loos/BSE-PES
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
7c248fd600
BSE-PES/Data/diatomics/F2/DZ-FC/f2_f2-23.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

15268 lines
601 KiB
Plaintext
Raw Blame History

This file contains ambiguous Unicode characters

This file contains Unicode characters that might be confused with other characters. If you think that this is intentional, you can safely ignore this warning. Use the Escape button to reveal them.

************************************************************************
*************** 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 10:01:28 2019
Host name : nazare079.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/F2/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=9.0 Atoms=2
F 0.0000000 0.0000000000 0.000
F 0.00000000 0.0000000000 2.300
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: N2/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 2
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: D(oo,h)
Symmetry Independent Centres
----------------------------
9 : 0.00000000 0.00000000 1.15000000 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
---------------
F _1 18.998403
F _2 18.998403
Total mass: 37.996806 amu
Natural abundance: 100.000 %
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
----------------------------------------------------------------------
F 2 9.0000 27 15 [9s4p1d|3s2p1d]
----------------------------------------------------------------------
total: 2 18.0000 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
F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.1500000000
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.1500000000
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
Symmetry Ag ( 1)
1 F z [ 3 - 6 ]/2
Symmetry B3u ( 2)
2 F x [ 1 + 4 ]/2
Symmetry B2u ( 3)
3 F y [ 2 + 5 ]/2
Symmetry B1u ( 5)
4 F z [ 3 + 6 ]/2
Symmetry B2g ( 6)
5 F x [ 1 - 4 ]/2
Symmetry B3g ( 7)
6 F y [ 2 - 5 ]/2
Interatomic separations (in Angstrom):
--------------------------------------
F _1 F _2
------ ------
F _1: 0.000000
F _2: 1.217108 0.000000
Max interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr)
between atoms 2 and 1, "F _2" and "F _1".
Min YX interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F _2 F _1 1.217108
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 14.071650 0.000000 1.000000 0.000000
IC 14.071650 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 35914.69 MHz ( 1.197985 cm-1)
@ Nuclear repulsion energy : 35.217391304348 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 8 3 3 1 8 3 3 1
Symmetry Ag ( 1)
1 F s 1 + 2
2 F s 3 + 4
3 F s 5 + 6
4 F pz 11 - 12
5 F pz 17 - 18
6 F dxx 19 + 20
7 F dyy 25 + 26
8 F dzz 29 + 30
Symmetry B3u( 2)
9 F px 7 + 8
10 F px 13 + 14
11 F dxz 23 - 24
Symmetry B2u( 3)
12 F py 9 + 10
13 F py 15 + 16
14 F dyz 27 - 28
Symmetry B1g( 4)
15 F dxy 21 + 22
Symmetry B1u( 5)
16 F s 1 - 2
17 F s 3 - 4
18 F s 5 - 6
19 F pz 11 + 12
20 F pz 17 + 18
21 F dxx 19 - 20
22 F dyy 25 - 26
23 F dzz 29 - 30
Symmetry B2g( 6)
24 F px 7 - 8
25 F px 13 - 14
26 F dxz 23 + 24
Symmetry B3g( 7)
27 F py 9 - 10
28 F py 15 - 16
29 F dyz 27 + 28
Symmetry Au ( 8)
30 F 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
-26.389348 -1.901557 -0.775682
Huckel EHT eigenvalues for symmetry : 2
-0.830088
Huckel EHT eigenvalues for symmetry : 3
-0.830088
Huckel EHT eigenvalues for symmetry : 5
-26.390474 -1.405894 -0.507444
Huckel EHT eigenvalues for symmetry : 6
-0.629912
Huckel EHT eigenvalues for symmetry : 7
-0.629912
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 10:01:28 2019
Host name : nazare079.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 18
@ 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 9 | 3 1 1 0 2 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 18 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 -198.492719416 2.44D+00 -1.98D+02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.001400
@ MULPOP F _1 -0.00; F _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -198.661911194 4.53D-01 -1.69D-01 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.994903
@ MULPOP F _1 -0.00; F _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -198.670482192 1.17D-01 -8.57D-03 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.998611
@ MULPOP F _1 -0.00; F _2 -0.00;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -198.671215752 3.27D-02 -7.34D-04 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.997344
@ MULPOP F _1 0.00; F _2 0.00;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -198.671273618 4.49D-03 -5.79D-05 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.997585
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 6 -198.671274768 4.49D-04 -1.15D-06 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.997561
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -198.671274782 3.90D-05 -1.40D-08 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.997562
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 8 -198.671274782 3.06D-06 -1.04D-10 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.997561
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 9 -198.671274782 3.68D-07 -6.25D-13 3 1 1 0 2 1 1 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -198.671274782227 3.68D-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 : 18
Orbital occupations : 3 1 1 0 2 1 1 0
Sym Hartree-Fock orbital energies
1 Ag -26.40832448 -1.90388484 -0.82461637 1.48215810 1.63879180
3.63088863 3.80539537 7.46917123
2 B3u -0.86256531 1.34130042 3.41942846
3 B2u -0.86256531 1.34130042 3.41942846
4 B1g 3.80539537
5 B1u -26.40789776 -1.43687396 0.29928791 1.30708075 2.25689783
3.97772667 5.42579724 8.20958653
6 B2g -0.61468378 1.49250199 4.50462361
7 B3g -0.61468378 1.49250199 4.50462361
8 Au 3.97772667
E(LUMO) : 0.29928791 au (symmetry 5)
- E(HOMO) : -0.61468378 au (symmetry 6)
------------------------------------------
gap : 0.91397169 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: -198.671274782227
@ Nuclear repulsion: 35.217391304348
@ Electronic energy: -233.888666086575
@ Final gradient norm: 0.000000368117
Date and time (Linux) : Wed Oct 9 10:01:28 2019
Host name : nazare079.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (Ag )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7075 -0.0025 -0.0011 -0.2728 -0.2659 0.1064 -0.0000
2 F :s 0.0028 0.6448 0.2076 -1.2239 -1.1057 0.5918 -0.0000
3 F :s -0.0007 -0.0601 0.1074 1.6383 1.2435 -0.4161 0.0000
4 F :pz -0.0015 -0.1706 0.6663 -0.6224 0.7011 -0.3836 0.0000
5 F :pz 0.0011 0.0377 -0.0396 0.8107 -0.8763 0.3507 -0.0000
6 F :dxx -0.0004 -0.0027 0.0035 -0.0742 -0.0346 0.1607 0.3513
7 F :dyy -0.0004 -0.0027 0.0035 -0.0742 -0.0346 0.1607 -0.3513
8 F :dzz -0.0007 0.0156 -0.0253 -0.0618 -0.1667 -0.3846 0.0000
Orbital 8
1 F :s 0.3676
2 F :s 2.7773
3 F :s -0.8565
4 F :pz 0.0349
5 F :pz -0.0563
6 F :dxx -0.5961
7 F :dyy -0.5961
8 F :dzz -0.4924
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3
1 F :px 0.6749 -0.9595 0.0157
2 F :px -0.0228 1.0692 0.0552
3 F :dxz -0.0201 0.0048 0.6767
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3
1 F :py 0.6749 -0.9595 0.0157
2 F :py -0.0228 1.0692 0.0552
3 F :dyz -0.0201 0.0048 0.6767
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1
1 F :dxy 0.7025
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7075 0.0018 0.0028 0.0225 0.5557 0.0000 -0.2222
2 F :s 0.0026 0.7253 -0.3056 0.2298 2.1527 0.0000 -0.6419
3 F :s -0.0019 0.0469 -0.4257 0.4428 -3.9943 -0.0000 1.8662
4 F :pz -0.0012 0.1316 0.7162 0.9058 -0.1397 -0.0000 -0.1177
5 F :pz 0.0016 -0.0347 0.4379 -1.6634 1.3712 0.0000 -0.8753
6 F :dxx -0.0004 0.0008 -0.0015 0.0046 0.0886 0.3559 -0.3063
7 F :dyy -0.0004 0.0008 -0.0015 0.0046 0.0886 -0.3559 -0.3063
8 F :dzz -0.0005 -0.0049 0.0109 0.0339 0.1264 0.0000 0.4597
Orbital 8
1 F :s 0.3080
2 F :s 2.6286
3 F :s 0.0315
4 F :pz 0.0777
5 F :pz -0.4631
6 F :dxx -0.6052
7 F :dyy -0.6052
8 F :dzz -0.6334
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3
1 F :px 0.7560 -0.9101 0.0761
2 F :px 0.0253 1.3921 -0.2309
3 F :dxz 0.0007 0.0251 0.7547
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3
1 F :py 0.7560 -0.9101 0.0761
2 F :py 0.0253 1.3921 -0.2309
3 F :dyz 0.0007 0.0251 0.7547
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1
1 F :dxy 0.7118
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 10:01:28 2019
Host name : nazare079.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.4083
Freezing HF-orbital 16 of symmetry 5 and with orbital energy -26.4079
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 : 24
Number of t2 amplitudes : 1517
Total number of amplitudes in ccsd : 1541
Iter. 1: Coupled cluster MP2 energy : -199.0484527541118212
Iter. 1: Coupled cluster CC2 energy : -199.0484539182961328
Iter. 2: Coupled cluster CC2 energy : -199.0509591605262187
Iter. 3: Coupled cluster CC2 energy : -199.0511940160997142
Iter. 4: Coupled cluster CC2 energy : -199.0511887932698301
Iter. 5: Coupled cluster CC2 energy : -199.0511881674006247
Iter. 6: Coupled cluster CC2 energy : -199.0511889220514945
Iter. 7: Coupled cluster CC2 energy : -199.0511889155524159
CC2 energy converged to within 0.10D-07 is -199.051188915552
Final 2-norm of the CC vector function: 3.57576234D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.6712747822
Total MP2 energy: -199.0484527541
Total CC2 energy: -199.0511889156
+--------------------------------------------+
! 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: 1541
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no.415
Start vector guessed from diagonal
... selected element no.619
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1351842122 30.8899337475
2 1.5487145052 42.1426654326
3 1.6028378302 43.6154360238
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.916004703342594
@@ 1 2 -197.502474410350601
@@ 1 3 -197.448351085355370
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.8899 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7931 %
Double Excitation Contribution : 5.2069 %
||T1||/||T2|| : 4.2668
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 | | 0.965441 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 7 1 | 768 | 0.078563 |
| 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.124442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.194724
Printed all double excitations greater than 0.045637
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 42.1427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9227 %
Double Excitation Contribution : 2.0773 %
||T1||/||T2|| : 6.8658
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | -0.218445 |
| 3 3 | 1 1 | 13 | | 0.218445 |
| 6 6 | 1 1 | 21 | | -0.664733 |
| 7 7 | 1 1 | 23 | | 0.664733 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.037770 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.037770 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | 831 | -0.047521 |
| 7 5 3 1 | 1 1 1 2 | 15 7 | 858 | 0.047521 |
| 2 5 6 1 | 1 1 1 2 | 22 7 | 984 | 0.032270 |
| 3 5 7 1 | 1 1 1 2 | 24 7 | 1029 | -0.032270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.197912
Printed all double excitations greater than 0.028826
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 43.6154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3098 %
Double Excitation Contribution : 6.6902 %
||T1||/||T2|| : 3.7346
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.430923 |
| 3 3 | 1 1 | 13 | | 0.430923 |
| 6 6 | 1 1 | 21 | | -0.528525 |
| 7 7 | 1 1 | 23 | | -0.528525 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | 831 | -0.082715 |
| 7 5 3 1 | 1 1 1 2 | 15 7 | 858 | -0.082715 |
| 2 5 6 1 | 1 1 1 2 | 22 7 | 984 | 0.101642 |
| 3 5 7 1 | 1 1 1 2 | 24 7 | 1029 | 0.101642 |
| 3 2 7 6 | 1 1 1 1 | 24 22 | 1044 | -0.080886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.193194
Printed all double excitations greater than 0.051731
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3058
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 21
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0349511859 28.1624543585
2 1.4001882864 38.1010614287
3 1.4802905063 40.2807537080
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.016237729638220
@@ 1 2 -197.651000629108438
@@ 1 3 -197.570898409300611
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.1625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0794 %
Double Excitation Contribution (+/-): 0.2134 % / 0.7073 %
||T1||/||T2|| : 10.3741
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 | | 0.982094 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.034996 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.199077
Printed all double excitations greater than 0.019190
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 38.1011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7897 %
Double Excitation Contribution (+/-): 0.0774 % / 0.1329 %
||T1||/||T2|| : 21.7825
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.420518 |
| 3 3 | 1 1 | 13 | | 0.420518 |
| 6 6 | 1 1 | 21 | | 0.545912 |
| 7 7 | 1 1 | 23 | | 0.545912 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 831 | 0.009580 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 831 | -0.010618 |
| 7 5 3 1 | 1 1 1 2 | 15 7 | (+) 858 | 0.009580 |
| 7 5 3 1 | 1 1 1 2 | 15 7 | (-) 858 | -0.010618 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.199790
Printed all double excitations greater than 0.009172
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.2808 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6821 %
Double Excitation Contribution (+/-): 0.0933 % / 0.2246 %
||T1||/||T2|| : 17.7075
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.380909 |
| 3 3 | 1 1 | 13 | | -0.380909 |
| 6 6 | 1 1 | 21 | | 0.594300 |
| 7 7 | 1 1 | 23 | | -0.594300 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | -0.011303 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 831 | 0.013575 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 831 | -0.014274 |
| 7 5 3 1 | 1 1 1 2 | 15 7 | (+) 858 | -0.013575 |
| 7 5 3 1 | 1 1 1 2 | 15 7 | (-) 858 | 0.014274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9987
Printed all single excitations greater than 0.199682
Printed all double excitations greater than 0.011277
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3178649342 8.6495448506
2 1.3375893729 36.3976583412
3 1.6799529751 45.7138458596
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.733323981383023
@@ 2 2 -197.713599542649177
@@ 2 3 -197.371235940470115
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2469 %
Double Excitation Contribution : 2.7531 %
||T1||/||T2|| : 5.9433
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 13 | | 0.979336 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.039825 |
| 5 5 2 1 | 4 1 1 2 | 8 7 | 787 | -0.041451 |
| 5 5 2 1 | 6 1 1 2 | 10 7 | 789 | -0.040285 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.094595 |
| 2 5 5 1 | 2 6 1 1 | 13 6 | 773 | 0.036725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.197228
Printed all double excitations greater than 0.033185
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.3977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7963 %
Double Excitation Contribution : 4.2037 %
||T1||/||T2|| : 4.7738
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 14 | | 0.967522 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.047699 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | 0.042664 |
| 1 5 6 1 | 5 1 1 2 | 18 7 | 797 | 0.078943 |
| 1 5 6 1 | 1 2 1 2 | 14 8 | 812 | -0.041925 |
| 5 1 2 5 | 5 2 1 1 | 9 18 | 997 | 0.080440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.195751
Printed all double excitations greater than 0.041006
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 45.7138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6698 %
Double Excitation Contribution : 2.3302 %
||T1||/||T2|| : 6.4741
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 | | 0.986397 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 2 4 1 1 | 15 4 | 737 | 0.031157 |
| 4 5 7 1 | 1 3 1 1 | 19 3 | 722 | -0.075282 |
| 1 7 6 3 | 3 1 1 1 | 16 15 | 947 | 0.063364 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.197656
Printed all double excitations greater than 0.030530
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2574391698 7.0052761613
2 1.3092584810 35.6267355576
3 1.6547369224 45.0276821627
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.793749745710755
@@ 2 2 -197.741930434517201
@@ 2 3 -197.396451993121076
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1809 %
Double Excitation Contribution (+/-): 0.2126 % / 0.6065 %
||T1||/||T2|| : 11.0038
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 13 | | 0.987819 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 2 2 1 1 | 14 16 | (+) 299 | 0.019693 |
| 7 4 6 2 | 1 1 1 1 | 8 5 | (+) 508 | 0.018545 |
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.025692 |
| 5 5 2 1 | 6 1 1 2 | 10 7 | (-) 789 | 0.019750 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.041274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.199179
Printed all double excitations greater than 0.018101
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.6267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6448 %
Double Excitation Contribution (+/-): 0.4377 % / 0.9175 %
||T1||/||T2|| : 8.5318
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 14 | | 0.969984 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 1 1 2 | 18 7 | (+) 797 | 0.039569 |
| 1 5 6 1 | 5 1 1 2 | 18 7 | (-) 797 | -0.037132 |
| 5 1 2 5 | 5 2 1 1 | 9 18 | (-) 997 | -0.036649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.198640
Printed all double excitations greater than 0.023282
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 45.0277 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2099 %
Double Excitation Contribution (+/-): 0.2314 % / 0.5587 %
||T1||/||T2|| : 11.2059
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 | | 0.199890 |
| 2 1 | 1 2 | 3 | | 0.965859 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 2 4 1 1 | 6 4 | (+) 63 | -0.022112 |
| 6 1 5 1 | 2 4 1 1 | 12 4 | (+) 69 | -0.019101 |
| 4 5 7 1 | 1 3 1 1 | 19 3 | (-) 722 | 0.030694 |
| 1 7 6 3 | 3 1 1 1 | 16 15 | (-) 947 | -0.027171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.199208
Printed all double excitations greater than 0.017777
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3178649342 8.6495448506
2 1.3375893729 36.3976583412
3 1.6799529751 45.7138458596
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.733323981383023
@@ 3 2 -197.713599542649177
@@ 3 3 -197.371235940470115
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2469 %
Double Excitation Contribution : 2.7531 %
||T1||/||T2|| : 5.9433
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 14 | | 0.979336 |
+-----------------------------------------------------------------------------+
| 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.039825 |
| 4 5 6 1 | 1 2 1 2 | 14 8 | 812 | -0.040285 |
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.094595 |
| 1 5 7 1 | 5 1 1 2 | 19 7 | 798 | 0.036725 |
| 1 5 7 1 | 2 2 1 2 | 16 8 | 814 | -0.041451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.197228
Printed all double excitations greater than 0.033185
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.3977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7963 %
Double Excitation Contribution : 4.2037 %
||T1||/||T2|| : 4.7738
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 15 | | 0.967522 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | 0.042664 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.047699 |
| 7 5 1 1 | 1 4 2 2 | 3 10 | 839 | -0.041925 |
| 8 5 2 1 | 1 3 1 2 | 5 9 | 822 | 0.078943 |
| 1 1 7 5 | 1 3 1 1 | 15 19 | 1022 | 0.080440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.195751
Printed all double excitations greater than 0.041006
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 45.7138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6698 %
Double Excitation Contribution : 2.3302 %
||T1||/||T2|| : 6.4741
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 | | 0.986397 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 5 3 1 1 | 19 3 | 722 | -0.075282 |
| 1 5 7 1 | 3 4 1 1 | 17 4 | 739 | 0.031157 |
| 1 7 7 3 | 2 1 1 1 | 16 15 | 947 | 0.063364 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.197656
Printed all double excitations greater than 0.030530
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2574391698 7.0052761613
2 1.3092584810 35.6267355576
3 1.6547369224 45.0276821627
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.793749745710755
@@ 3 2 -197.741930434517201
@@ 3 3 -197.396451993121076
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1809 %
Double Excitation Contribution (+/-): 0.2126 % / 0.6065 %
||T1||/||T2|| : 11.0038
