
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= 0.917415
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.756159 20.576125
2 0.917408 24.963930
Converged root to diff. 0.000007 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -104.962649129510851
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.5761 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3957 %
Double Excitation Contribution (+/-): 0.1139 % / 0.4903 %
||T1||/||T2|| : 12.8252
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 19 | | -0.590687 |
| 5 1 | 1 2 | 7 | | 0.772689 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 1 2 2 | 11 6 | (-) 126 | 0.017986 |
| 5 1 1 1 | 6 1 2 2 | 12 6 | (-) 127 | 0.017418 |
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.015750 |
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | -0.015750 |
| 1 1 5 1 | 2 1 1 2 | 20 6 | (-) 135 | -0.017792 |
| 6 1 1 2 | 3 2 2 1 | 6 6 | (+) 541 | -0.016164 |
| 7 1 1 3 | 1 2 2 1 | 4 7 | (+) 749 | -0.016164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.199395
Printed all double excitations greater than 0.015547
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.9639 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2748 %
Double Excitation Contribution (+/-): 0.3619 % / 1.3633 %
||T1||/||T2|| : 7.5474
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 19 | | 0.794169 |
| 5 1 | 1 2 | 7 | | 0.590237 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 1 2 2 | 11 6 | (-) 126 | 0.034067 |
| 1 1 5 1 | 2 1 1 2 | 20 6 | (-) 135 | -0.027918 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.028193 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.027880 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | 0.027880 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.028193 |
| 1 5 5 5 | 3 2 1 1 | 21 16 | (-) 366 | 0.035590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.198267
Printed all double excitations greater than 0.026270
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.756159
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.756098 20.574482
Converged root to diff. 0.000060 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -105.123958401803122
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.5745 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3990 %
Double Excitation Contribution (+/-): 0.1132 % / 0.4878 %
||T1||/||T2|| : 12.8602
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 19 | | -0.590610 |
| 5 1 | 1 2 | 7 | | 0.772788 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 1 2 2 | 11 6 | (-) 126 | 0.017876 |
| 5 1 1 1 | 6 1 2 2 | 12 6 | (-) 127 | 0.017355 |
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.015680 |
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | -0.015680 |
| 1 1 5 1 | 2 1 1 2 | 20 6 | (-) 135 | -0.017683 |
| 6 1 1 2 | 3 2 2 1 | 6 6 | (+) 541 | -0.016089 |
| 7 1 1 3 | 1 2 2 1 | 4 7 | (+) 749 | -0.016089 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.199398
Printed all double excitations greater than 0.015505
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 836
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= 1.246244
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6863071970 18.6753688236
2 0.8078007776 21.9813773241
3 1.2453479539 33.8876416480
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -105.193749522870931
@@ 6 2 -105.072255942280847
@@ 6 3 -104.634708765995285
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.6754 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8028 %
Double Excitation Contribution : 4.1972 %
||T1||/||T2|| : 4.7776
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 4 | | 0.960804 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.071713 |
| 1 1 5 2 | 1 4 1 1 | 19 8 | 180 | -0.045215 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.049856 |
| 5 4 1 3 | 6 1 2 1 | 12 10 | 219 | -0.041514 |
| 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.060620 |
| 6 1 1 1 | 3 5 2 1 | 6 5 | 365 | -0.062429 |
| 5 1 2 1 | 1 5 1 1 | 7 5 | 366 | -0.046792 |
| 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.050423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.195758
Printed all double excitations greater than 0.040974
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3108 %
Double Excitation Contribution : 3.6892 %
||T1||/||T2|| : 5.1094
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 14 | | 0.971811 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 4 2 1 | 11 8 | 172 | -0.041763 |
| 6 1 2 2 | 2 5 1 1 | 14 9 | 198 | 0.051192 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.050301 |
| 5 4 1 3 | 4 1 1 1 | 4 10 | 211 | -0.042171 |
| 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | 0.041911 |
| 1 6 5 5 | 2 1 1 1 | 20 11 | 250 | -0.071689 |
| 6 5 1 5 | 2 5 2 1 | 5 19 | 574 | 0.043055 |
| 5 5 2 5 | 6 4 1 1 | 12 18 | 566 | -0.054261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.196276
Printed all double excitations greater than 0.038415
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.8876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9866 %
Double Excitation Contribution : 6.0134 %
||T1||/||T2|| : 3.9534
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 | 7 | | 0.962705 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.067835 |
| 6 1 1 1 | 3 4 2 2 | 6 9 | 425 | -0.091336 |
| 5 1 2 1 | 5 4 1 2 | 11 9 | 430 | 0.055929 |
| 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.072209 |
| 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | 0.106775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.193893
Printed all double excitations greater than 0.049045
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= 1.245348
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.686306 18.675347
2 0.807801 21.981371
3 1.245348 33.887633
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 -104.634709079984177
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.6753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8028 %
Double Excitation Contribution : 4.1972 %
||T1||/||T2|| : 4.7776
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 4 | | 0.960804 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.071713 |
| 1 1 5 2 | 1 4 1 1 | 19 8 | 180 | -0.045215 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.049856 |
| 5 4 1 3 | 6 1 2 1 | 12 10 | 219 | -0.041514 |
| 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.060620 |
| 6 1 1 1 | 3 5 2 1 | 6 5 | 365 | -0.062429 |
| 5 1 2 1 | 1 5 1 1 | 7 5 | 366 | -0.046792 |
| 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.050423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.195758
Printed all double excitations greater than 0.040974
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3108 %
Double Excitation Contribution : 3.6892 %
||T1||/||T2|| : 5.1094
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 14 | | 0.971811 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 4 2 1 | 11 8 | 172 | -0.041763 |
| 6 1 2 2 | 2 5 1 1 | 14 9 | 198 | 0.051192 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.050301 |
| 5 4 1 3 | 4 1 1 1 | 4 10 | 211 | -0.042171 |
| 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | 0.041911 |
| 1 6 5 5 | 2 1 1 1 | 20 11 | 250 | -0.071689 |
| 6 5 1 5 | 2 5 2 1 | 5 19 | 574 | 0.043055 |
| 5 5 2 5 | 6 4 1 1 | 12 18 | 566 | -0.054261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.196276
Printed all double excitations greater than 0.038415
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.8876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9866 %
Double Excitation Contribution : 6.0134 %
||T1||/||T2|| : 3.9534
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 | 7 | | 0.962705 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.067835 |
| 6 1 1 1 | 3 4 2 2 | 6 9 | 425 | -0.091336 |
| 5 1 2 1 | 5 4 1 2 | 11 9 | 430 | 0.055929 |
| 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.072209 |
| 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | 0.106775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.193893