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 14 | | 0.987819 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 1 1 | 2 18 | (+) 325 | 0.019693 |
| 4 1 1 2 | 1 5 1 1 | 1 9 | (+) 545 | 0.018545 |
| 4 5 6 1 | 1 2 1 2 | 14 8 | (-) 812 | 0.019750 |
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.041274 |
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.025692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.199179
Printed all double excitations greater than 0.018101
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.6267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6448 %
Double Excitation Contribution (+/-): 0.4377 % / 0.9175 %
||T1||/||T2|| : 8.5318
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 15 | | 0.969984 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 3 1 2 | 5 9 | (+) 822 | 0.039569 |
| 8 5 2 1 | 1 3 1 2 | 5 9 | (-) 822 | -0.037132 |
| 1 1 7 5 | 1 3 1 1 | 15 19 | (-) 1022 | -0.036649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.198640
Printed all double excitations greater than 0.023282
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 45.0277 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2099 %
Double Excitation Contribution (+/-): 0.2314 % / 0.5587 %
||T1||/||T2|| : 11.2059
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 | | 0.199890 |
| 3 1 | 1 2 | 3 | | 0.965859 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 4 1 1 | 6 4 | (+) 63 | -0.022112 |
| 5 1 7 1 | 1 4 1 1 | 14 4 | (+) 71 | -0.019101 |
| 1 5 7 1 | 5 3 1 1 | 19 3 | (-) 722 | 0.030694 |
| 1 7 7 3 | 2 1 1 1 | 16 15 | (-) 947 | -0.027171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.199208
Printed all double excitations greater than 0.017777
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1272
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.271
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no. 10
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.5359755518 41.7960208782
2 1.5487146692 42.1426698953
3 1.6250036637 44.2185990353
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.515213363714935
@@ 4 2 -197.502474246349749
@@ 4 3 -197.426185251860744
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 41.7960 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5370 %
Double Excitation Contribution : 1.4630 %
||T1||/||T2|| : 8.2070
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 | | -0.283664 |
| 3 2 | 1 1 | 3 | | 0.283664 |
| 6 7 | 1 1 | 10 | | -0.642029 |
| 7 6 | 1 1 | 8 | | 0.642029 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | 0.040570 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | -0.040570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.198532
Printed all double excitations greater than 0.024191
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 42.1427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5015 %
Double Excitation Contribution : 2.4985 %
||T1||/||T2|| : 6.2469
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 | | 0.217965 |
| 3 2 | 1 1 | 3 | | 0.217965 |
| 6 7 | 1 1 | 10 | | 0.663305 |
| 7 6 | 1 1 | 8 | | 0.663305 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.075378 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | 0.047419 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | 0.047419 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | -0.032208 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.032208 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.197486
Printed all double excitations greater than 0.031613
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 44.2186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0745 %
Double Excitation Contribution : 5.9255 %
||T1||/||T2|| : 3.9845
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 | | -0.659850 |
| 3 2 | 1 1 | 3 | | -0.659850 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | 0.066151 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | 0.066151 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | -0.100278 |
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.049119 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.100278 |
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | 0.049119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9510
Printed all single excitations greater than 0.193984
Printed all double excitations greater than 0.048685
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2533
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no. 10
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.4802921821 40.2807993095
2 1.5359545977 41.7954506867
3 1.6147214326 43.9388052946
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.570896733473973
@@ 4 2 -197.515234317866430
@@ 4 3 -197.436467482948700
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 40.2808 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6821 %
Double Excitation Contribution (+/-): 0.0933 % / 0.2246 %
||T1||/||T2|| : 17.7084
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 | | 0.380905 |
| 3 2 | 1 1 | 3 | | 0.380905 |
| 6 7 | 1 1 | 10 | | 0.594303 |
| 7 6 | 1 1 | 8 | | 0.594303 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 2 1 | 2 6 | (+) 1043 | 0.013572 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.014271 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | (+) 1093 | 0.013572 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.014271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9987
Printed all single excitations greater than 0.199682
Printed all double excitations greater than 0.011276
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 41.7955 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3059 %
Double Excitation Contribution (+/-): 0.1889 % / 0.5052 %
||T1||/||T2|| : 11.9613
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 | | 0.282893 |
| 3 2 | 1 1 | 3 | | -0.282893 |
| 6 7 | 1 1 | 10 | | 0.645351 |
| 7 6 | 1 1 | 8 | | -0.645351 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.035045 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | (+) 1043 | -0.019438 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | 0.020469 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | (+) 1093 | 0.019438 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.020469 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9979
Printed all single excitations greater than 0.199305
Printed all double excitations greater than 0.016662
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 43.9388 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1192 %
Double Excitation Contribution (+/-): 1.1598 % / 1.7210 %
||T1||/||T2|| : 5.8062
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 | | -0.593734 |
| 3 2 | 1 1 | 3 | | -0.593734 |
| 6 7 | 1 1 | 10 | | 0.364683 |
| 7 6 | 1 1 | 8 | | 0.364683 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | 0.050198 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | 0.050198 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | (+) 1043 | 0.037082 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.039178 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | (+) 1093 | 0.037082 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.039178 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | 0.053803 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | 0.053803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.197098
Printed all double excitations greater than 0.033946
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1468
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no. 22
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7565279429 20.5861725195
2 1.3871276487 37.7456633963
3 1.4579813435 39.6736905090
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.294660972662911
@@ 5 2 -197.664061266881106
@@ 5 3 -197.593207572049039
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.5862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3440 %
Double Excitation Contribution : 2.6560 %
||T1||/||T2|| : 6.0540
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.956918 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.097854 |
| 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | 0.039099 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.197326
Printed all double excitations greater than 0.032595
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.7457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1557 %
Double Excitation Contribution : 2.8443 %
||T1||/||T2|| : 5.8445
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | -0.694426 |
| 3 7 | 1 1 | 24 | | 0.694426 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 7 | 155 | -0.061047 |
| 5 1 1 1 | 1 2 2 2 | 7 7 | 157 | 0.061047 |
| 7 1 3 1 | 1 2 1 2 | 15 7 | 165 | 0.044644 |
| 1 1 5 1 | 1 2 1 2 | 17 7 | 167 | -0.044644 |
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | 0.045129 |
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.045129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.197135
Printed all double excitations greater than 0.033730
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.6737 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4000 %
Double Excitation Contribution : 5.6000 %
||T1||/||T2|| : 4.1057
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | 0.520717 |
| 3 7 | 1 1 | 24 | | 0.520717 |
| 5 1 | 1 1 | 1 | | -0.552848 |
| 5 1 | 2 2 | 8 | | 0.283128 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 7 | 155 | 0.061932 |
| 5 1 1 1 | 1 2 2 2 | 7 7 | 157 | 0.061932 |
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | -0.103192 |
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.070269 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.070269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.194319
Printed all double excitations greater than 0.047329
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2911
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no. 22
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4943364474 13.4515789996
2 1.2700684698 34.5603211057
3 1.3389034431 36.4334160091
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.556852468138146
@@ 5 2 -197.781120445715061
@@ 5 3 -197.712285472495836
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5707 %
Double Excitation Contribution (+/-): 0.1184 % / 0.3109 %
||T1||/||T2|| : 15.2302
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.987151 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 1 2 1 | 7 1 | (-) 7 | 0.014271 |
| 5 1 1 1 | 2 2 1 2 | 2 7 | (-) 152 | 0.013614 |
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.015696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.199570
Printed all double excitations greater than 0.013104
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.5603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3477 %
Double Excitation Contribution (+/-): 0.2499 % / 0.4024 %
||T1||/||T2|| : 12.3415
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | 0.654597 |
| 3 7 | 1 1 | 24 | | 0.654597 |
| 5 1 | 1 1 | 1 | | 0.204782 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 7 | (-) 155 | 0.025181 |
| 5 1 1 1 | 1 2 2 2 | 7 7 | (-) 157 | 0.025181 |
| 6 1 1 2 | 1 1 2 1 | 3 5 | (+) 679 | -0.020720 |
| 7 1 1 3 | 1 1 2 1 | 3 6 | (+) 1059 | -0.020720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9492
Printed all single excitations greater than 0.199347
Printed all double excitations greater than 0.016153
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.4334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0861 %
Double Excitation Contribution (+/-): 0.3471 % / 0.5668 %
||T1||/||T2|| : 10.4125
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | 0.693920 |
| 3 7 | 1 1 | 24 | | -0.693920 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 7 | (-) 155 | 0.027795 |
| 5 1 1 1 | 1 2 2 2 | 7 7 | (-) 157 | -0.027795 |
| 6 1 1 2 | 1 1 2 1 | 3 5 | (+) 679 | -0.026299 |
| 7 1 1 3 | 1 1 2 1 | 3 6 | (+) 1059 | 0.026299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.199084
Printed all double excitations greater than 0.019120
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no.146
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5438804736 14.7997405308
2 1.5102674404 41.0964675811
3 1.5890537115 43.2403510728
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.507308441975368
@@ 6 2 -197.540921475132251
@@ 6 3 -197.462135204090828
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7997 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0515 %
Double Excitation Contribution : 3.9485 %
||T1||/||T2|| : 4.9321
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 | 5 | | 0.973670 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.051202 |
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.128370 |
| 1 1 5 2 | 5 2 1 1 | 21 6 | 146 | 0.044156 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.056712 |
| 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.048800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.196012
Printed all double excitations greater than 0.039742
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 41.0965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7434 %
Double Excitation Contribution : 2.2566 %
||T1||/||T2|| : 6.5814
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 14 | | 0.834553 |
| 5 2 | 2 1 | 6 | | -0.503498 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.042860 |
| 5 1 1 2 | 3 2 1 1 | 3 6 | 128 | 0.043449 |
| 1 1 5 2 | 3 1 1 1 | 19 5 | 119 | 0.032408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.197731
Printed all double excitations greater than 0.030044
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 43.2404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3621 %
Double Excitation Contribution : 7.6379 %
||T1||/||T2|| : 3.4774
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 14 | | -0.498115 |
| 1 6 | 2 1 | 15 | | -0.214656 |
| 5 2 | 2 1 | 6 | | -0.789797 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 3 2 1 1 | 3 6 | 128 | -0.147703 |
| 1 1 5 2 | 3 1 1 1 | 19 5 | 119 | -0.121280 |
| 6 5 2 6 | 1 5 1 1 | 13 17 | 413 | 0.060220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.192210
Printed all double excitations greater than 0.055274
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4962089191 13.5025315448
2 1.4552705583 39.5999262903
3 1.5808675939 43.0175954825
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.554979996499355
@@ 6 2 -197.595918357290486
@@ 6 3 -197.470321321658304
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9978 %
Double Excitation Contribution (+/-): 0.2232 % / 0.7790 %
||T1||/||T2|| : 9.9391
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 | 5 | | 0.987101 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.052762 |
| 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | 0.020958 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.027974 |
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.023845 |
| 7 5 2 7 | 2 1 1 1 | 4 14 | (+) 1287 | 0.022047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.198995
Printed all double excitations greater than 0.020022
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 39.5999 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3723 %
Double Excitation Contribution (+/-): 0.1761 % / 0.4516 %
||T1||/||T2|| : 12.5825
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 14 | | 0.841422 |
| 5 2 | 2 1 | 6 | | -0.512983 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 3 2 1 1 | 3 6 | (-) 128 | 0.017727 |
| 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | 0.016936 |
| 5 1 2 1 | 3 1 1 2 | 7 6 | (+) 577 | -0.022646 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.199371
Printed all double excitations greater than 0.015845
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 43.0176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5161 %
Double Excitation Contribution (+/-): 0.8869 % / 1.5970 %
||T1||/||T2|| : 6.2657
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 14 | | -0.449715 |
| 1 6 | 2 1 | 15 | | -0.499598 |
| 5 2 | 2 1 | 6 | | -0.715830 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.040635 |
| 5 1 1 2 | 3 2 1 1 | 3 6 | (+) 128 | -0.060355 |
| 5 1 1 2 | 3 2 1 1 | 3 6 | (-) 128 | -0.059218 |
| 1 1 5 2 | 3 1 1 1 | 19 5 | (-) 119 | -0.053826 |
| 5 1 2 1 | 3 1 1 2 | 7 6 | (+) 577 | 0.038450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.197500
Printed all double excitations greater than 0.031521
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no.147
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5438804736 14.7997405308
2 1.5102674404 41.0964675811
3 1.5890537115 43.2403510728
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.507308441975368
@@ 7 2 -197.540921475132251
@@ 7 3 -197.462135204090828
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7997 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0515 %
Double Excitation Contribution : 3.9485 %
||T1||/||T2|| : 4.9321
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 | 6 | | 0.973670 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.051202 |
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.128370 |
| 2 1 6 3 | 1 1 1 1 | 22 6 | 147 | 0.044156 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.056712 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.048800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.196012
Printed all double excitations greater than 0.039742
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 41.0965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7434 %
Double Excitation Contribution : 2.2566 %
||T1||/||T2|| : 6.5814
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 15 | | 0.834553 |
| 5 3 | 2 1 | 7 | | -0.503498 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 20 5 | 120 | 0.032408 |
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.042860 |
| 5 1 1 3 | 4 1 1 1 | 4 6 | 129 | 0.043449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.197731
Printed all double excitations greater than 0.030044
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 43.2404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3621 %
Double Excitation Contribution : 7.6379 %
||T1||/||T2|| : 3.4774
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 15 | | -0.498115 |
| 1 7 | 2 1 | 16 | | -0.214656 |
| 5 3 | 2 1 | 7 | | -0.789797 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 20 5 | 120 | -0.121280 |
| 5 1 1 3 | 4 1 1 1 | 4 6 | 129 | -0.147703 |
| 5 5 1 7 | 2 6 1 1 | 2 19 | 452 | 0.060220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.192210
Printed all double excitations greater than 0.055274
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4962089191 13.5025315448
2 1.4552705583 39.5999262903
3 1.5808675939 43.0175954825
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.554979996499355
@@ 7 2 -197.595918357290486
@@ 7 3 -197.470321321658304
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9978 %
Double Excitation Contribution (+/-): 0.2232 % / 0.7790 %
||T1||/||T2|| : 9.9391
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 | 6 | | 0.987101 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.052762 |
| 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | 0.020958 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.027974 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | (+) 413 | -0.022047 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.023845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.198995
Printed all double excitations greater than 0.020022
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 39.5999 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3723 %
Double Excitation Contribution (+/-): 0.1761 % / 0.4516 %
||T1||/||T2|| : 12.5825
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 15 | | 0.841422 |
| 5 3 | 2 1 | 7 | | -0.512983 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 1 1 1 | 4 6 | (-) 129 | 0.017727 |
| 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | 0.016936 |
| 3 1 5 1 | 1 2 1 2 | 12 7 | (+) 810 | -0.022646 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.199371
Printed all double excitations greater than 0.015845
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 43.0176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5161 %
Double Excitation Contribution (+/-): 0.8869 % / 1.5970 %
||T1||/||T2|| : 6.2657
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 15 | | -0.449715 |
| 1 7 | 2 1 | 16 | | -0.499598 |
| 5 3 | 2 1 | 7 | | -0.715830 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 20 5 | (-) 120 | -0.053826 |
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.040635 |
| 5 1 1 3 | 4 1 1 1 | 4 6 | (+) 129 | -0.060355 |
| 5 1 1 3 | 4 1 1 1 | 4 6 | (-) 129 | -0.059218 |
| 3 1 5 1 | 1 2 1 2 | 12 7 | (+) 810 | 0.038450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.197500
Printed all double excitations greater than 0.031521
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1272