Printed all double excitations greater than 0.049045
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= 0.807801
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.686100 18.669738
2 0.807767 21.980447
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 -105.072290145472138
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.6697 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8718 %
Double Excitation Contribution : 4.1282 %
||T1||/||T2|| : 4.8191
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 4 | | 0.961152 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.070974 |
| 1 1 5 2 | 1 4 1 1 | 19 8 | 180 | -0.045066 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.049260 |
| 5 4 1 3 | 6 1 2 1 | 12 10 | 219 | -0.041363 |
| 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.060159 |
| 6 1 1 1 | 3 5 2 1 | 6 5 | 365 | -0.061510 |
| 5 1 2 1 | 1 5 1 1 | 7 5 | 366 | -0.046274 |
| 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.049564 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.195828
Printed all double excitations greater than 0.040636
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3602 %
Double Excitation Contribution : 3.6398 %
||T1||/||T2|| : 5.1453
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 14 | | 0.972086 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 4 2 1 | 11 8 | 172 | -0.041625 |
| 6 1 2 2 | 2 5 1 1 | 14 9 | 198 | 0.050628 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.049794 |
| 5 4 1 3 | 4 1 1 1 | 4 10 | 211 | -0.042017 |
| 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | 0.041553 |
| 1 6 5 5 | 2 1 1 1 | 20 11 | 250 | -0.071033 |
| 6 5 1 5 | 2 5 2 1 | 5 19 | 574 | 0.042625 |
| 5 5 2 5 | 6 4 1 1 | 12 18 | 566 | -0.053753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.196326
Printed all double excitations greater than 0.038156
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.686100
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.686056 18.668522
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 -105.194001153793351
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.6685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8879 %
Double Excitation Contribution : 4.1121 %
||T1||/||T2|| : 4.8289
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 4 | | 0.961235 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.070805 |
| 1 1 5 2 | 1 4 1 1 | 19 8 | 180 | -0.045032 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.049126 |
| 5 4 1 3 | 6 1 2 1 | 12 10 | 219 | -0.041326 |
| 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.060046 |
| 6 1 1 1 | 3 5 2 1 | 6 5 | 365 | -0.061299 |
| 5 1 2 1 | 1 5 1 1 | 7 5 | 366 | -0.046153 |
| 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.049371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.195845
Printed all double excitations greater than 0.040557
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1657
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= 1.232306
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6301905780 17.1483579433
2 0.7973886030 21.6980476395
3 1.2320241752 33.5250831885
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -105.249866141873810
@@ 6 2 -105.082668116919237
@@ 6 3 -104.648032544625977
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.1484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0548 %
Double Excitation Contribution (+/-): 0.1922 % / 0.7530 %
||T1||/||T2|| : 10.2372
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 4 | | 0.968386 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 1 4 1 1 | 19 8 | (-) 180 | -0.019984 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.026133 |
| 5 4 1 3 | 6 1 2 1 | 12 10 | (-) 219 | -0.021765 |
| 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.024813 |
| 6 1 1 1 | 3 5 2 1 | 6 5 | (-) 365 | 0.023741 |
| 5 1 2 1 | 1 5 1 1 | 7 5 | (-) 366 | 0.020000 |
| 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | -0.021528 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.199053
Printed all double excitations greater than 0.019444
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.6980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0397 %
Double Excitation Contribution (+/-): 0.1546 % / 0.8057 %
||T1||/||T2|| : 10.1556
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 14 | | 0.981526 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 4 2 1 | 11 8 | (-) 172 | -0.021005 |
| 6 1 2 2 | 2 5 1 1 | 14 9 | (-) 198 | 0.025935 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.026184 |
| 5 4 1 3 | 4 1 1 1 | 4 10 | (-) 211 | -0.021181 |
| 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.023179 |
| 5 5 2 5 | 6 4 1 1 | 12 18 | (-) 566 | 0.032430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.199037
Printed all double excitations greater than 0.019599
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.5251 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3018 %
Double Excitation Contribution (+/-): 0.3260 % / 1.3722 %
||T1||/||T2|| : 7.6083
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 | 7 | | 0.979992 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 3 4 2 2 | 6 9 | (+) 425 | -0.032731 |
| 6 1 1 1 | 3 4 2 2 | 6 9 | (-) 425 | 0.047750 |
| 5 1 2 1 | 5 4 1 2 | 11 9 | (-) 430 | -0.029613 |
| 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.044086 |
| 2 1 5 1 | 2 4 1 2 | 15 9 | (-) 434 | -0.039506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198295
Printed all double excitations greater than 0.026063
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= 1.232024
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.630190 17.148347
2 0.797388 21.698041
3 1.232024 33.525070
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 -104.648033020946556
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.1483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0548 %
Double Excitation Contribution (+/-): 0.1922 % / 0.7530 %
||T1||/||T2|| : 10.2372
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 4 | | 0.968386 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 1 4 1 1 | 19 8 | (-) 180 | -0.019984 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.026133 |
| 5 4 1 3 | 6 1 2 1 | 12 10 | (-) 219 | -0.021765 |
| 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.024813 |
| 6 1 1 1 | 3 5 2 1 | 6 5 | (-) 365 | 0.023741 |
| 5 1 2 1 | 1 5 1 1 | 7 5 | (-) 366 | 0.020000 |
| 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | -0.021528 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.199053
Printed all double excitations greater than 0.019444
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.6980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0397 %
Double Excitation Contribution (+/-): 0.1546 % / 0.8057 %
||T1||/||T2|| : 10.1556
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 14 | | 0.981526 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 4 2 1 | 11 8 | (-) 172 | -0.021005 |
| 6 1 2 2 | 2 5 1 1 | 14 9 | (-) 198 | 0.025935 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.026184 |
| 5 4 1 3 | 4 1 1 1 | 4 10 | (-) 211 | -0.021181 |
| 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.023179 |
| 5 5 2 5 | 6 4 1 1 | 12 18 | (-) 566 | 0.032430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.199037
Printed all double excitations greater than 0.019599
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.5251 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3018 %
Double Excitation Contribution (+/-): 0.3260 % / 1.3722 %
||T1||/||T2|| : 7.6083
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 | 7 | | 0.979992 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 3 4 2 2 | 6 9 | (+) 425 | -0.032731 |
| 6 1 1 1 | 3 4 2 2 | 6 9 | (-) 425 | 0.047750 |
| 5 1 2 1 | 5 4 1 2 | 11 9 | (-) 430 | -0.029613 |
| 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.044086 |
| 2 1 5 1 | 2 4 1 2 | 15 9 | (-) 434 | -0.039506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198295
Printed all double excitations greater than 0.026063
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= 0.797388
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.630004 17.143270
2 0.797344 21.696841
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 -105.082712478316338
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.1433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0699 %
Double Excitation Contribution (+/-): 0.1889 % / 0.7412 %
||T1||/||T2|| : 10.3207
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 4 | | 0.968517 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 1 4 1 1 | 19 8 | (-) 180 | -0.019925 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.025850 |
| 5 4 1 3 | 6 1 2 1 | 12 10 | (-) 219 | -0.021691 |
| 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.024617 |
| 6 1 1 1 | 3 5 2 1 | 6 5 | (-) 365 | 0.023414 |
| 5 1 2 1 | 1 5 1 1 | 7 5 | (-) 366 | 0.019782 |
| 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | -0.021156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.199068
Printed all double excitations greater than 0.019288
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.6968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0524 %
Double Excitation Contribution (+/-): 0.1524 % / 0.7952 %
||T1||/||T2|| : 10.2239
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 14 | | 0.981547 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 4 2 1 | 11 8 | (-) 172 | -0.020942 |
| 6 1 2 2 | 2 5 1 1 | 14 9 | (-) 198 | 0.025664 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.025933 |
| 5 4 1 3 | 4 1 1 1 | 4 10 | (-) 211 | -0.021108 |
| 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.022930 |
| 5 5 2 5 | 6 4 1 1 | 12 18 | (-) 566 | 0.032162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.199050
Printed all double excitations greater than 0.019469
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.630004
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.629948 17.141750
Converged root to diff. 0.000056 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -105.250108971984858
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.1418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0747 %
Double Excitation Contribution (+/-): 0.1878 % / 0.7375 %
||T1||/||T2|| : 10.3477
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 4 | | 0.968558 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 1 4 1 1 | 19 8 | (-) 180 | -0.019904 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.025762 |
| 5 4 1 3 | 6 1 2 1 | 12 10 | (-) 219 | -0.021667 |
| 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.024558 |
| 6 1 1 1 | 3 5 2 1 | 6 5 | (-) 365 | 0.023310 |
| 5 1 2 1 | 1 5 1 1 | 7 5 | (-) 366 | 0.019712 |
| 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | -0.021041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.199073
Printed all double excitations greater than 0.019238
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 836
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= 1.246244
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6863071970 18.6753688238
2 0.8078007776 21.9813773239
3 1.2453479538 33.8876416465
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -105.193749522863456
@@ 7 2 -105.072255942286603
@@ 7 3 -104.634708766047794
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.6754 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8028 %
Double Excitation Contribution : 4.1972 %
||T1||/||T2|| : 4.7776
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 4 | | 0.960804 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.049856 |
| 5 1 1 3 | 6 5 2 1 | 12 10 | 219 | -0.045215 |
| 1 1 5 3 | 1 3 1 1 | 19 8 | 180 | -0.041514 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.071713 |
| 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.060620 |
| 7 1 1 1 | 3 5 2 1 | 6 5 | 470 | -0.062429 |
| 8 1 2 1 | 1 5 1 1 | 7 5 | 471 | -0.046792 |
| 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.050423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.195758
Printed all double excitations greater than 0.040974
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3108 %
Double Excitation Contribution : 3.6892 %
||T1||/||T2|| : 5.1094
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 14 | | 0.971811 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 3 2 1 | 11 8 | 172 | -0.042171 |
| 5 1 1 3 | 4 5 1 1 | 4 10 | 211 | -0.041763 |
| 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.050301 |
| 1 1 5 3 | 3 2 1 1 | 21 7 | 159 | 0.051192 |
| 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | 0.041911 |
| 1 7 5 5 | 2 1 1 1 | 20 11 | 250 | -0.071689 |
| 7 5 1 5 | 2 5 2 1 | 5 19 | 679 | 0.043055 |
| 5 5 3 5 | 5 4 1 1 | 12 18 | 671 | -0.054261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.196276
Printed all double excitations greater than 0.038415
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.8876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9866 %
Double Excitation Contribution : 6.0134 %
||T1||/||T2|| : 3.9534
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 | 8 | | 0.962705 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.067835 |
| 5 1 3 1 | 4 5 1 2 | 11 10 | 550 | -0.091336 |
| 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.072209 |
| 7 2 1 2 | 3 1 1 1 | 3 11 | 557 | 0.055929 |
| 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | 0.106775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.193893
Printed all double excitations greater than 0.049045
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= 1.245348
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.686306 18.675347
2 0.807801 21.981371
3 1.245348 33.887633
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 -104.634709080036700
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.6753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8028 %
Double Excitation Contribution : 4.1972 %
||T1||/||T2|| : 4.7776
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 4 | | 0.960804 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.049856 |
| 5 1 1 3 | 6 5 2 1 | 12 10 | 219 | -0.045215 |
| 1 1 5 3 | 1 3 1 1 | 19 8 | 180 | -0.041514 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.071713 |
| 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.060620 |
| 7 1 1 1 | 3 5 2 1 | 6 5 | 470 | -0.062429 |
| 8 1 2 1 | 1 5 1 1 | 7 5 | 471 | -0.046792 |
| 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.050423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.195758
Printed all double excitations greater than 0.040974
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3108 %
Double Excitation Contribution : 3.6892 %
||T1||/||T2|| : 5.1094
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 14 | | 0.971811 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 3 2 1 | 11 8 | 172 | -0.042171 |
| 5 1 1 3 | 4 5 1 1 | 4 10 | 211 | -0.041763 |
| 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.050301 |
| 1 1 5 3 | 3 2 1 1 | 21 7 | 159 | 0.051192 |
| 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | 0.041911 |
| 1 7 5 5 | 2 1 1 1 | 20 11 | 250 | -0.071689 |
| 7 5 1 5 | 2 5 2 1 | 5 19 | 679 | 0.043055 |
| 5 5 3 5 | 5 4 1 1 | 12 18 | 671 | -0.054261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.196276
Printed all double excitations greater than 0.038415
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.8876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9866 %
Double Excitation Contribution : 6.0134 %
||T1||/||T2|| : 3.9534
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 | 8 | | 0.962705 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.067835 |
| 5 1 3 1 | 4 5 1 2 | 11 10 | 550 | -0.091336 |
| 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.072209 |
| 7 2 1 2 | 3 1 1 1 | 3 11 | 557 | 0.055929 |
| 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | 0.106775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.193893
Printed all double excitations greater than 0.049045
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= 0.807801
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.686100 18.669738