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no.755
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.3796031637 37.5409117454
2 1.3871279621 37.7456719258
3 1.7808205260 48.4585915431
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.671585751826115
@@ 8 2 -197.664060953427196
@@ 8 3 -197.270368389509940
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 37.5409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3285 %
Double Excitation Contribution : 2.6715 %
||T1||/||T2|| : 6.0359
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | -0.693845 |
| 3 6 | 1 1 | 8 | | 0.693852 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | 0.043161 |
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.059884 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | -0.059884 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.043163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.197310
Printed all double excitations greater than 0.032689
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.7457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1557 %
Double Excitation Contribution : 2.8443 %
||T1||/||T2|| : 5.8445
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.694422 |
| 3 6 | 1 1 | 8 | | 0.694431 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | -0.044640 |
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.061045 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | 0.061045 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.044642 |
| 5 6 1 7 | 3 1 2 1 | 9 10 | 234 | -0.033936 |
| 5 6 1 7 | 2 2 2 1 | 8 11 | 258 | -0.033935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.197135
Printed all double excitations greater than 0.033730
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 48.4586 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7810 %
Double Excitation Contribution : 5.2190 %
||T1||/||T2|| : 4.2616
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 | 5 | | -0.687442 |
| 7 2 | 1 1 | 3 | | 0.687370 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | -0.090096 |
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | -0.064044 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | 0.064051 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | 0.090085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.194711
Printed all double excitations greater than 0.045690
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2533
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.3389036066 36.4334204599
2 1.3800628858 37.5534214203
3 1.7579425124 47.8360491248
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.712285308930603
@@ 8 2 -197.671126029720284
@@ 8 3 -197.293246403119781
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 36.4334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0861 %
Double Excitation Contribution (+/-): 0.3471 % / 0.5668 %
||T1||/||T2|| : 10.4125
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.693920 |
| 3 6 | 1 1 | 8 | | 0.693921 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.027794 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.027794 |
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.026297 |
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.026297 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.199084
Printed all double excitations greater than 0.019120
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.5534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8816 %
Double Excitation Contribution (+/-): 0.4240 % / 0.6944 %
||T1||/||T2|| : 9.4027
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.699397 |
| 3 6 | 1 1 | 8 | | -0.699393 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | -0.021774 |
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | -0.030200 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.030201 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | 0.021775 |
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | 0.028600 |
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.028600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198878
Printed all double excitations greater than 0.021151
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 47.8360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6903 %
Double Excitation Contribution (+/-): 0.8910 % / 1.4187 %
||T1||/||T2|| : 6.5035
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 | 5 | | -0.693708 |
| 7 2 | 1 1 | 3 | | -0.693699 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | -0.043257 |
| 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | -0.046896 |
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.034595 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.034596 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | -0.043255 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | -0.046893 |
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.033189 |
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.033190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.197677
Printed all double excitations greater than 0.030395
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 24
Number of t2 amplitudes : 1517
Total number of amplitudes in ccsd : 1541
Iter. 1: Coupled cluster RSTAR energy : -199.0511889155524159
Iter. 1: Coupled cluster CCSD energy : -199.0501252792924447
Iter. 2: Coupled cluster CCSD energy : -199.0558987597794101
Iter. 3: Coupled cluster CCSD energy : -199.0562418434385279
Iter. 4: Coupled cluster CCSD energy : -199.0563260891784694
Iter. 5: Coupled cluster CCSD energy : -199.0563208681501237
Iter. 6: Coupled cluster CCSD energy : -199.0563068626454708
Iter. 7: Coupled cluster CCSD energy : -199.0563069242273002
Iter. 8: Coupled cluster CCSD energy : -199.0563066559116407
Iter. 9: Coupled cluster CCSD energy : -199.0563066648252288
CCSD energy converged to within 0.10D-07 is -199.056306664825
Final 2-norm of the CC vector function: 1.69785205D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.6712747822
Total RSTAR energy: -199.0511889156
Total CCSD energy: -199.0563066648
+--------------------------------------------+
! 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: 1541
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 0.7646397363 20.8069056469
2 0.7750123598 21.0891590892
3 1.0931297299 29.7455730722
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.291666928515724
@@ 1 2 -198.281294305052938
@@ 1 3 -197.963176934903316
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.8069 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2139 %
Double Excitation Contribution : 99.7861 %
||T1||/||T2|| : 0.0463
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 21 | | 0.029978 |
| 6 6 | 2 1 | 22 | | 0.010048 |
| 7 7 | 1 1 | 23 | | -0.029978 |
| 7 7 | 2 1 | 24 | | -0.010048 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.644107 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.644107 |
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.249377 |
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.249377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.009250
Printed all double excitations greater than 0.199786
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.0892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.3099 %
Double Excitation Contribution : 97.6901 %
||T1||/||T2|| : 0.1538
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 | | -0.143449 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.630988 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.630988 |
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.258142 |
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.258142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.030397
Printed all double excitations greater than 0.197677
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.7456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.2937 %
Double Excitation Contribution : 13.7063 %
||T1||/||T2|| : 2.5092
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 | | 0.921080 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 7 1 | 768 | 0.084104 |
| 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.269261 |
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.112429 |
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.112429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.185789
Printed all double excitations greater than 0.074044
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3058
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 1.0249866338 27.8913051025
2 1.3926600565 37.8962078720
3 1.4739192474 40.1073829343
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.031320031021920
@@ 1 2 -197.663646608300382
@@ 1 3 -197.582387417466293
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.8913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7795 %
Double Excitation Contribution (+/-): 0.1730 % / 1.0476 %
||T1||/||T2|| : 8.9962
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 | | 0.980405 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.045336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.198776
Printed all double excitations greater than 0.022096
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.8962 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6699 %
Double Excitation Contribution (+/-): 0.0841 % / 0.2460 %
||T1||/||T2|| : 17.3760
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.432245 |
| 3 3 | 1 1 | 13 | | 0.432245 |
| 6 6 | 1 1 | 21 | | 0.536647 |
| 7 7 | 1 1 | 23 | | 0.536647 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.011898 |
| 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | 0.011898 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 831 | -0.011781 |
| 7 5 3 1 | 1 1 1 2 | 15 7 | (-) 858 | -0.011781 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.199670
Printed all double excitations greater than 0.011491
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.1074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5895 %
Double Excitation Contribution (+/-): 0.0671 % / 0.3434 %
||T1||/||T2|| : 15.5767
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.406360 |
| 3 3 | 1 1 | 13 | | -0.406360 |
| 6 6 | 1 1 | 21 | | 0.576796 |
| 7 7 | 1 1 | 23 | | -0.576796 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | -0.013680 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 831 | -0.013740 |
| 7 5 3 1 | 1 1 1 2 | 15 7 | (-) 858 | 0.013740 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9981
Printed all single excitations greater than 0.199589
Printed all double excitations greater than 0.012813
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
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 0.3153626496 8.5814542225
2 1.3080980522 35.5951586821
3 1.3442085793 36.5777761087
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.740944015271452
@@ 2 2 -197.748208612646096
@@ 2 3 -197.712098085561024
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1401 %
Double Excitation Contribution : 3.8599 %
||T1||/||T2|| : 4.9907
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 13 | | 0.973570 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.051556 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.132122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.196102
Printed all double excitations greater than 0.039293
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.5952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.6069 %
Double Excitation Contribution : 63.3931 %
||T1||/||T2|| : 0.7599
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 14 | | 0.593394 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.307152 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | -0.707870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.121007
Printed all double excitations greater than 0.159240
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.5778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.3143 %
Double Excitation Contribution : 29.6857 %
||T1||/||T2|| : 1.5390
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 14 | | 0.818881 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.132866 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.468205 |
| 1 5 6 1 | 5 1 1 2 | 18 7 | 797 | 0.112301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.167707
Printed all double excitations greater than 0.108969
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
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 0.2545487048 6.9266226059
2 1.2738367393 34.6628609331
3 1.3090224974 35.6203141157
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.801757960046501
@@ 2 2 -197.782469925554636
@@ 2 3 -197.747284167445230
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9266 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0198 %
Double Excitation Contribution (+/-): 0.1586 % / 0.8216 %
||T1||/||T2|| : 10.0509
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 13 | | 0.986601 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.029863 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.052854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.199017
Printed all double excitations greater than 0.019801
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.6629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 55.1480 %
Double Excitation Contribution (+/-): 0.7910 % / 44.0610 %
||T1||/||T2|| : 1.1089
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 14 | | 0.717362 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | -0.234284 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.602027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.148523
Printed all double excitations greater than 0.133943
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.6203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1743 %
Double Excitation Contribution (+/-): 0.4555 % / 4.3702 %
||T1||/||T2|| : 4.4410
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 14 | | 0.944810 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.168888 |
| 1 5 6 1 | 5 1 1 2 | 18 7 | (+) 797 | 0.044674 |
| 1 5 6 1 | 5 1 1 2 | 18 7 | (-) 797 | -0.053154 |
| 5 1 2 5 | 5 2 1 1 | 9 18 | (-) 997 | -0.044155 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.195115
Printed all double excitations greater than 0.043935
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
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 0.3153626496 8.5814542225
2 1.3080980522 35.5951586821
3 1.3442085793 36.5777761087
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.740944015271452
@@ 3 2 -197.748208612646096
@@ 3 3 -197.712098085561024
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1401 %
Double Excitation Contribution : 3.8599 %
||T1||/||T2|| : 4.9907
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 14 | | 0.973570 |
+-----------------------------------------------------------------------------+
| 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.051556 |
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.132122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.196102
Printed all double excitations greater than 0.039293
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.5952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.6069 %
Double Excitation Contribution : 63.3931 %
||T1||/||T2|| : 0.7599
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 15 | | 0.593394 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.307152 |
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | -0.707870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.121007
Printed all double excitations greater than 0.159240
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.5778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.3143 %
Double Excitation Contribution : 29.6857 %
||T1||/||T2|| : 1.5390
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 15 | | 0.818881 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.132866 |
| 8 5 2 1 | 1 3 1 2 | 5 9 | 822 | 0.112301 |
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.468205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.167707
Printed all double excitations greater than 0.108969
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
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 0.2545487048 6.9266226059
2 1.2738367393 34.6628609331
3 1.3090224974 35.6203141157
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.801757960046501
@@ 3 2 -197.782469925554636
@@ 3 3 -197.747284167445230
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9266 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0198 %
Double Excitation Contribution (+/-): 0.1586 % / 0.8216 %
||T1||/||T2|| : 10.0509
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 14 | | 0.986601 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.052854 |
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.029863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.199017
Printed all double excitations greater than 0.019801
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.6629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 55.1480 %
Double Excitation Contribution (+/-): 0.7910 % / 44.0610 %
||T1||/||T2|| : 1.1089
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 15 | | 0.717362 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | -0.234284 |
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.602027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.148523
Printed all double excitations greater than 0.133943
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.6203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1743 %
Double Excitation Contribution (+/-): 0.4555 % / 4.3702 %
||T1||/||T2|| : 4.4410
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 15 | | 0.944810 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 3 1 2 | 5 9 | (+) 822 | 0.044674 |
| 8 5 2 1 | 1 3 1 2 | 5 9 | (-) 822 | -0.053154 |
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.168888 |
| 1 1 7 5 | 1 3 1 1 | 15 19 | (-) 1022 | -0.044155 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.195115
Printed all double excitations greater than 0.043935
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1272
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7646396279 20.8069026959
2 1.4076832151 38.3050088111
3 1.5320451510 41.6890692311
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.291667036963986
@@ 4 2 -197.648623449757764
@@ 4 3 -197.524261513818033
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.8069 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1093 %
Double Excitation Contribution : 99.8907 %
||T1||/||T2|| : 0.0331
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | -0.021435 |
| 6 7 | 2 1 | 11 | | -0.007184 |
| 7 6 | 1 1 | 8 | | -0.021435 |
| 7 6 | 2 1 | 9 | | -0.007184 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.921109 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.356624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.006613
Printed all double excitations greater than 0.199891
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 38.3050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.6925 %
Double Excitation Contribution : 97.3075 %
||T1||/||T2|| : 0.1663
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 | | 0.090520 |
| 3 2 | 1 1 | 3 | | 0.090520 |
| 6 7 | 1 1 | 10 | | 0.071836 |
| 7 6 | 1 1 | 8 | | 0.071836 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.336426 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.901681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.032818
Printed all double excitations greater than 0.197289
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.6891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4648 %
Double Excitation Contribution : 1.5352 %
||T1||/||T2|| : 8.0087
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 | | -0.339048 |
| 3 2 | 1 1 | 3 | | 0.339048 |
| 6 7 | 1 1 | 10 | | -0.614291 |
| 7 6 | 1 1 | 8 | | 0.614291 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | 0.034971 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | -0.034971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.198459
Printed all double excitations greater than 0.024780
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2533
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7421780880 20.1956931061
2 1.3352992485 36.3353408871
3 1.4739196788 40.1073946755
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.314128576777819
@@ 4 2 -197.721007416293020
@@ 4 3 -197.582386985987370
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.1957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4353 %
Double Excitation Contribution (+/-): 0.0752 % / 99.4895 %
||T1||/||T2|| : 0.0661
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | -0.043450 |
| 6 7 | 2 1 | 11 | | -0.014712 |
| 7 6 | 1 1 | 8 | | 0.043450 |
| 7 6 | 2 1 | 9 | | 0.014712 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.936824 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.304940 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.013195
Printed all double excitations greater than 0.199564
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.3353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.8251 %
Double Excitation Contribution (+/-): 0.0928 % / 94.0821 %
||T1||/||T2|| : 0.2487
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 | | -0.139709 |
| 3 2 | 1 1 | 3 | | 0.139709 |
| 6 7 | 1 1 | 10 | | -0.095960 |
| 7 6 | 1 1 | 8 | | 0.095960 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.281752 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.904226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.048270
Printed all double excitations greater than 0.194088
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.1074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5896 %
Double Excitation Contribution (+/-): 0.0671 % / 0.3433 %
||T1||/||T2|| : 15.5776
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 | | 0.406367 |
| 3 2 | 1 1 | 3 | | 0.406367 |
| 6 7 | 1 1 | 10 | | 0.576792 |
| 7 6 | 1 1 | 8 | | 0.576792 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.013737 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.013737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9980
Printed all single excitations greater than 0.199589
Printed all double excitations greater than 0.012813
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1468
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 0.7533306471 20.4991696767
2 1.2964396620 35.2779177473
3 1.2972208892 35.2991760215
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.302976017676968
@@ 5 2 -197.759867002840082
@@ 5 3 -197.759085775615659
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.4992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1087 %
Double Excitation Contribution : 3.8913 %
||T1||/||T2|| : 4.9698
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.949401 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.131935 |
| 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | 0.041214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.196070
Printed all double excitations greater than 0.039453
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.2779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.3733 %
Double Excitation Contribution : 94.6267 %
||T1||/||T2|| : 0.2383
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | 0.158320 |
| 3 7 | 1 1 | 24 | | -0.158320 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.669157 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | -0.669157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.046361
Printed all double excitations greater than 0.194553
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.2992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.6903 %
Double Excitation Contribution : 79.3097 %
||T1||/||T2|| : 0.5108
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | -0.139744 |
| 3 7 | 1 1 | 24 | | -0.139744 |
| 5 1 | 1 1 | 1 | | 0.403329 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | -0.599717 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | -0.599717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.090973
Printed all double excitations greater than 0.178112
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2911
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 0.4871493664 13.2560085773
2 0.8677325682 23.6122043042
3 0.8709455836 23.6996349016
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.569157298406509
@@ 5 2 -198.188574096647159
@@ 5 3 -198.185361081213387
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2560 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4891 %
Double Excitation Contribution (+/-): 0.1059 % / 0.4049 %
||T1||/||T2|| : 13.9553
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.986275 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 1 2 1 | 7 1 | (-) 7 | 0.016786 |
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.015427 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.199488
Printed all double excitations greater than 0.014295
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.6122 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5953 %
Double Excitation Contribution (+/-): 0.0758 % / 99.3289 %
||T1||/||T2|| : 0.0774
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | -0.046424 |
| 3 7 | 1 1 | 24 | | 0.046424 |
| 6 2 | 1 1 | 13 | | 0.023653 |
| 7 3 | 1 1 | 15 | | -0.023653 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.697888 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | 0.697888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.015431
Printed all double excitations greater than 0.199404
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.6996 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0249 %
Double Excitation Contribution (+/-): 0.0739 % / 98.9012 %
||T1||/||T2|| : 0.1018
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | -0.051213 |
| 3 7 | 1 1 | 24 | | -0.051213 |
| 5 1 | 1 1 | 1 | | -0.048243 |
| 5 1 | 1 2 | 7 | | -0.034726 |
| 6 2 | 1 1 | 13 | | 0.021029 |
| 7 3 | 1 1 | 15 | | 0.021029 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.696222 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.696222 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.020248
Printed all double excitations greater than 0.198972
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
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 0.5279692129 14.3667731024
2 1.1384490513 30.9787745387
3 1.5010963598 40.8469097838
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.528337451958066
@@ 6 2 -197.917857613512524
@@ 6 3 -197.555210304984513
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3668 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7253 %
Double Excitation Contribution : 8.2747 %
||T1||/||T2|| : 3.3294
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 | 5 | | 0.951226 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.076114 |
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.232281 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.060398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.191547
Printed all double excitations greater than 0.057532
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.9788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.6905 %
Double Excitation Contribution : 93.3095 %
||T1||/||T2|| : 0.2678
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 15 | | 0.069605 |
| 5 2 | 1 1 | 5 | | 0.233974 |
| 5 2 | 2 1 | 6 | | 0.060745 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.928744 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.051732
Printed all double excitations greater than 0.193194
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.8469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8867 %
Double Excitation Contribution : 5.1133 %
||T1||/||T2|| : 4.3077
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 14 | | 0.829185 |
| 5 2 | 2 1 | 6 | | -0.470854 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.051608 |
| 5 1 1 2 | 3 2 1 1 | 3 6 | 128 | 0.085058 |
| 1 1 5 2 | 5 2 1 1 | 21 6 | 146 | 0.052415 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.093709 |
| 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.053776 |
| 6 5 1 5 | 2 4 2 1 | 4 18 | 802 | -0.056218 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.194820
Printed all double excitations greater than 0.045225
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
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 0.4892605560 13.3134569682
2 1.0685696454 29.0772591755
3 1.4448579114 39.3165837571
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.567046108819682
@@ 6 2 -197.987737019445689
@@ 6 3 -197.611448753381552
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4778 %
Double Excitation Contribution (+/-): 0.1447 % / 1.3775 %
||T1||/||T2|| : 8.0432
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 | 5 | | 0.984151 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.088415 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.029740 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.198472
Printed all double excitations greater than 0.024676
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.0773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.7696 %
Double Excitation Contribution (+/-): 1.4372 % / 84.7932 %
||T1||/||T2|| : 0.3996
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 15 | | 0.149440 |
| 5 2 | 1 1 | 5 | | 0.311094 |
| 5 2 | 2 1 | 6 | | 0.080943 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | -0.888383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.074215
Printed all double excitations greater than 0.185721
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.3166 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9034 %
Double Excitation Contribution (+/-): 0.1514 % / 0.9452 %
||T1||/||T2|| : 9.4969
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 14 | | 0.829182 |
| 5 2 | 2 1 | 6 | | -0.526100 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 3 2 1 1 | 3 6 | (-) 128 | 0.029952 |
| 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | 0.042838 |
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.021143 |
| 5 1 2 1 | 3 1 1 2 | 7 6 | (-) 577 | 0.026408 |
| 6 5 1 5 | 2 4 2 1 | 4 18 | (-) 802 | 0.024662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.198900
Printed all double excitations greater than 0.020944
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
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 0.5279692129 14.3667731024
2 1.1384490513 30.9787745387
3 1.5010963598 40.8469097838
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.528337451958066
@@ 7 2 -197.917857613512524
@@ 7 3 -197.555210304984513
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3668 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7253 %
Double Excitation Contribution : 8.2747 %
||T1||/||T2|| : 3.3294
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 | 6 | | 0.951226 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.076114 |
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.232281 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.060398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.191547
Printed all double excitations greater than 0.057532
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.9788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.6905 %
Double Excitation Contribution : 93.3095 %
||T1||/||T2|| : 0.2678
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 16 | | 0.069605 |
| 5 3 | 1 1 | 6 | | 0.233974 |
| 5 3 | 2 1 | 7 | | 0.060745 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.928744 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.051732
Printed all double excitations greater than 0.193194
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.8469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8867 %
Double Excitation Contribution : 5.1133 %
||T1||/||T2|| : 4.3077
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 15 | | 0.829185 |
| 5 3 | 2 1 | 7 | | -0.470854 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.051608 |
| 5 1 1 3 | 4 1 1 1 | 4 6 | 129 | 0.085058 |
| 2 1 6 3 | 1 1 1 1 | 22 6 | 147 | 0.052415 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.093709 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.053776 |
| 5 5 3 5 | 4 5 1 1 | 9 19 | 1035 | -0.056218 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.194820
Printed all double excitations greater than 0.045225
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
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 0.4892605560 13.3134569682
2 1.0685696454 29.0772591755
3 1.4448579114 39.3165837571
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.567046108819682
@@ 7 2 -197.987737019445689
@@ 7 3 -197.611448753381552
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4778 %
Double Excitation Contribution (+/-): 0.1447 % / 1.3775 %
||T1||/||T2|| : 8.0432
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 | 6 | | 0.984151 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.088415 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.029740 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.198472
Printed all double excitations greater than 0.024676
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.0773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.7696 %
Double Excitation Contribution (+/-): 1.4372 % / 84.7932 %
||T1||/||T2|| : 0.3996
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 16 | | 0.149440 |
| 5 3 | 1 1 | 6 | | 0.311094 |
| 5 3 | 2 1 | 7 | | 0.080943 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | -0.888383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.074215
Printed all double excitations greater than 0.185721
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.3166 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9034 %
Double Excitation Contribution (+/-): 0.1514 % / 0.9452 %
||T1||/||T2|| : 9.4969
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 15 | | 0.829182 |
| 5 3 | 2 1 | 7 | | -0.526100 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 1 1 1 | 4 6 | (-) 129 | 0.029952 |
| 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | 0.042838 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.021143 |
| 3 1 5 1 | 1 2 1 2 | 12 7 | (-) 810 | 0.026408 |
| 5 5 3 5 | 4 5 1 1 | 9 19 | (-) 1035 | 0.024662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.198900
Printed all double excitations greater than 0.020944
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1272
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 0.8633689747 23.4934648863
2 1.2964396621 35.2779177500
3 1.3830981930 37.6360163286
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.192937690094880
@@ 8 2 -197.759867002742055
@@ 8 3 -197.673208471871902
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.4935 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1439 %
Double Excitation Contribution : 99.8561 %
||T1||/||T2|| : 0.0380
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | -0.022554 |
| 3 6 | 1 1 | 8 | | 0.022554 |
| 6 3 | 1 1 | 5 | | 0.012163 |
| 7 2 | 1 1 | 3 | | -0.012163 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.699730 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.699730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.007587
Printed all double excitations greater than 0.199856
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.2779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.3733 %
Double Excitation Contribution : 94.6267 %
||T1||/||T2|| : 0.2383
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | -0.158320 |
| 3 6 | 1 1 | 8 | | -0.158320 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.669157 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.669157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.046361
Printed all double excitations greater than 0.194553
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.6360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2721 %
Double Excitation Contribution : 2.7279 %
||T1||/||T2|| : 5.9714
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | -0.690846 |
| 3 6 | 1 1 | 8 | | 0.690846 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | 0.039450 |
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.059462 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | -0.059462 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.039450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.197253
Printed all double excitations greater than 0.033033
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2533
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 0.8677325181 23.6122029428
2 1.2087483336 32.8917153178
3 1.3403809269 36.4736203906
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.188574146676530
@@ 8 2 -197.847558331261610
@@ 8 3 -197.715925737889449
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.6122 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5952 %
Double Excitation Contribution (+/-): 0.0758 % / 99.3290 %
||T1||/||T2|| : 0.0774
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | -0.046423 |
| 3 6 | 1 1 | 8 | | -0.046423 |
| 6 3 | 1 1 | 5 | | 0.023654 |
| 7 2 | 1 1 | 3 | | 0.023654 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.697888 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.697888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.015430
Printed all double excitations greater than 0.199404
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.8917 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.1173 %
Double Excitation Contribution (+/-): 0.1052 % / 92.7775 %
||T1||/||T2|| : 0.2768
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | -0.176737 |
| 3 6 | 1 1 | 8 | | 0.176737 |
| 6 3 | 1 1 | 5 | | -0.063293 |
| 7 2 | 1 1 | 3 | | 0.063293 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.663270 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.663270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.053356
Printed all double excitations greater than 0.192751
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.4736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1481 %
Double Excitation Contribution (+/-): 0.2414 % / 0.6106 %
||T1||/||T2|| : 10.7880
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.690272 |
| 3 6 | 1 1 | 8 | | 0.690272 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.028294 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.028294 |
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.023150 |
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.023150 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.199146
Printed all double excitations greater than 0.018460
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 24
Number of t2 amplitudes : 1517
Total number of amplitudes in ccsd : 1541
Iter. 1: Coupled cluster RSTAR energy : -199.0563066648252288
Iter. 1: Coupled cluster CC3 energy : -199.0623185211428563
Iter. 2: Coupled cluster CC3 energy : -199.0620959800320122
Iter. 3: Coupled cluster CC3 energy : -199.0623695484801772
Iter. 4: Coupled cluster CC3 energy : -199.0623846240006003
Iter. 5: Coupled cluster CC3 energy : -199.0623746889941401
Iter. 6: Coupled cluster CC3 energy : -199.0623752280082215
Iter. 7: Coupled cluster CC3 energy : -199.0623753440885366
Iter. 8: Coupled cluster CC3 energy : -199.0623753569441874
Iter. 9: Coupled cluster CC3 energy : -199.0623753436692880
Iter. 10: Coupled cluster CC3 energy : -199.0623753310801192
Iter. 11: Coupled cluster CC3 energy : -199.0623753324549909
CC3 energy converged to within 0.10D-07 is -199.062375332455
Final 2-norm of the CC vector function: 5.16893446D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.6712747822
Total RSTAR energy: -199.0563066648
Total CC3 energy: -199.0623753325
+--------------------------------------------+
! 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: 1541
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= 1.093130
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6365105114 17.3203320790
2 0.6551937998 17.8287302193
3 1.0635675233 28.9411445102
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.425864821067876
@@ 1 2 -198.407181532618552
@@ 1 3 -197.998807809138953
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.3203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1536 %
Double Excitation Contribution : 99.8464 %
||T1||/||T2|| : 0.0392
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 21 | | 0.025056 |
| 6 6 | 2 1 | 22 | | 0.009854 |
| 7 7 | 1 1 | 23 | | -0.025056 |
| 7 7 | 2 1 | 24 | | -0.009854 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.659812 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.659812 |
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.206393 |
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.206393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.007839
Printed all double excitations greater than 0.199846
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8287 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4036 %
Double Excitation Contribution : 98.5964 %
||T1||/||T2|| : 0.1193
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 | | -0.110640 |
| 6 6 | 1 1 | 21 | | 0.025191 |
| 7 7 | 1 1 | 23 | | 0.025191 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.644818 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.644818 |
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.230377 |
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.230377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.023695
Printed all double excitations greater than 0.198591
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.9411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.7502 %