2 0.807767 21.980447
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 -105.072290145476359
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.6697 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8718 %
Double Excitation Contribution : 4.1282 %
||T1||/||T2|| : 4.8191
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 4 | | 0.961152 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.049260 |
| 5 1 1 3 | 6 5 2 1 | 12 10 | 219 | -0.045066 |
| 1 1 5 3 | 1 3 1 1 | 19 8 | 180 | -0.041363 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.070974 |
| 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.060159 |
| 7 1 1 1 | 3 5 2 1 | 6 5 | 470 | -0.061510 |
| 8 1 2 1 | 1 5 1 1 | 7 5 | 471 | -0.046274 |
| 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.049564 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.195828
Printed all double excitations greater than 0.040636
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3602 %
Double Excitation Contribution : 3.6398 %
||T1||/||T2|| : 5.1453
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 14 | | 0.972086 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 3 2 1 | 11 8 | 172 | -0.042017 |
| 5 1 1 3 | 4 5 1 1 | 4 10 | 211 | -0.041625 |
| 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.049794 |
| 1 1 5 3 | 3 2 1 1 | 21 7 | 159 | 0.050628 |
| 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | 0.041553 |
| 1 7 5 5 | 2 1 1 1 | 20 11 | 250 | -0.071033 |
| 7 5 1 5 | 2 5 2 1 | 5 19 | 679 | 0.042625 |
| 5 5 3 5 | 5 4 1 1 | 12 18 | 671 | -0.053753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.196326
Printed all double excitations greater than 0.038156
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.686100
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.686056 18.668522
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 -105.194001153786132
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.6685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8879 %
Double Excitation Contribution : 4.1121 %
||T1||/||T2|| : 4.8289
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 4 | | 0.961235 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.049126 |
| 5 1 1 3 | 6 5 2 1 | 12 10 | 219 | -0.045032 |
| 1 1 5 3 | 1 3 1 1 | 19 8 | 180 | -0.041326 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.070805 |
| 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.060046 |
| 7 1 1 1 | 3 5 2 1 | 6 5 | 470 | -0.061299 |
| 8 1 2 1 | 1 5 1 1 | 7 5 | 471 | -0.046153 |
| 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.049371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.195845
Printed all double excitations greater than 0.040557
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1657
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= 1.232306
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6301905780 17.1483579433
2 0.7973886029 21.6980476395
3 1.2320241752 33.5250831874
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -105.249866141874151
@@ 7 2 -105.082668116920942
@@ 7 3 -104.648032544668084
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.1484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0548 %
Double Excitation Contribution (+/-): 0.1922 % / 0.7530 %
||T1||/||T2|| : 10.2372
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 4 | | 0.968386 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.026133 |
| 5 1 1 3 | 6 5 2 1 | 12 10 | (-) 219 | -0.019984 |
| 1 1 5 3 | 1 3 1 1 | 19 8 | (-) 180 | -0.021765 |
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.024813 |
| 7 1 1 1 | 3 5 2 1 | 6 5 | (-) 470 | 0.023741 |
| 8 1 2 1 | 1 5 1 1 | 7 5 | (-) 471 | 0.020000 |
| 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | -0.021528 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.199053
Printed all double excitations greater than 0.019444
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.6980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0397 %
Double Excitation Contribution (+/-): 0.1546 % / 0.8057 %
||T1||/||T2|| : 10.1556
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 14 | | 0.981526 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 3 2 1 | 11 8 | (-) 172 | -0.021181 |
| 5 1 1 3 | 4 5 1 1 | 4 10 | (-) 211 | -0.021005 |
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.026184 |
| 1 1 5 3 | 3 2 1 1 | 21 7 | (-) 159 | 0.025935 |
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.023179 |
| 5 5 3 5 | 5 4 1 1 | 12 18 | (-) 671 | 0.032430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.199037
Printed all double excitations greater than 0.019599
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.5251 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3018 %
Double Excitation Contribution (+/-): 0.3260 % / 1.3722 %
||T1||/||T2|| : 7.6083
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 | 8 | | 0.979992 |
+-----------------------------------------------------------------------------+
| 5 1 3 1 | 4 5 1 2 | 11 10 | (+) 550 | -0.032731 |
| 5 1 3 1 | 4 5 1 2 | 11 10 | (-) 550 | 0.047750 |
| 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.044086 |
| 7 2 1 2 | 3 1 1 1 | 3 11 | (-) 557 | -0.029613 |
| 7 2 1 2 | 2 1 2 1 | 5 11 | (-) 559 | -0.039506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198295
Printed all double excitations greater than 0.026063
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= 1.232024
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.630190 17.148347
2 0.797388 21.698041
3 1.232024 33.525070
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 -104.648033020988649
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.1483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0548 %
Double Excitation Contribution (+/-): 0.1922 % / 0.7530 %
||T1||/||T2|| : 10.2372
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 4 | | 0.968386 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.026133 |
| 5 1 1 3 | 6 5 2 1 | 12 10 | (-) 219 | -0.019984 |
| 1 1 5 3 | 1 3 1 1 | 19 8 | (-) 180 | -0.021765 |
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.024813 |
| 7 1 1 1 | 3 5 2 1 | 6 5 | (-) 470 | 0.023741 |
| 8 1 2 1 | 1 5 1 1 | 7 5 | (-) 471 | 0.020000 |
| 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | -0.021528 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.199053
Printed all double excitations greater than 0.019444
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.6980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0397 %
Double Excitation Contribution (+/-): 0.1546 % / 0.8057 %
||T1||/||T2|| : 10.1556
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 14 | | 0.981526 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 3 2 1 | 11 8 | (-) 172 | -0.021181 |
| 5 1 1 3 | 4 5 1 1 | 4 10 | (-) 211 | -0.021005 |
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.026184 |
| 1 1 5 3 | 3 2 1 1 | 21 7 | (-) 159 | 0.025935 |
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.023179 |
| 5 5 3 5 | 5 4 1 1 | 12 18 | (-) 671 | 0.032430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.199037
Printed all double excitations greater than 0.019599
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.5251 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3018 %
Double Excitation Contribution (+/-): 0.3260 % / 1.3722 %
||T1||/||T2|| : 7.6083
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 | 8 | | 0.979992 |
+-----------------------------------------------------------------------------+
| 5 1 3 1 | 4 5 1 2 | 11 10 | (+) 550 | -0.032731 |
| 5 1 3 1 | 4 5 1 2 | 11 10 | (-) 550 | 0.047750 |
| 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.044086 |
| 7 2 1 2 | 3 1 1 1 | 3 11 | (-) 557 | -0.029613 |
| 7 2 1 2 | 2 1 2 1 | 5 11 | (-) 559 | -0.039506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198295
Printed all double excitations greater than 0.026063
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= 0.797388
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.630004 17.143270
2 0.797344 21.696841