Double Excitation Contribution : 23.2498 %
||T1||/||T2|| : 1.8169
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 | | 0.867874 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.352324 |
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.181041 |
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.181041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.175214
Printed all double excitations greater than 0.096436
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= 1.063568
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.637292 17.341595
2 0.655901 17.847964
3 1.063817 28.947929
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= 1.063817
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.637286 17.341421
2 0.655895 17.847807
3 1.063816 28.947900
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -197.998559558207432
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.3414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1541 %
Double Excitation Contribution : 99.8459 %
||T1||/||T2|| : 0.0393
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 21 | | 0.025104 |
| 6 6 | 2 1 | 22 | | 0.009851 |
| 7 7 | 1 1 | 23 | | -0.025104 |
| 7 7 | 2 1 | 24 | | -0.009851 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.659657 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.659657 |
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.206848 |
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.206848 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.007851
Printed all double excitations greater than 0.199846
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4059 %
Double Excitation Contribution : 98.5941 %
||T1||/||T2|| : 0.1194
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 | | -0.110725 |
| 6 6 | 1 1 | 21 | | 0.025221 |
| 7 7 | 1 1 | 23 | | 0.025221 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.644689 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.644689 |
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.230718 |
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.230718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.023714
Printed all double excitations greater than 0.198589
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.9479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.8399 %
Double Excitation Contribution : 23.1601 %
||T1||/||T2|| : 1.8215
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 | | 0.868388 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.351865 |
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.180282 |
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.180282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.175317
Printed all double excitations greater than 0.096250
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= 0.655895
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.647057 17.607307
2 0.664794 18.089970
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= 0.664794
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.646859 17.601927
2 0.664615 18.085085
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= 0.664615
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.646863 17.602032
2 0.664618 18.085180
Converged root to diff. -0.000004 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -198.397757165097403
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6020 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1581 %
Double Excitation Contribution : 99.8419 %
||T1||/||T2|| : 0.0398
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 21 | | 0.025459 |
| 6 6 | 2 1 | 22 | | 0.009843 |
| 7 7 | 1 1 | 23 | | -0.025459 |
| 7 7 | 2 1 | 24 | | -0.009843 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.657813 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.657813 |
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.212280 |
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.212280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.007952
Printed all double excitations greater than 0.199842
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.0852 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4354 %
Double Excitation Contribution : 98.5646 %
||T1||/||T2|| : 0.1207
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 | | -0.111862 |
| 6 6 | 1 1 | 21 | | 0.025569 |
| 7 7 | 1 1 | 23 | | 0.025569 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.643129 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.643129 |
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.234734 |
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.234734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.023961
Printed all double excitations greater than 0.198559
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.646863
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.647254 17.612683
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.647254
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.647246 17.612456
Converged root to diff. 0.000008 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -198.415129468851603
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6125 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1583 %
Double Excitation Contribution : 99.8417 %
||T1||/||T2|| : 0.0398
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 21 | | 0.025474 |
| 6 6 | 2 1 | 22 | | 0.009843 |
| 7 7 | 1 1 | 23 | | -0.025474 |
| 7 7 | 2 1 | 24 | | -0.009843 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.657760 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.657760 |
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.212425 |
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.212425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.007956
Printed all double excitations greater than 0.199842
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3058
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= 1.473919
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0241674720 27.8690145769
2 1.3901231579 37.8271753500
3 1.4707120743 40.0201113169
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.038207860420442
@@ 1 2 -197.672252174509083
@@ 1 3 -197.591663258121855
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.8690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6337 %
Double Excitation Contribution (+/-): 0.1857 % / 1.1805 %
||T1||/||T2|| : 8.4966
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 | | 0.979515 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.049879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.198629
Printed all double excitations greater than 0.023377
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.8272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6243 %
Double Excitation Contribution (+/-): 0.0873 % / 0.2884 %
||T1||/||T2|| : 16.2845
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.435602 |
| 3 3 | 1 1 | 13 | | 0.435602 |
| 6 6 | 1 1 | 21 | | 0.534037 |
| 7 7 | 1 1 | 23 | | 0.534037 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.014383 |
| 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | 0.014383 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 831 | -0.012841 |
| 7 5 3 1 | 1 1 1 2 | 15 7 | (-) 858 | -0.012841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.199624
Printed all double excitations greater than 0.012259
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.0201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5451 %
Double Excitation Contribution (+/-): 0.0734 % / 0.3815 %
||T1||/||T2|| : 14.7921
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.412760 |
| 3 3 | 1 1 | 13 | | -0.412760 |
| 6 6 | 1 1 | 21 | | 0.572040 |
| 7 7 | 1 1 | 23 | | -0.572040 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | -0.013696 |
| 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.015095 |
| 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | -0.015095 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 831 | -0.014939 |
| 7 5 3 1 | 1 1 1 2 | 15 7 | (-) 858 | 0.014939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9981
Printed all single excitations greater than 0.199545
Printed all double excitations greater than 0.013490
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= 1.470712
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.024167 27.869006
2 1.390125 37.827222
3 1.470714 40.020163
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -197.591661364843702
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.8690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6337 %
Double Excitation Contribution (+/-): 0.1857 % / 1.1805 %
||T1||/||T2|| : 8.4966
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 | | 0.979515 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.049879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.198629
Printed all double excitations greater than 0.023377
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.8272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6243 %
Double Excitation Contribution (+/-): 0.0873 % / 0.2884 %
||T1||/||T2|| : 16.2845
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.435602 |
| 3 3 | 1 1 | 13 | | 0.435602 |
| 6 6 | 1 1 | 21 | | 0.534037 |
| 7 7 | 1 1 | 23 | | 0.534037 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.014383 |
| 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | 0.014383 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 831 | -0.012841 |
| 7 5 3 1 | 1 1 1 2 | 15 7 | (-) 858 | -0.012841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.199624
Printed all double excitations greater than 0.012259
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.0202 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5451 %
Double Excitation Contribution (+/-): 0.0734 % / 0.3815 %
||T1||/||T2|| : 14.7921
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.412760 |
| 3 3 | 1 1 | 13 | | -0.412760 |
| 6 6 | 1 1 | 21 | | 0.572040 |
| 7 7 | 1 1 | 23 | | -0.572040 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | -0.013696 |
| 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.015095 |
| 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | -0.015095 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 831 | -0.014939 |
| 7 5 3 1 | 1 1 1 2 | 15 7 | (-) 858 | 0.014939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9981
Printed all single excitations greater than 0.199545
Printed all double excitations greater than 0.013490
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= 1.390125
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.024231 27.870756
2 1.390178 37.828680
Converged root to diff. -0.000054 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -197.672196889017243
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.8708 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6362 %
Double Excitation Contribution (+/-): 0.1855 % / 1.1783 %
||T1||/||T2|| : 8.5044
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 | | 0.979529 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.049807 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.198632
Printed all double excitations greater than 0.023356
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.8287 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6247 %
Double Excitation Contribution (+/-): 0.0872 % / 0.2881 %
||T1||/||T2|| : 16.2934
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.435573 |
| 3 3 | 1 1 | 13 | | 0.435573 |
| 6 6 | 1 1 | 21 | | 0.534058 |
| 7 7 | 1 1 | 23 | | 0.534058 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.014368 |
| 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | 0.014368 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 831 | -0.012827 |
| 7 5 3 1 | 1 1 1 2 | 15 7 | (-) 858 | -0.012827 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.199624
Printed all double excitations greater than 0.012252
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.024231
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.024488 27.877737
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.024488
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.024488 27.877738
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -198.037887297638576
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.8777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6462 %
Double Excitation Contribution (+/-): 0.1846 % / 1.1692 %
||T1||/||T2|| : 8.5362
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 | | 0.979592 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.049509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.198642
Printed all double excitations greater than 0.023270
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
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= 1.344209
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3138077193 8.5391424175
2 1.1972066480 32.5776500767
3 1.3315463290 36.2332187520
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.748567613170565
@@ 2 2 -197.865168684482882
@@ 2 3 -197.730829003445649
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4394 %
Double Excitation Contribution : 4.5606 %
||T1||/||T2|| : 4.5746
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 13 | | 0.969794 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.053355 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.151448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.195386
Printed all double excitations greater than 0.042711
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.5777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.7244 %
Double Excitation Contribution : 97.2756 %
||T1||/||T2|| : 0.1674
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 6 | | 0.049752 |
| 5 6 | 1 1 | 13 | | 0.117645 |
| 5 6 | 2 1 | 14 | | 0.089558 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.339407 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | -0.908363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.033011
Printed all double excitations greater than 0.197257
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.2332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0230 %
Double Excitation Contribution : 8.9770 %
||T1||/||T2|| : 3.1843
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 14 | | 0.938397 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.060981 |
| 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | 0.063502 |
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.108089 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | 0.072204 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.098941 |
| 1 5 6 1 | 5 1 1 2 | 18 7 | 797 | 0.095812 |
| 5 1 2 5 | 5 2 1 1 | 9 18 | 997 | 0.118157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.190812
Printed all double excitations greater than 0.059923
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= 1.331546
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.313817 8.539393
2 1.197511 32.585940
3 1.331563 36.233662
Converged root to diff. -0.000016 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -197.730812721214789
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4411 %
Double Excitation Contribution : 4.5589 %
||T1||/||T2|| : 4.5755
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 13 | | 0.969804 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.053361 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.151394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.195388
Printed all double excitations greater than 0.042703
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.5859 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.7315 %
Double Excitation Contribution : 97.2685 %
||T1||/||T2|| : 0.1676
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 6 | | 0.049790 |
| 5 6 | 1 1 | 13 | | 0.117597 |
| 5 6 | 2 1 | 14 | | 0.089970 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.339486 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | -0.908291 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.033054
Printed all double excitations greater than 0.197250
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.2337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0233 %
Double Excitation Contribution : 8.9767 %
||T1||/||T2|| : 3.1843
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 14 | | 0.938402 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.060986 |
| 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | 0.063482 |
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.108068 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | 0.072187 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.099176 |
| 1 5 6 1 | 5 1 1 2 | 18 7 | 797 | 0.095798 |
| 5 1 2 5 | 5 2 1 1 | 9 18 | 997 | 0.118111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.190812
Printed all double excitations greater than 0.059922
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= 1.197511
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.313924 8.542305
2 1.200639 32.671058
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= 1.200639
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.313922 8.542251
2 1.200567 32.669099
Converged root to diff. 0.000072 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -197.861807990333716
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4623 %
Double Excitation Contribution : 4.5377 %
||T1||/||T2|| : 4.5867
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 13 | | 0.969921 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.053326 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.150852 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.195410
Printed all double excitations greater than 0.042604
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.6691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.8037 %
Double Excitation Contribution : 97.1963 %
||T1||/||T2|| : 0.1698
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 6 | | 0.050014 |
| 5 6 | 1 1 | 13 | | 0.117118 |
| 5 6 | 2 1 | 14 | | 0.094079 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.340977 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | -0.907292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.033489
Printed all double excitations greater than 0.197176
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.313922
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.314557 8.559545
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.314557
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.314557 8.559535
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -198.747818187819519
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5746 %
Double Excitation Contribution : 4.4254 %
||T1||/||T2|| : 4.6472
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 13 | | 0.970541 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.053147 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.147918 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.195525
Printed all double excitations greater than 0.042073
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
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= 1.309022
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2539495214 6.9103179971
2 1.1595686077 31.5534669018
3 1.3004884940 35.3880920718
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.808425811041133
@@ 2 2 -197.902806724760296
@@ 2 3 -197.761886838419855
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9103 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8747 %
Double Excitation Contribution (+/-): 0.1669 % / 0.9584 %
||T1||/||T2|| : 9.3736
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 13 | | 0.985615 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.031566 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.060803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.198872
Printed all double excitations greater than 0.021216
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.5535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.6943 %
Double Excitation Contribution (+/-): 1.5779 % / 92.7278 %
||T1||/||T2|| : 0.2457
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 6 | | 0.105424 |
| 1 2 | 3 1 | 7 | | -0.057752 |
| 2 1 | 1 2 | 3 | | 0.059642 |
| 5 6 | 1 1 | 13 | | 0.150681 |
| 5 6 | 2 1 | 14 | | 0.112711 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | -0.282966 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.903113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.047725
Printed all double excitations greater than 0.194222
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.3881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2471 %
Double Excitation Contribution (+/-): 0.4215 % / 2.3314 %
||T1||/||T2|| : 5.9435
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 14 | | 0.955956 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 2 1 1 | 9 16 | (-) 294 | -0.038594 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | -0.038081 |
| 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | -0.069430 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.042908 |
| 1 5 6 1 | 5 1 1 2 | 18 7 | (+) 797 | 0.041625 |
| 1 5 6 1 | 5 1 1 2 | 18 7 | (-) 797 | -0.045362 |
| 5 1 2 5 | 5 2 1 1 | 9 18 | (-) 997 | -0.054647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.197228
Printed all double excitations greater than 0.033184
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= 1.300488
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.253952 6.910396
2 1.159776 31.559109
3 1.300500 35.388398
Converged root to diff. -0.000011 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -197.761875588031188
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8749 %
Double Excitation Contribution (+/-): 0.1669 % / 0.9582 %
||T1||/||T2|| : 9.3745
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 13 | | 0.985617 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.031565 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.060789 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.198872
Printed all double excitations greater than 0.021214
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.5591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.7050 %
Double Excitation Contribution (+/-): 1.5780 % / 92.7170 %
||T1||/||T2|| : 0.2460
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 6 | | 0.105468 |
| 1 2 | 3 1 | 7 | | -0.057764 |
| 2 1 | 1 2 | 3 | | 0.059627 |
| 5 6 | 1 1 | 13 | | 0.150629 |
| 5 6 | 2 1 | 14 | | 0.113177 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | -0.283027 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.903031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.047770
Printed all double excitations greater than 0.194211
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.3884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2477 %
Double Excitation Contribution (+/-): 0.4214 % / 2.3309 %
||T1||/||T2|| : 5.9442
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 14 | | 0.955965 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 2 1 1 | 9 16 | (-) 294 | -0.038593 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | -0.038072 |
| 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | -0.069382 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.042982 |
| 1 5 6 1 | 5 1 1 2 | 18 7 | (+) 797 | 0.041619 |
| 1 5 6 1 | 5 1 1 2 | 18 7 | (-) 797 | -0.045360 |
| 5 1 2 5 | 5 2 1 1 | 9 18 | (-) 997 | -0.054634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.197229
Printed all double excitations greater than 0.033180
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= 1.159776
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.254044 6.912879
2 1.163060 31.648467
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= 1.163060
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.254044 6.912883
2 1.162989 31.646533
Converged root to diff. 0.000071 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -197.899386605498961
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9129 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8798 %
Double Excitation Contribution (+/-): 0.1666 % / 0.9536 %
||T1||/||T2|| : 9.3954
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 13 | | 0.985653 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.031505 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.060539 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.198877
Printed all double excitations greater than 0.021167
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.6465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.8794 %
Double Excitation Contribution (+/-): 1.5754 % / 92.5452 %
||T1||/||T2|| : 0.2499
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 6 | | 0.105969 |
| 1 2 | 3 1 | 7 | | -0.057768 |
| 2 1 | 1 2 | 3 | | 0.059929 |
| 5 6 | 1 1 | 13 | | 0.149580 |
| 5 6 | 2 1 | 14 | | 0.120710 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | -0.285701 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.901161 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.048495
Printed all double excitations greater than 0.194032
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.254044
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.254567 6.927134
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.254567
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.254568 6.927135
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -198.807807802998269
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9047 %
Double Excitation Contribution (+/-): 0.1652 % / 0.9301 %
||T1||/||T2|| : 9.5025
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 13 | | 0.985834 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.031207 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.059265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.198902
Printed all double excitations greater than 0.020932
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
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= 1.344209
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3138077193 8.5391424175
2 1.1972066480 32.5776500767
3 1.3315463290 36.2332187520
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.748567613170565
@@ 3 2 -197.865168684482882
@@ 3 3 -197.730829003445649
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4394 %
Double Excitation Contribution : 4.5606 %
||T1||/||T2|| : 4.5746
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 14 | | 0.969794 |
+-----------------------------------------------------------------------------+
| 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.053355 |
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.151448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.195386
Printed all double excitations greater than 0.042711
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.5777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.7244 %
Double Excitation Contribution : 97.2756 %
||T1||/||T2|| : 0.1674
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 7 | | 0.049752 |
| 5 7 | 1 1 | 14 | | 0.117645 |
| 5 7 | 2 1 | 15 | | 0.089558 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.339407 |
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | -0.908363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.033011
Printed all double excitations greater than 0.197257
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.2332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0230 %
Double Excitation Contribution : 8.9770 %
||T1||/||T2|| : 3.1843
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 15 | | 0.938397 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | 0.072204 |
| 1 5 3 5 | 4 5 1 1 | 9 19 | 351 | -0.060981 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.108089 |
| 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | 0.063502 |
| 8 5 2 1 | 1 3 1 2 | 5 9 | 822 | 0.095812 |
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.098941 |
| 1 1 7 5 | 1 3 1 1 | 15 19 | 1022 | 0.118157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.190812
Printed all double excitations greater than 0.059923
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= 1.331546
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.313817 8.539393
2 1.197511 32.585940
3 1.331563 36.233662
Converged root to diff. -0.000016 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -197.730812721214789
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4411 %
Double Excitation Contribution : 4.5589 %
||T1||/||T2|| : 4.5755
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 14 | | 0.969804 |
+-----------------------------------------------------------------------------+
| 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.053361 |
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.151394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.195388
Printed all double excitations greater than 0.042703
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.5859 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.7315 %
Double Excitation Contribution : 97.2685 %
||T1||/||T2|| : 0.1676
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 7 | | 0.049790 |
| 5 7 | 1 1 | 14 | | 0.117597 |
| 5 7 | 2 1 | 15 | | 0.089970 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.339486 |
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | -0.908291 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.033054
Printed all double excitations greater than 0.197250
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.2337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0233 %
Double Excitation Contribution : 8.9767 %
||T1||/||T2|| : 3.1843
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 15 | | 0.938402 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | 0.072187 |
| 1 5 3 5 | 4 5 1 1 | 9 19 | 351 | -0.060986 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.108068 |
| 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | 0.063482 |
| 8 5 2 1 | 1 3 1 2 | 5 9 | 822 | 0.095798 |
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.099176 |
| 1 1 7 5 | 1 3 1 1 | 15 19 | 1022 | 0.118111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.190812
Printed all double excitations greater than 0.059922
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= 1.197511
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.313924 8.542305
2 1.200639 32.671058
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= 1.200639
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.313922 8.542251
2 1.200567 32.669099
Converged root to diff. 0.000072 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -197.861807990333716
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4623 %
Double Excitation Contribution : 4.5377 %
||T1||/||T2|| : 4.5867
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 14 | | 0.969921 |
+-----------------------------------------------------------------------------+
| 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.053326 |
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.150852 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.195410
Printed all double excitations greater than 0.042604
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.6691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.8037 %
Double Excitation Contribution : 97.1963 %
||T1||/||T2|| : 0.1698
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 7 | | 0.050014 |
| 5 7 | 1 1 | 14 | | 0.117118 |
| 5 7 | 2 1 | 15 | | 0.094079 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.340977 |
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | -0.907292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.033489
Printed all double excitations greater than 0.197176
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.313922
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.314557 8.559545
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.314557
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.314557 8.559535
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -198.747818187819519
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5746 %
Double Excitation Contribution : 4.4254 %
||T1||/||T2|| : 4.6472
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 14 | | 0.970541 |
+-----------------------------------------------------------------------------+
| 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.053147 |
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.147918 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.195525
Printed all double excitations greater than 0.042073
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
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= 1.309022
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2539495214 6.9103179971
2 1.1595686077 31.5534669018
3 1.3004884940 35.3880920718
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.808425811041161
@@ 3 2 -197.902806724760296
@@ 3 3 -197.761886838419855
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9103 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8747 %
Double Excitation Contribution (+/-): 0.1669 % / 0.9584 %
||T1||/||T2|| : 9.3736
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 14 | | 0.985615 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.060803 |
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.031566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.198872
Printed all double excitations greater than 0.021216
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.5535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.6943 %
Double Excitation Contribution (+/-): 1.5779 % / 92.7278 %
||T1||/||T2|| : 0.2457
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 7 | | 0.105424 |
| 1 3 | 3 1 | 8 | | -0.057752 |
| 3 1 | 1 2 | 3 | | 0.059642 |
| 5 7 | 1 1 | 14 | | 0.150681 |
| 5 7 | 2 1 | 15 | | 0.112711 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | -0.282966 |
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.903113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.047725
Printed all double excitations greater than 0.194222
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.3881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2471 %
Double Excitation Contribution (+/-): 0.4215 % / 2.3314 %
||T1||/||T2|| : 5.9435
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 15 | | 0.955956 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | -0.069430 |
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | -0.038081 |
| 5 5 7 5 | 1 3 1 1 | 14 17 | (-) 318 | -0.038594 |
| 8 5 2 1 | 1 3 1 2 | 5 9 | (+) 822 | 0.041625 |
| 8 5 2 1 | 1 3 1 2 | 5 9 | (-) 822 | -0.045362 |
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.042908 |
| 1 1 7 5 | 1 3 1 1 | 15 19 | (-) 1022 | -0.054647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.197228
Printed all double excitations greater than 0.033184
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= 1.300488
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.253952 6.910396
2 1.159776 31.559109
3 1.300500 35.388398
Converged root to diff. -0.000011 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -197.761875588031188
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8749 %
Double Excitation Contribution (+/-): 0.1669 % / 0.9582 %
||T1||/||T2|| : 9.3745
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 14 | | 0.985617 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.060789 |
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.031565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.198872
Printed all double excitations greater than 0.021214
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.5591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.7050 %
Double Excitation Contribution (+/-): 1.5780 % / 92.7170 %
||T1||/||T2|| : 0.2460
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 7 | | 0.105468 |
| 1 3 | 3 1 | 8 | | -0.057764 |
| 3 1 | 1 2 | 3 | | 0.059627 |
| 5 7 | 1 1 | 14 | | 0.150629 |
| 5 7 | 2 1 | 15 | | 0.113177 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | -0.283027 |
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.903031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.047770
Printed all double excitations greater than 0.194211
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.3884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2477 %
Double Excitation Contribution (+/-): 0.4214 % / 2.3309 %
||T1||/||T2|| : 5.9442
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 15 | | 0.955965 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | -0.069382 |
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | -0.038072 |
| 5 5 7 5 | 1 3 1 1 | 14 17 | (-) 318 | -0.038593 |
| 8 5 2 1 | 1 3 1 2 | 5 9 | (+) 822 | 0.041619 |
| 8 5 2 1 | 1 3 1 2 | 5 9 | (-) 822 | -0.045360 |
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.042982 |
| 1 1 7 5 | 1 3 1 1 | 15 19 | (-) 1022 | -0.054634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.197229
Printed all double excitations greater than 0.033180
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= 1.159776
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.254044 6.912879
2 1.163060 31.648467
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= 1.163060
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.254044 6.912883
2 1.162989 31.646533
Converged root to diff. 0.000071 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -197.899386605498961
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9129 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8798 %
Double Excitation Contribution (+/-): 0.1666 % / 0.9536 %
||T1||/||T2|| : 9.3954
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 14 | | 0.985653 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.060539 |
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.031505 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.198877
Printed all double excitations greater than 0.021167
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.6465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.8794 %
Double Excitation Contribution (+/-): 1.5754 % / 92.5452 %
||T1||/||T2|| : 0.2499
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 7 | | 0.105969 |
| 1 3 | 3 1 | 8 | | -0.057768 |
| 3 1 | 1 2 | 3 | | 0.059929 |
| 5 7 | 1 1 | 14 | | 0.149580 |
| 5 7 | 2 1 | 15 | | 0.120710 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | -0.285701 |
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.901161 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.048495
Printed all double excitations greater than 0.194032
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.254044
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.254567 6.927134
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.254567
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.254568 6.927135
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -198.807807802998269
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9047 %
Double Excitation Contribution (+/-): 0.1652 % / 0.9301 %
||T1||/||T2|| : 9.5025
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 14 | | 0.985834 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.059265 |
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.031207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.198902
Printed all double excitations greater than 0.020932
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1272
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= 1.532045
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6234639208 16.9653162908
2 1.2053520497 32.7992977331
3 1.5292297901 41.6124593629
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.438911411622826
@@ 4 2 -197.857023282736890
@@ 4 3 -197.533145542387103
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.9653 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0757 %
Double Excitation Contribution : 99.9243 %
||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 | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | -0.017559 |
| 6 7 | 2 1 | 11 | | -0.007048 |
| 7 6 | 1 1 | 8 | | -0.017559 |
| 7 6 | 2 1 | 9 | | -0.007048 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.946860 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.283271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.005503
Printed all double excitations greater than 0.199924
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.7993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3697 %
Double Excitation Contribution : 99.6303 %
||T1||/||T2|| : 0.0609
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 | | 0.038135 |
| 3 2 | 1 1 | 3 | | 0.038135 |
| 6 7 | 1 1 | 10 | | 0.017506 |
| 7 6 | 1 1 | 8 | | 0.017506 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.278463 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.943464 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.012160
Printed all double excitations greater than 0.199630
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.6125 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3637 %
Double Excitation Contribution : 1.6363 %
||T1||/||T2|| : 7.7534
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 | | -0.349643 |
| 3 2 | 1 1 | 3 | | 0.349643 |
| 6 7 | 1 1 | 10 | | -0.607908 |
| 7 6 | 1 1 | 8 | | 0.607908 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | 0.038464 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | -0.038464 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.198357
Printed all double excitations greater than 0.025583
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= 1.529230
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.623558 16.967868
2 1.205507 32.803515
3 1.529231 41.612497
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -197.533144176349225