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 -105.082712478317333
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.1433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0699 %
Double Excitation Contribution (+/-): 0.1889 % / 0.7412 %
||T1||/||T2|| : 10.3207
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 4 | | 0.968517 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.025850 |
| 5 1 1 3 | 6 5 2 1 | 12 10 | (-) 219 | -0.019925 |
| 1 1 5 3 | 1 3 1 1 | 19 8 | (-) 180 | -0.021691 |
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.024617 |
| 7 1 1 1 | 3 5 2 1 | 6 5 | (-) 470 | 0.023414 |
| 8 1 2 1 | 1 5 1 1 | 7 5 | (-) 471 | 0.019782 |
| 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | -0.021156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.199068
Printed all double excitations greater than 0.019288
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.6968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0524 %
Double Excitation Contribution (+/-): 0.1524 % / 0.7952 %
||T1||/||T2|| : 10.2239
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 14 | | 0.981547 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 3 2 1 | 11 8 | (-) 172 | -0.021108 |
| 5 1 1 3 | 4 5 1 1 | 4 10 | (-) 211 | -0.020942 |
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.025933 |
| 1 1 5 3 | 3 2 1 1 | 21 7 | (-) 159 | 0.025664 |
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.022930 |
| 5 5 3 5 | 5 4 1 1 | 12 18 | (-) 671 | 0.032162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.199050
Printed all double excitations greater than 0.019469
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.630004
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.629948 17.141750
Converged root to diff. 0.000056 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -105.250108971986293
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.1418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0747 %
Double Excitation Contribution (+/-): 0.1878 % / 0.7375 %
||T1||/||T2|| : 10.3477
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 4 | | 0.968558 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.025762 |
| 5 1 1 3 | 6 5 2 1 | 12 10 | (-) 219 | -0.019904 |
| 1 1 5 3 | 1 3 1 1 | 19 8 | (-) 180 | -0.021667 |
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.024558 |
| 7 1 1 1 | 3 5 2 1 | 6 5 | (-) 470 | 0.023310 |
| 8 1 2 1 | 1 5 1 1 | 7 5 | (-) 471 | 0.019712 |
| 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | -0.021041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.199073
Printed all double excitations greater than 0.019238
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 740
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= 1.447886
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0464763598 28.4760702929
2 1.0496534106 28.5625222427
3 1.3737201468 37.3808267118
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -104.833580360080390
@@ 8 2 -104.830403309286623
@@ 8 3 -104.506336573058775
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.4761 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3795 %
Double Excitation Contribution : 4.6205 %
||T1||/||T2|| : 4.5434
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 | 6 | | 0.682850 |
| 7 2 | 1 1 | 3 | | 0.682850 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.079819 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.079819 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | -0.044120 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.044120 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.195325
Printed all double excitations greater than 0.042991
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.5625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0469 %
Double Excitation Contribution : 2.9531 %
||T1||/||T2|| : 5.7326
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 | 6 | | 0.687043 |
| 7 2 | 1 1 | 3 | | -0.687043 |
+-----------------------------------------------------------------------------+
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | 0.043809 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.038772 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | -0.036895 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.043809 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.036895 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.038772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.197025
Printed all double excitations greater than 0.034369
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.3808 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0211 %
Double Excitation Contribution : 99.9789 %
||T1||/||T2|| : 0.0145
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 | 6 | | 0.010227 |
| 7 2 | 1 1 | 3 | | -0.010227 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.340796 |
| 5 3 2 1 | 6 1 1 2 | 12 3 | 203 | 0.384220 |
| 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | 0.456808 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.340796 |
| 5 2 3 1 | 5 1 1 2 | 12 3 | 398 | -0.384220 |
| 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | -0.456808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.002903
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= 1.373720
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.046485 28.476293
2 1.049616 28.561498
3 1.375371 37.425747
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= 1.375371
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.046485 28.476305
2 1.049617 28.561538
3 1.375338 37.424852
Converged root to diff. 0.000033 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -104.504718681619849
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.4763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4040 %
Double Excitation Contribution : 4.5960 %
||T1||/||T2|| : 4.5561
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 | 6 | | 0.682939 |
| 7 2 | 1 1 | 3 | | 0.682939 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.079403 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.079403 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | -0.043961 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.043961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.195350
Printed all double excitations greater than 0.042877
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.5615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0569 %
Double Excitation Contribution : 2.9431 %
||T1||/||T2|| : 5.7427
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 | 6 | | 0.687084 |
| 7 2 | 1 1 | 3 | | -0.687084 |
+-----------------------------------------------------------------------------+
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | 0.043652 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.038633 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | -0.036803 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.043652 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.036803 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.038633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.197035
Printed all double excitations greater than 0.034311
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.4249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0204 %
Double Excitation Contribution : 99.9796 %
||T1||/||T2|| : 0.0143
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 | 6 | | 0.010077 |
| 7 2 | 1 1 | 3 | | -0.010077 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.338483 |
| 5 3 2 1 | 6 1 1 2 | 12 3 | 203 | 0.384653 |
| 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | 0.458050 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.338483 |
| 5 2 3 1 | 5 1 1 2 | 12 3 | 398 | -0.384653 |
| 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | -0.458050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.002860
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= 1.049617
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.046521 28.477293
2 1.049488 28.558026
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= 1.049488
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.046521 28.477292
2 1.049488 28.558024
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 -104.830568617417313
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.4773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4966 %
Double Excitation Contribution : 4.5034 %
||T1||/||T2|| : 4.6050
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 | 6 | | 0.683280 |
| 7 2 | 1 1 | 3 | | 0.683280 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.077815 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.077815 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | -0.043375 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.043375 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.195445
Printed all double excitations greater than 0.042442
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.5580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0962 %
Double Excitation Contribution : 2.9038 %
||T1||/||T2|| : 5.7825
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 | 6 | | 0.687231 |
| 7 2 | 1 1 | 3 | | -0.687231 |
+-----------------------------------------------------------------------------+
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | 0.043045 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.038086 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | -0.036443 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.043045 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.036443 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.038086 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.197075
Printed all double excitations greater than 0.034081
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.046521
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.046521 28.477276
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 -104.833536068841696
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.4773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4966 %
Double Excitation Contribution : 4.5034 %
||T1||/||T2|| : 4.6050
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 | 6 | | 0.683280 |
| 7 2 | 1 1 | 3 | | 0.683280 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.077815 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.077815 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | -0.043375 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.043375 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.195445
Printed all double excitations greater than 0.042442
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1471
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= 1.333853
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0205013933 27.7692555007
2 1.0426799663 28.3727651697
3 1.2601959200 34.2916753591
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -104.859555326538512
@@ 8 2 -104.837376753619125
@@ 8 3 -104.619860799864810
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.7693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1573 %
Double Excitation Contribution (+/-): 0.1934 % / 0.6494 %
||T1||/||T2|| : 10.8472
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 | 6 | | 0.689208 |
| 7 2 | 1 1 | 3 | | 0.689208 |
+-----------------------------------------------------------------------------+
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | 0.021350 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | -0.018815 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | 0.021350 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | -0.018815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.199155
Printed all double excitations greater than 0.018360
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.3728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5328 %
Double Excitation Contribution (+/-): 0.2531 % / 1.2142 %
||T1||/||T2|| : 8.1948
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 | 6 | | -0.691676 |
| 7 2 | 1 1 | 3 | | 0.691676 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.043253 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.043253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.198527
Printed all double excitations greater than 0.024226
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.2917 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8507 %
Double Excitation Contribution (+/-): 0.5999 % / 97.5495 %
||T1||/||T2|| : 0.1373
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 9 | | 0.115022 |
| 8 1 | 1 2 | 2 | | -0.072331 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.664177 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.664177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9491
Printed all single excitations greater than 0.027208
Printed all double excitations greater than 0.198141
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= 1.260196
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.020458 27.768079
2 1.042694 28.373155
3 1.261731 34.333447
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= 1.261731
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.020460 27.768138
2 1.042696 28.373204
3 1.261700 34.332614
Converged root to diff. 0.000031 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -104.618356322122708
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.7681 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1600 %
Double Excitation Contribution (+/-): 0.1925 % / 0.6475 %
||T1||/||T2|| : 10.8649
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 | 6 | | 0.689226 |
| 7 2 | 1 1 | 3 | | 0.689226 |
+-----------------------------------------------------------------------------+
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | 0.021294 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | -0.018770 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | 0.021294 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | -0.018770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.199158
Printed all double excitations greater than 0.018330
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.3732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5403 %
Double Excitation Contribution (+/-): 0.2517 % / 1.2079 %
||T1||/||T2|| : 8.2164
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 | 6 | | -0.691708 |
| 7 2 | 1 1 | 3 | | 0.691708 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.043053 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.043053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.198535
Printed all double excitations greater than 0.024163
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.3326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8636 %
Double Excitation Contribution (+/-): 0.5990 % / 97.5374 %
||T1||/||T2|| : 0.1378
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 9 | | 0.115523 |
| 8 1 | 1 2 | 2 | | -0.072443 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.663963 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.663963 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9488
Printed all single excitations greater than 0.027303
Printed all double excitations greater than 0.198128
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= 1.042696
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.020346 27.765022
2 1.042751 28.374706
Converged root to diff. -0.000055 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -104.837305441245263
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.7650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1682 %
Double Excitation Contribution (+/-): 0.1901 % / 0.6417 %
||T1||/||T2|| : 10.9187
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 | 6 | | 0.689263 |
| 7 2 | 1 1 | 3 | | 0.689263 |
+-----------------------------------------------------------------------------+
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | 0.021103 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | -0.018599 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | 0.021103 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | -0.018599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.199166