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.9679 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0757 %
Double Excitation Contribution : 99.9243 %
||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 | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | -0.017558 |
| 6 7 | 2 1 | 11 | | -0.007049 |
| 7 6 | 1 1 | 8 | | -0.017558 |
| 7 6 | 2 1 | 9 | | -0.007049 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.946833 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.283360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.005503
Printed all double excitations greater than 0.199924
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.8035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3699 %
Double Excitation Contribution : 99.6301 %
||T1||/||T2|| : 0.0609
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 | | 0.038147 |
| 3 2 | 1 1 | 3 | | 0.038147 |
| 6 7 | 1 1 | 10 | | 0.017511 |
| 7 6 | 1 1 | 8 | | 0.017511 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.278548 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.943432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.012164
Printed all double excitations greater than 0.199630
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.6125 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3637 %
Double Excitation Contribution : 1.6363 %
||T1||/||T2|| : 7.7534
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 | | -0.349643 |
| 3 2 | 1 1 | 3 | | 0.349643 |
| 6 7 | 1 1 | 10 | | -0.607908 |
| 7 6 | 1 1 | 8 | | 0.607908 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | 0.038464 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | -0.038464 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.198357
Printed all double excitations greater than 0.025583
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= 1.205507
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.633442 17.236842
2 1.221733 33.245033
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= 1.221733
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.632985 17.224399
2 1.220989 33.224788
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= 1.220989
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.633006 17.224973
2 1.221023 33.225721
Converged root to diff. -0.000034 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -197.841352504144822
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.2250 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0778 %
Double Excitation Contribution : 99.9222 %
||T1||/||T2|| : 0.0279
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | -0.017822 |
| 6 7 | 2 1 | 11 | | -0.007042 |
| 7 6 | 1 1 | 8 | | -0.017822 |
| 7 6 | 2 1 | 9 | | -0.007042 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.944108 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.291992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.005577
Printed all double excitations greater than 0.199922
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.2257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4216 %
Double Excitation Contribution : 99.5784 %
||T1||/||T2|| : 0.0651
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 | | 0.040448 |
| 3 2 | 1 1 | 3 | | 0.040448 |
| 6 7 | 1 1 | 10 | | 0.019566 |
| 7 6 | 1 1 | 8 | | 0.019566 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.286299 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.940103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.012986
Printed all double excitations greater than 0.199578
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.633006
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.647555 17.620873
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.647555
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.647238 17.612254
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.647238
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.647245 17.612443
Converged root to diff. -0.000007 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -198.415129949575430
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0808 %
Double Excitation Contribution : 99.9192 %
||T1||/||T2|| : 0.0284
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | -0.018204 |
| 6 7 | 2 1 | 11 | | -0.007037 |
| 7 6 | 1 1 | 8 | | -0.018204 |
| 7 6 | 2 1 | 9 | | -0.007037 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.940280 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.303692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.005686
Printed all double excitations greater than 0.199919
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2533
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= 1.473920
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5930256748 16.1370494836
2 1.1388146049 30.9887217579
3 1.4707121687 40.0201138840
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.469349657646376
@@ 4 2 -197.923560727552598
@@ 4 3 -197.591663163781874
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2885 %
Double Excitation Contribution (+/-): 0.0752 % / 99.6363 %
||T1||/||T2|| : 0.0538
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | -0.034620 |
| 6 7 | 2 1 | 11 | | -0.014298 |
| 7 6 | 1 1 | 8 | | 0.034620 |
| 7 6 | 2 1 | 9 | | 0.014298 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.963379 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.213605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.010742
Printed all double excitations greater than 0.199711
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.9887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1155 %
Double Excitation Contribution (+/-): 0.0906 % / 98.7939 %
||T1||/||T2|| : 0.1062
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 | | -0.067793 |
| 3 2 | 1 1 | 3 | | 0.067793 |
| 6 7 | 1 1 | 10 | | -0.025558 |
| 7 6 | 1 1 | 8 | | 0.025558 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.208718 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.957584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.021123
Printed all double excitations greater than 0.198881
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.0201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5451 %
Double Excitation Contribution (+/-): 0.0734 % / 0.3815 %
||T1||/||T2|| : 14.7923
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 | | 0.412762 |
| 3 2 | 1 1 | 3 | | 0.412762 |
| 6 7 | 1 1 | 10 | | 0.572038 |
| 7 6 | 1 1 | 8 | | 0.572038 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | -0.015096 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | 0.015096 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.014939 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.014939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9980
Printed all single excitations greater than 0.199545
Printed all double excitations greater than 0.013490
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= 1.470712
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.593144 16.140256
2 1.138980 30.993209
3 1.470714 40.020165
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -197.591661270272937
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2885 %
Double Excitation Contribution (+/-): 0.0752 % / 99.6363 %
||T1||/||T2|| : 0.0538
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | -0.034621 |
| 6 7 | 2 1 | 11 | | -0.014299 |
| 7 6 | 1 1 | 8 | | 0.034621 |
| 7 6 | 2 1 | 9 | | 0.014299 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.963351 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.213728 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.010742
Printed all double excitations greater than 0.199711
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.9932 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1161 %
Double Excitation Contribution (+/-): 0.0906 % / 98.7934 %
||T1||/||T2|| : 0.1062
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 | | -0.067810 |
| 3 2 | 1 1 | 3 | | 0.067810 |
| 6 7 | 1 1 | 10 | | -0.025571 |
| 7 6 | 1 1 | 8 | | 0.025571 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.208834 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.957550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.021129
Printed all double excitations greater than 0.198881
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.0202 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5451 %
Double Excitation Contribution (+/-): 0.0734 % / 0.3815 %
||T1||/||T2|| : 14.7923
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 | | 0.412762 |
| 3 2 | 1 1 | 3 | | 0.412762 |
| 6 7 | 1 1 | 10 | | 0.572038 |
| 7 6 | 1 1 | 8 | | 0.572038 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | -0.015096 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | 0.015096 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.014939 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.014939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9980
Printed all single excitations greater than 0.199545
Printed all double excitations greater than 0.013490
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= 1.138980
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.604279 16.443272
2 1.154630 31.419091
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= 1.154630
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.603797 16.430163
2 1.153955 31.400701
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= 1.153955
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.603818 16.430730
2 1.153983 31.401488
Converged root to diff. -0.000029 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -197.908391855992562
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2980 %
Double Excitation Contribution (+/-): 0.0752 % / 99.6268 %
||T1||/||T2|| : 0.0547
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | -0.035264 |
| 6 7 | 2 1 | 11 | | -0.014299 |
| 7 6 | 1 1 | 8 | | 0.035264 |
| 7 6 | 2 1 | 9 | | 0.014299 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.960712 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.224502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.010917
Printed all double excitations greater than 0.199702
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.4015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2562 %
Double Excitation Contribution (+/-): 0.0905 % / 98.6532 %
||T1||/||T2|| : 0.1128
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 | | -0.071494 |
| 3 2 | 1 1 | 3 | | 0.071494 |
| 6 7 | 1 1 | 10 | | -0.028926 |
| 7 6 | 1 1 | 8 | | 0.028926 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.218595 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.953963 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.022416
Printed all double excitations greater than 0.198740
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.603818
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.618725 16.836376
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.618725
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.618369 16.826672
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.618369
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.618377 16.826905
Converged root to diff. -0.000009 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -198.443997950280590
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8269 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3108 %
Double Excitation Contribution (+/-): 0.0752 % / 99.6140 %
||T1||/||T2|| : 0.0558
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | -0.036111 |
| 6 7 | 2 1 | 11 | | -0.014303 |
| 7 6 | 1 1 | 8 | | 0.036111 |
| 7 6 | 2 1 | 9 | | 0.014303 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.957225 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.238001 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.011150
Printed all double excitations greater than 0.199689
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1468
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= 1.297221
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7433475844 20.2275167200
2 1.0835750429 29.4855768133
3 1.1250933499 30.6153474160
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.319027748080003
@@ 5 2 -197.978800289531193
@@ 5 3 -197.937281982561075
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.2275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6578 %
Double Excitation Contribution : 4.3422 %
||T1||/||T2|| : 4.6936
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.950087 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.143538 |
| 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | 0.044446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.195610
Printed all double excitations greater than 0.041676
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.4856 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4153 %
Double Excitation Contribution : 99.5847 %
||T1||/||T2|| : 0.0646
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | 0.040099 |
| 3 7 | 1 1 | 24 | | -0.040099 |
| 6 2 | 1 1 | 13 | | 0.019624 |
| 7 3 | 1 1 | 15 | | -0.019624 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.694198 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | -0.694198 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.012888
Printed all double excitations greater than 0.199584
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.6153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.7997 %
Double Excitation Contribution : 93.2003 %
||T1||/||T2|| : 0.2701
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | -0.060000 |
| 3 7 | 1 1 | 24 | | -0.060000 |
| 5 1 | 1 1 | 1 | | 0.241338 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | -0.660392 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | -0.660392 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.052153
Printed all double excitations greater than 0.193081
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= 1.125093
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.743966 20.244335
2 1.092986 29.741661
3 1.133218 30.836435
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= 1.133218
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.743938 20.243594
2 1.092563 29.730146
3 1.132853 30.826504
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= 1.132853
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.743940 20.243627
2 1.092582 29.730665
3 1.132870 30.826952
Converged root to diff. -0.000016 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -197.929505656390234
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.2436 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6722 %
Double Excitation Contribution : 4.3278 %
||T1||/||T2|| : 4.7018
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.950033 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.143232 |
| 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | 0.044350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.195624
Printed all double excitations greater than 0.041607
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.7307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4506 %
Double Excitation Contribution : 99.5494 %
||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 | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | 0.042004 |
| 3 7 | 1 1 | 24 | | -0.042004 |
| 6 2 | 1 1 | 13 | | 0.020129 |
| 7 3 | 1 1 | 15 | | -0.020129 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.693782 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | -0.693782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.013426
Printed all double excitations greater than 0.199549
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.8270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.0549 %
Double Excitation Contribution : 92.9451 %
||T1||/||T2|| : 0.2755
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | -0.061851 |
| 3 7 | 1 1 | 24 | | -0.061851 |
| 5 1 | 1 1 | 1 | | 0.245626 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | -0.659163 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | -0.659163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.053122
Printed all double excitations greater than 0.192816
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= 1.092582
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.744077 20.247363
2 1.094662 29.787255
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= 1.094662
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.744070 20.247178
2 1.094555 29.784360
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= 1.094555
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.744070 20.247187
2 1.094561 29.784509
Converged root to diff. -0.000005 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -197.967814749157498
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.2472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6743 %
Double Excitation Contribution : 4.3257 %
||T1||/||T2|| : 4.7029
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.950023 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.143186 |
| 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | 0.044333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.195626
Printed all double excitations greater than 0.041597
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.7845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4575 %
Double Excitation Contribution : 99.5425 %
||T1||/||T2|| : 0.0678
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | 0.042358 |
| 3 7 | 1 1 | 24 | | -0.042358 |
| 6 2 | 1 1 | 13 | | 0.020231 |
| 7 3 | 1 1 | 15 | | -0.020231 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.693692 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | -0.693692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.013527
Printed all double excitations greater than 0.199542
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.744070
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.745157 20.276757
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.745157
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.745154 20.276676
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -198.317221194624864
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.2767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7014 %
Double Excitation Contribution : 4.2986 %
||T1||/||T2|| : 4.7184
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.949933 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.142591 |
| 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | 0.044149 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.195654
Printed all double excitations greater than 0.041466
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2911
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= 0.870946
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4861068867 13.2276412607
2 0.7654139496 20.8279730612
3 0.7692643910 20.9327489014
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.576268445771518
@@ 5 2 -198.296961382892874
@@ 5 3 -198.293110941498014
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4575 %
Double Excitation Contribution (+/-): 0.1085 % / 0.4340 %
||T1||/||T2|| : 13.5395
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.986051 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 1 2 1 | 7 1 | (-) 7 | 0.017494 |
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.017064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.199457
Printed all double excitations greater than 0.014732
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.8280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4200 %
Double Excitation Contribution (+/-): 0.0776 % / 99.5024 %
||T1||/||T2|| : 0.0649
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | -0.037477 |
| 3 7 | 1 1 | 24 | | 0.037477 |
| 6 2 | 1 1 | 13 | | 0.021432 |
| 7 3 | 1 1 | 15 | | -0.021432 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.698103 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | 0.698103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.012962
Printed all double excitations greater than 0.199580
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.9327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7956 %
Double Excitation Contribution (+/-): 0.0760 % / 99.1284 %
||T1||/||T2|| : 0.0896
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | -0.040336 |
| 3 7 | 1 1 | 24 | | -0.040336 |
| 5 1 | 1 1 | 1 | | -0.035306 |
| 5 1 | 1 2 | 7 | | -0.046179 |
| 6 2 | 1 1 | 13 | | 0.019912 |
| 7 3 | 1 1 | 15 | | 0.019912 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.696669 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.696669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.017839
Printed all double excitations greater than 0.199203
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= 0.769264
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.486211 13.230477
2 0.767115 20.874250
3 0.770951 20.978650
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= 0.770951