Printed all double excitations greater than 0.018241
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.3747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5622 %
Double Excitation Contribution (+/-): 0.2483 % / 1.1895 %
||T1||/||T2|| : 8.2796
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 | 6 | | -0.691790 |
| 7 2 | 1 1 | 3 | | 0.691790 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.042417 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.042417 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.198557
Printed all double excitations greater than 0.023982
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.020346
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.020339 27.764850
Converged root to diff. 0.000006 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -104.859717237273429
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.7648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1689 %
Double Excitation Contribution (+/-): 0.1899 % / 0.6412 %
||T1||/||T2|| : 10.9238
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 | 6 | | 0.689265 |
| 7 2 | 1 1 | 3 | | 0.689265 |
+-----------------------------------------------------------------------------+
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | 0.021087 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | -0.018585 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | 0.021087 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | -0.018585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.199167
Printed all double excitations greater than 0.018232
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -105.6634351912
Total MP2 energy: -105.8605231299
Total CC2 energy: -105.8611421641
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.8567227 | 23.31261 | 188028.903 | 97.65 |
| ^1Ag | 2 | 0.9583386 | 26.07772 | 210331.008 | 97.06 |
| ^1Ag | 3 | 1.0734650 | 29.21047 | 235598.327 | 97.34 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.7442105 | 20.25100 | 163335.330 | 99.65 |
| ^3Ag | 2 | 0.9282242 | 25.25826 | 203721.654 | 98.84 |
| ^3Ag | 3 | 1.0012864 | 27.24639 | 219756.965 | 99.18 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.7087379 | 19.28574 | 155549.981 | 97.72 |
| ^1B3u | 2 | 0.8428749 | 22.93579 | 184989.659 | 97.56 |
| ^1B3u | 3 | 1.3197712 | 35.91280 | 289656.294 | 97.26 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.6059824 | 16.48962 | 132997.764 | 99.50 |
| ^3B3u | 2 | 0.8173665 | 22.24167 | 179391.213 | 99.28 |
| ^3B3u | 3 | 1.3039552 | 35.48243 | 286185.079 | 99.21 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.7087379 | 19.28574 | 155549.981 | 97.72 |
| ^1B2u | 2 | 0.8428749 | 22.93579 | 184989.659 | 97.56 |
| ^1B2u | 3 | 1.3197712 | 35.91280 | 289656.294 | 97.26 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.6059824 | 16.48962 | 132997.764 | 99.50 |
| ^3B2u | 2 | 0.8173665 | 22.24167 | 179391.213 | 99.28 |
| ^3B2u | 3 | 1.3039552 | 35.48243 | 286185.079 | 99.21 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.2087503 | 32.89177 | 265290.027 | 97.93 |
| ^1B1g | 2 | 1.2158197 | 33.08414 | 266841.568 | 98.01 |
| ^1B1g | 3 | 1.7514049 | 47.65815 | 384388.946 | 97.74 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.1905012 | 32.39519 | 261284.812 | 99.40 |
| ^3B1g | 2 | 1.2177356 | 33.13627 | 267262.073 | 99.34 |
| ^3B1g | 3 | 1.7371917 | 47.27139 | 381269.503 | 99.47 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.8413616 | 22.89461 | 184657.531 | 97.30 |
| ^1B1u | 2 | 0.9316863 | 25.35247 | 204481.496 | 96.87 |
| ^1B1u | 3 | 1.0220121 | 27.81036 | 224305.720 | 97.44 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.7567977 | 20.59351 | 166097.891 | 99.63 |
| ^3B1u | 2 | 0.9187886 | 25.00151 | 201650.783 | 98.81 |
| ^3B1u | 3 | 0.9792042 | 26.64550 | 214910.476 | 99.34 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.6892239 | 18.75474 | 151267.169 | 97.47 |
| ^1B2g | 2 | 0.8119715 | 22.09487 | 178207.137 | 97.93 |
| ^1B2g | 3 | 1.2549061 | 34.14773 | 275420.058 | 96.88 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.6314631 | 17.18298 | 138590.122 | 99.38 |
| ^3B2g | 2 | 0.8008433 | 21.79205 | 175764.780 | 99.42 |
| ^3B2g | 3 | 1.2393946 | 33.72564 | 272015.660 | 99.04 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.6892239 | 18.75474 | 151267.169 | 97.47 |
| ^1B3g | 2 | 0.8119715 | 22.09487 | 178207.137 | 97.93 |
| ^1B3g | 3 | 1.2549061 | 34.14773 | 275420.057 | 96.88 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.6314631 | 17.18298 | 138590.122 | 99.38 |
| ^3B3g | 2 | 0.8008433 | 21.79205 | 175764.780 | 99.42 |
| ^3B3g | 3 | 1.2393946 | 33.72564 | 272015.660 | 99.04 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 1.0524227 | 28.63788 | 230980.089 | 98.12 |
| ^1Au | 2 | 1.0542273 | 28.68698 | 231376.149 | 97.81 |
| ^1Au | 3 | 1.7501883 | 47.62505 | 384121.933 | 97.82 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 1.0222571 | 27.81703 | 224359.491 | 99.43 |
| ^3Au | 2 | 1.0517403 | 28.61931 | 230830.308 | 99.28 |
| ^3Au | 3 | 1.7109301 | 46.55678 | 375505.744 | 99.43 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -105.0044194368
2 ^1Ag -104.9028035676
3 ^1Ag -104.7876771902
1 ^3Ag -105.1169316346
2 ^3Ag -104.9329180037
3 ^3Ag -104.8598557490
1 ^1B3u -105.1524042962
2 ^1B3u -105.0182672516
3 ^1B3u -104.5413709680
1 ^3B3u -105.2551597566
2 ^3B3u -105.0437756479
3 ^3B3u -104.5571869872
1 ^1B2u -105.1524042962
2 ^1B2u -105.0182672515
3 ^1B2u -104.5413709681
1 ^3B2u -105.2551597565
2 ^3B2u -105.0437756479
3 ^3B2u -104.5571869873
1 ^1B1g -104.6523918503
2 ^1B1g -104.6453225074
3 ^1B1g -104.1097372442
1 ^3B1g -104.6706409553
2 ^3B1g -104.6434065488
3 ^3B1g -104.1239504710
1 ^1B1u -105.0197805397
2 ^1B1u -104.9294559072
3 ^1B1u -104.8391300956
1 ^3B1u -105.1043444788
2 ^3B1u -104.9423535844
3 ^3B1u -104.8819379792
1 ^1B2g -105.1719182223
2 ^1B2g -105.0491706948
3 ^1B2g -104.6062360352
1 ^3B2g -105.2296791008
2 ^3B2g -105.0602988934
3 ^3B2g -104.6217476124
1 ^1B3g -105.1719182222
2 ^1B3g -105.0491706948
3 ^1B3g -104.6062360354
1 ^3B3g -105.2296791007
2 ^3B3g -105.0602988933
3 ^3B3g -104.6217476126
1 ^1Au -104.8087194324
2 ^1Au -104.8069148517
3 ^1Au -104.1109538420
1 ^3Au -104.8388850971
2 ^3Au -104.8094018857
3 ^3Au -104.1502120897
Total SCF energy: -105.6634351912
Total RSTAR energy: -105.8611421641
Total CCSD energy: -105.8764670551
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.8513651 | 23.16682 | 186853.046 | 96.45 |
| ^1Ag | 2 | 0.9525521 | 25.92026 | 209061.023 | 95.89 |
| ^1Ag | 3 | 1.0641191 | 28.95615 | 233547.144 | 96.04 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.7429522 | 20.21676 | 163059.153 | 99.49 |
| ^3Ag | 2 | 0.9255932 | 25.18667 | 203144.224 | 98.58 |
| ^3Ag | 3 | 0.9938411 | 27.04379 | 218122.911 | 98.77 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.7042938 | 19.16481 | 154574.624 | 96.51 |
| ^1B3u | 2 | 0.8344177 | 22.70566 | 183133.513 | 96.26 |
| ^1B3u | 3 | 1.3085155 | 35.60652 | 287185.953 | 94.93 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.6044170 | 16.44702 | 132654.199 | 99.31 |
| ^3B3u | 2 | 0.8099494 | 22.03984 | 177763.348 | 98.97 |
| ^3B3u | 3 | 1.2945496 | 35.22649 | 284120.795 | 98.70 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.7042938 | 19.16481 | 154574.624 | 96.51 |
| ^1B2u | 2 | 0.8344177 | 22.70566 | 183133.513 | 96.26 |
| ^1B2u | 3 | 1.3085155 | 35.60652 | 287185.953 | 94.93 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.6044170 | 16.44702 | 132654.199 | 99.31 |
| ^3B2u | 2 | 0.8099494 | 22.03984 | 177763.348 | 98.97 |
| ^3B2u | 3 | 1.2945496 | 35.22649 | 284120.795 | 98.70 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.1982999 | 32.60740 | 262996.427 | 96.58 |
| ^1B1g | 2 | 1.2037097 | 32.75461 | 264183.735 | 96.44 |
| ^1B1g | 3 | 1.3394157 | 36.44735 | 293967.760 | 0.60 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.1800496 | 32.11078 | 258990.941 | 99.01 |
| ^3B1g | 2 | 1.2057092 | 32.80902 | 264622.583 | 98.90 |
| ^3B1g | 3 | 1.3114528 | 35.68645 | 287830.626 | 0.03 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.8346482 | 22.71193 | 183184.114 | 95.74 |
| ^1B1u | 2 | 0.9294383 | 25.29130 | 203988.137 | 95.62 |
| ^1B1u | 3 | 1.0148937 | 27.61666 | 222743.424 | 95.68 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.7547956 | 20.53903 | 165658.476 | 99.47 |
| ^3B1u | 2 | 0.9163488 | 24.93512 | 201115.313 | 98.55 |
| ^3B1u | 3 | 0.9735588 | 26.49188 | 213671.458 | 99.02 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.6847303 | 18.63246 | 150280.932 | 96.36 |
| ^1B2g | 2 | 0.8067953 | 21.95402 | 177071.091 | 96.74 |
| ^1B2g | 3 | 1.2462443 | 33.91203 | 273519.008 | 95.12 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.6286625 | 17.10678 | 137975.463 | 99.18 |
| ^3B2g | 2 | 0.7963381 | 21.66946 | 174776.002 | 99.15 |
| ^3B2g | 3 | 1.2323061 | 33.53276 | 270459.928 | 98.64 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.6847303 | 18.63246 | 150280.932 | 96.36 |
| ^1B3g | 2 | 0.8067953 | 21.95402 | 177071.091 | 96.74 |
| ^1B3g | 3 | 1.2462443 | 33.91203 | 273519.008 | 95.12 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.6286625 | 17.10678 | 137975.463 | 99.18 |
| ^3B3g | 2 | 0.7963381 | 21.66946 | 174776.002 | 99.15 |
| ^3B3g | 3 | 1.2323061 | 33.53276 | 270459.928 | 98.64 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 1.0468264 | 28.48559 | 229751.832 | 96.28 |
| ^1Au | 2 | 1.0487885 | 28.53899 | 230182.463 | 97.47 |
| ^1Au | 3 | 1.4478856 | 39.39897 | 317774.164 | 0.01 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 1.0190589 | 27.73000 | 223657.580 | 99.28 |
| ^3Au | 2 | 1.0433852 | 28.39196 | 228996.586 | 98.83 |
| ^3Au | 3 | 1.3338533 | 36.29600 | 292746.968 | 2.64 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -105.0251019249
2 ^1Ag -104.9239149364
3 ^1Ag -104.8123479579
1 ^3Ag -105.1335148796
2 ^3Ag -104.9508738586
3 ^3Ag -104.8826259365
1 ^1B3u -105.1721732421
2 ^1B3u -105.0420493673
3 ^1B3u -104.5679515595
1 ^3B3u -105.2720500464
2 ^3B3u -105.0665176367
3 ^3B3u -104.5819174482
1 ^1B2u -105.1721732420
2 ^1B2u -105.0420493673
3 ^1B2u -104.5679515595
1 ^3B2u -105.2720500464
2 ^3B2u -105.0665176367
3 ^3B2u -104.5819174483
1 ^1B1g -104.6781671517
2 ^1B1g -104.6727573772
3 ^1B1g -104.5370513726
1 ^3B1g -104.6964174882
2 ^3B1g -104.6707578388
3 ^3B1g -104.5650142168
1 ^1B1u -105.0418188114
2 ^1B1u -104.9470287081
3 ^1B1u -104.8615733328
1 ^3B1u -105.1216714937
2 ^3B1u -104.9601182564
3 ^3B1u -104.9029082484
1 ^1B2g -105.1917367385
2 ^1B2g -105.0696717937
3 ^1B2g -104.6302227443
1 ^3B2g -105.2478045843
2 ^3B2g -105.0801289868
3 ^3B2g -104.6441609385
1 ^1B3g -105.1917367385
2 ^1B3g -105.0696717936
3 ^1B3g -104.6302227443
1 ^3B3g -105.2478045843
2 ^3B3g -105.0801289868
3 ^3B3g -104.6441609385
1 ^1Au -104.8296406721
2 ^1Au -104.8276785744
3 ^1Au -104.4285814176
1 ^3Au -104.8574081302
2 ^3Au -104.8330818278
3 ^3Au -104.5426137137
Total SCF energy: -105.6634351912
Total RSTAR energy: -105.8764670551
Total CC3 energy: -105.8800567199
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.8521934 | 23.18936 | 187034.825 | 96.01 |
| ^1Ag | 2 | 0.9529676 | 25.93157 | 209152.207 | 95.21 |
| ^1Ag | 3 | 1.0641818 | 28.95786 | 233560.908 | 95.30 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.7444189 | 20.25667 | 163381.054 | 99.43 |
| ^3Ag | 2 | 0.9264333 | 25.20953 | 203328.614 | 98.30 |
| ^3Ag | 3 | 0.9946887 | 27.06686 | 218308.935 | 98.54 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.7052581 | 19.19105 | 154786.254 | 96.12 |
| ^1B3u | 2 | 0.8355463 | 22.73637 | 183381.205 | 95.78 |
| ^1B3u | 3 | 1.3071765 | 35.57008 | 286892.087 | 93.50 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.6057700 | 16.48384 | 132951.146 | 99.25 |
| ^3B3u | 2 | 0.8111515 | 22.07256 | 178027.178 | 98.83 |
| ^3B3u | 3 | 1.2935936 | 35.20047 | 283910.975 | 98.39 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.7052581 | 19.19105 | 154786.254 | 96.12 |
| ^1B2u | 2 | 0.8355463 | 22.73637 | 183381.205 | 95.78 |
| ^1B2u | 3 | 1.3071765 | 35.57008 | 286892.087 | 93.50 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.6057700 | 16.48384 | 132951.146 | 99.25 |
| ^3B2u | 2 | 0.8111515 | 22.07256 | 178027.178 | 98.83 |
| ^3B2u | 3 | 1.2935936 | 35.20047 | 283910.975 | 98.39 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.1980340 | 32.60016 | 262938.074 | 96.01 |
| ^1B1g | 2 | 1.2035576 | 32.75047 | 264150.360 | 95.80 |
| ^1B1g | 3 | 1.2691992 | 34.53667 | 278557.022 | 0.45 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.1800862 | 32.11178 | 258998.985 | 98.84 |
| ^3B1g | 2 | 1.2053985 | 32.80056 | 264554.391 | 98.68 |
| ^3B1g | 3 | 1.2412530 | 33.77621 | 272423.551 | 0.07 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.8348102 | 22.71634 | 183219.652 | 95.24 |
| ^1B1u | 2 | 0.9300004 | 25.30660 | 204111.504 | 94.83 |
| ^1B1u | 3 | 1.0151389 | 27.62333 | 222797.233 | 94.96 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.7560983 | 20.57448 | 165944.398 | 99.40 |
| ^3B1u | 2 | 0.9174076 | 24.96393 | 201347.691 | 98.27 |
| ^3B1u | 3 | 0.9746736 | 26.52222 | 213916.121 | 98.88 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.6860556 | 18.66852 | 150571.791 | 95.89 |
| ^1B2g | 2 | 0.8077666 | 21.98045 | 177284.270 | 96.36 |
| ^1B2g | 3 | 1.2453476 | 33.88763 | 273322.212 | 93.99 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.6299477 | 17.14175 | 138257.548 | 99.07 |
| ^3B2g | 2 | 0.7973442 | 21.69684 | 174996.832 | 99.05 |
| ^3B2g | 3 | 1.2320237 | 33.52507 | 270397.945 | 98.30 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.6860556 | 18.66852 | 150571.791 | 95.89 |
| ^1B3g | 2 | 0.8077666 | 21.98045 | 177284.270 | 96.36 |
| ^1B3g | 3 | 1.2453476 | 33.88763 | 273322.212 | 93.99 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.6299477 | 17.14175 | 138257.548 | 99.07 |
| ^3B3g | 2 | 0.7973442 | 21.69684 | 174996.832 | 99.05 |
| ^3B3g | 3 | 1.2320237 | 33.52507 | 270397.945 | 98.30 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 1.0465207 | 28.47728 | 229684.732 | 95.50 |
| ^1Au | 2 | 1.0494881 | 28.55802 | 230336.012 | 97.10 |
| ^1Au | 3 | 1.3753380 | 37.42485 | 301851.806 | 0.02 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 1.0203395 | 27.76485 | 223938.630 | 99.17 |
| ^3Au | 2 | 1.0427513 | 28.37471 | 228857.450 | 98.56 |
| ^3Au | 3 | 1.2617004 | 34.33261 | 276911.227 | 1.86 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -105.0278633452
2 ^1Ag -104.9270891355
3 ^1Ag -104.8158749112
1 ^3Ag -105.1356378558
2 ^3Ag -104.9536233791
3 ^3Ag -104.8853680134
1 ^1B3u -105.1747986467
2 ^1B3u -105.0445104631
3 ^1B3u -104.5728801792
1 ^3B3u -105.2742867195
2 ^3B3u -105.0689052057
3 ^3B3u -104.5864631229
1 ^1B2u -105.1747986467
2 ^1B2u -105.0445104631
3 ^1B2u -104.5728801793
1 ^3B2u -105.2742867195
2 ^3B2u -105.0689052057
3 ^3B2u -104.5864631230
1 ^1B1g -104.6820226920
2 ^1B1g -104.6764991101
3 ^1B1g -104.6108575286
1 ^3B1g -104.6999705029
2 ^3B1g -104.6746582105
3 ^3B1g -104.6388036812
1 ^1B1u -105.0452465512
2 ^1B1u -104.9500562713
3 ^1B1u -104.8649178246
1 ^3B1u -105.1239584018
2 ^3B1u -104.9626491295
3 ^3B1u -104.9053831492
1 ^1B2g -105.1940011538
2 ^1B2g -105.0722901455
3 ^1B2g -104.6347090800
1 ^3B2g -105.2501089720
2 ^3B2g -105.0827124783
3 ^3B2g -104.6480330209
1 ^1B3g -105.1940011538
2 ^1B3g -105.0722901455
3 ^1B3g -104.6347090800
1 ^3B3g -105.2501089720
2 ^3B3g -105.0827124783
3 ^3B3g -104.6480330210
1 ^1Au -104.8335360688
2 ^1Au -104.8305686174
3 ^1Au -104.5047186816
1 ^3Au -104.8597172373
2 ^3Au -104.8373054412
3 ^3Au -104.6183563221
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 911.624 169.112
Date and time (Linux) : Wed Oct 9 09:02:57 2019
Host name : nazare077.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 15 minutes 12 seconds
Total wall time used in DALTON: 2 minutes 49 seconds
Date and time (Linux) : Wed Oct 9 09:02:57 2019
Host name : nazare077.cluster
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