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.486210 13.230439
2 0.767087 20.873499
3 0.770924 20.977906
Converged root to diff. 0.000027 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -198.291451462465602
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4580 %
Double Excitation Contribution (+/-): 0.1084 % / 0.4336 %
||T1||/||T2|| : 13.5464
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.986057 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 1 2 1 | 7 1 | (-) 7 | 0.017484 |
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.017047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.199457
Printed all double excitations greater than 0.014724
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.8735 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4223 %
Double Excitation Contribution (+/-): 0.0775 % / 99.5002 %
||T1||/||T2|| : 0.0651
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | -0.037606 |
| 3 7 | 1 1 | 24 | | 0.037606 |
| 6 2 | 1 1 | 13 | | 0.021472 |
| 7 3 | 1 1 | 15 | | -0.021472 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.698100 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | 0.698100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.012998
Printed all double excitations greater than 0.199577
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.9779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7969 %
Double Excitation Contribution (+/-): 0.0759 % / 99.1272 %
||T1||/||T2|| : 0.0896
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | -0.040472 |
| 3 7 | 1 1 | 24 | | -0.040472 |
| 5 1 | 1 1 | 1 | | -0.035468 |
| 5 1 | 1 2 | 7 | | -0.045928 |
| 6 2 | 1 1 | 13 | | 0.019947 |
| 7 3 | 1 1 | 15 | | 0.019947 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.696670 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.696670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.017854
Printed all double excitations greater than 0.199201
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= 0.767087
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.486213 13.230525
2 0.767150 20.875219
Converged root to diff. -0.000063 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.295225111576798
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2305 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4580 %
Double Excitation Contribution (+/-): 0.1084 % / 0.4336 %
||T1||/||T2|| : 13.5464
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.986057 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 1 2 1 | 7 1 | (-) 7 | 0.017484 |
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.017047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.199457
Printed all double excitations greater than 0.014724
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.8752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4223 %
Double Excitation Contribution (+/-): 0.0775 % / 99.5002 %
||T1||/||T2|| : 0.0651
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | -0.037606 |
| 3 7 | 1 1 | 24 | | 0.037606 |
| 6 2 | 1 1 | 13 | | 0.021472 |
| 7 3 | 1 1 | 15 | | -0.021472 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.698100 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | 0.698100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.012998
Printed all double excitations greater than 0.199577
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.486213
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.486481 13.237813
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.486481
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.486480 13.237807
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -198.575894846132400
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4594 %
Double Excitation Contribution (+/-): 0.1083 % / 0.4323 %
||T1||/||T2|| : 13.5641
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.986069 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 1 2 1 | 7 1 | (-) 7 | 0.017450 |
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.016968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.199459
Printed all double excitations greater than 0.014705
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
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= 1.501096
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5211213674 14.1804337494
2 1.0130571059 27.5666861340
3 1.4930326907 40.6274861851
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.541253965016551
@@ 6 2 -198.049318226601628
@@ 6 3 -197.569342641740491
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.0360 %
Double Excitation Contribution : 11.9640 %
||T1||/||T2|| : 2.7126
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 | 5 | | 0.931623 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.080578 |
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.296188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.187655
Printed all double excitations greater than 0.069178
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.5667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.1419 %
Double Excitation Contribution : 91.8581 %
||T1||/||T2|| : 0.2977
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 15 | | 0.058371 |
| 5 2 | 1 1 | 5 | | 0.271713 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.926871 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.057068
Printed all double excitations greater than 0.191685
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.6275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0085 %
Double Excitation Contribution : 9.9915 %
||T1||/||T2|| : 3.0014
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 14 | | 0.809410 |
| 1 6 | 2 1 | 15 | | -0.250757 |
| 5 2 | 2 1 | 6 | | -0.424670 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.066760 |
| 5 1 1 2 | 3 2 1 1 | 3 6 | 128 | 0.121804 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.168437 |
| 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.081767 |
| 6 5 1 5 | 2 4 2 1 | 4 18 | 802 | -0.068170 |
| 7 5 2 7 | 2 1 1 1 | 4 14 | 1287 | -0.090361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.189746
Printed all double excitations greater than 0.063219
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= 1.493033
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.521135 14.180808
2 1.013279 27.572733
3 1.493056 40.628124
Converged root to diff. -0.000023 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -197.569319215568981
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1808 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.0444 %
Double Excitation Contribution : 11.9556 %
||T1||/||T2|| : 2.7137
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 | 5 | | 0.931667 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.080580 |
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.296050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.187664
Printed all double excitations greater than 0.069154
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.5727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.1397 %
Double Excitation Contribution : 91.8603 %
||T1||/||T2|| : 0.2977
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 15 | | 0.058389 |
| 5 2 | 1 1 | 5 | | 0.271663 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.926870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.057060
Printed all double excitations greater than 0.191688
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.6281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0120 %
Double Excitation Contribution : 9.9880 %
||T1||/||T2|| : 3.0020
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 14 | | 0.809437 |
| 1 6 | 2 1 | 15 | | -0.250769 |
| 5 2 | 2 1 | 6 | | -0.424654 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.066740 |
| 5 1 1 2 | 3 2 1 1 | 3 6 | 128 | 0.121775 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.168403 |
| 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.081750 |
| 6 5 1 5 | 2 4 2 1 | 4 18 | 802 | -0.068163 |
| 7 5 2 7 | 2 1 1 1 | 4 14 | 1287 | -0.090345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.189749
Printed all double excitations greater than 0.063207
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= 1.013279
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.521917 14.202081
2 1.025124 27.895051
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= 1.025124
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.521898 14.201570
2 1.024862 27.887907
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= 1.024862
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.521898 14.201579
2 1.024868 27.888068
Converged root to diff. -0.000006 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.037507664117129
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.4832 %
Double Excitation Contribution : 11.5168 %
||T1||/||T2|| : 2.7718
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 | 5 | | 0.934032 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.080291 |
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.289071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.188131
Printed all double excitations greater than 0.067873
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.8881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.0244 %
Double Excitation Contribution : 91.9756 %
||T1||/||T2|| : 0.2954
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 15 | | 0.059227 |
| 5 2 | 1 1 | 5 | | 0.268873 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.926599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.056655
Printed all double excitations greater than 0.191808
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.521898
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.522617 14.221129
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.522617
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.522616 14.221105
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -198.539759323387898
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2211 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8444 %
Double Excitation Contribution : 11.1556 %
||T1||/||T2|| : 2.8221
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 | 5 | | 0.935973 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.080010 |
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.283223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.188515
Printed all double excitations greater than 0.066800
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
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= 1.444858
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4860698983 13.2266347550
2 0.9368504442 25.4929973853
3 1.4395916836 39.1732824079
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.576305434176362
@@ 6 2 -198.125524888221548
@@ 6 3 -197.622783648854096
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2266 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8360 %
Double Excitation Contribution (+/-): 0.1455 % / 2.0185 %
||T1||/||T2|| : 6.7239
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 | 5 | | 0.980611 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.116936 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.031353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.197824
Printed all double excitations greater than 0.029421
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.4930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.6047 %
Double Excitation Contribution (+/-): 1.3239 % / 83.0714 %
||T1||/||T2|| : 0.4300
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 15 | | 0.120630 |
| 5 2 | 1 1 | 5 | | 0.362319 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | -0.886019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.079006
Printed all double excitations greater than 0.183734
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.1733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5080 %
Double Excitation Contribution (+/-): 0.1871 % / 1.3049 %
||T1||/||T2|| : 8.1256
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 14 | | 0.827386 |
| 5 2 | 2 1 | 6 | | -0.523023 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 3 2 1 1 | 3 6 | (-) 128 | 0.039406 |
| 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | 0.052745 |
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.030403 |
| 5 1 2 1 | 3 1 1 2 | 7 6 | (-) 577 | 0.029948 |
| 6 5 1 5 | 2 4 2 1 | 4 18 | (-) 802 | 0.028438 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.198502
Printed all double excitations greater than 0.024429
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= 1.439592
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.486073 13.226719
2 0.937007 25.497255
3 1.439594 39.173358
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -197.622780886718033
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8370 %
Double Excitation Contribution (+/-): 0.1455 % / 2.0175 %
||T1||/||T2|| : 6.7255
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 | 5 | | 0.980616 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.116893 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.031355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.197825
Printed all double excitations greater than 0.029414
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.4973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.6034 %
Double Excitation Contribution (+/-): 1.3241 % / 83.0724 %
||T1||/||T2|| : 0.4300
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 15 | | 0.120657 |
| 5 2 | 1 1 | 5 | | 0.362282 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | -0.886017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.079002
Printed all double excitations greater than 0.183735
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.1734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5080 %
Double Excitation Contribution (+/-): 0.1871 % / 1.3049 %
||T1||/||T2|| : 8.1255
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 14 | | 0.827386 |
| 5 2 | 2 1 | 6 | | -0.523024 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 3 2 1 1 | 3 6 | (-) 128 | 0.039405 |
| 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | 0.052745 |
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.030404 |
| 5 1 2 1 | 3 1 1 2 | 7 6 | (-) 577 | 0.029948 |
| 6 5 1 5 | 2 4 2 1 | 4 18 | (-) 802 | 0.028437 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.198502
Printed all double excitations greater than 0.024429
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= 0.937007
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.486546 13.239602
2 0.950186 25.855872
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= 0.950186
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.486541 13.239447
2 0.949878 25.847504
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= 0.949878
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.486541 13.239447
2 0.949885 25.847696
Converged root to diff. -0.000007 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.112489947983534
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9238 %
Double Excitation Contribution (+/-): 0.1454 % / 1.9309 %
||T1||/||T2|| : 6.8677
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 | 5 | | 0.981102 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.113408 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.031170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.197913
Printed all double excitations greater than 0.028818
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.8477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.4895 %
Double Excitation Contribution (+/-): 1.3407 % / 83.1697 %
||T1||/||T2|| : 0.4281
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 15 | | 0.123180 |
| 5 2 | 1 1 | 5 | | 0.358864 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | -0.885581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.078713
Printed all double excitations greater than 0.183859
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.486541
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.486932 13.250095
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.486932
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.486932 13.250100
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -198.575443086197936
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9852 %
Double Excitation Contribution (+/-): 0.1453 % / 1.8695 %
||T1||/||T2|| : 6.9737
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 | 5 | | 0.981448 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.110875 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.031037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.197975
Printed all double excitations greater than 0.028389
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
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= 1.501096
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5211213674 14.1804337494
2 1.0130571059 27.5666861340
3 1.4930326907 40.6274861851
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.541253965016551
@@ 7 2 -198.049318226601628
@@ 7 3 -197.569342641740491
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.0360 %
Double Excitation Contribution : 11.9640 %
||T1||/||T2|| : 2.7126
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 | 6 | | 0.931623 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.080578 |
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.296188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.187655
Printed all double excitations greater than 0.069178
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.5667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.1419 %
Double Excitation Contribution : 91.8581 %
||T1||/||T2|| : 0.2977
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 16 | | 0.058371 |
| 5 3 | 1 1 | 6 | | 0.271713 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.926871 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.057068
Printed all double excitations greater than 0.191685
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.6275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0085 %
Double Excitation Contribution : 9.9915 %
||T1||/||T2|| : 3.0014
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 15 | | 0.809410 |
| 1 7 | 2 1 | 16 | | -0.250757 |
| 5 3 | 2 1 | 7 | | -0.424670 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.066760 |
| 5 1 1 3 | 4 1 1 1 | 4 6 | 129 | 0.121804 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.168437 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.081767 |
| 5 5 3 5 | 4 5 1 1 | 9 19 | 1035 | -0.068170 |
| 3 5 6 6 | 1 5 1 1 | 8 17 | 1324 | -0.090361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.189746
Printed all double excitations greater than 0.063219
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= 1.493033
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.521135 14.180808
2 1.013279 27.572733
3 1.493056 40.628124
Converged root to diff. -0.000023 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -197.569319215568981
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1808 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.0444 %
Double Excitation Contribution : 11.9556 %
||T1||/||T2|| : 2.7137
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 | 6 | | 0.931667 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.080580 |
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.296050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.187664
Printed all double excitations greater than 0.069154
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.5727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.1397 %
Double Excitation Contribution : 91.8603 %
||T1||/||T2|| : 0.2977
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 16 | | 0.058389 |
| 5 3 | 1 1 | 6 | | 0.271663 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.926870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.057060
Printed all double excitations greater than 0.191688
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.6281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0120 %
Double Excitation Contribution : 9.9880 %
||T1||/||T2|| : 3.0020
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 15 | | 0.809437 |
| 1 7 | 2 1 | 16 | | -0.250769 |
| 5 3 | 2 1 | 7 | | -0.424654 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.066740 |
| 5 1 1 3 | 4 1 1 1 | 4 6 | 129 | 0.121775 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.168403 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.081750 |
| 5 5 3 5 | 4 5 1 1 | 9 19 | 1035 | -0.068163 |
| 3 5 6 6 | 1 5 1 1 | 8 17 | 1324 | -0.090345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.189749
Printed all double excitations greater than 0.063207
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= 1.013279
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.521917 14.202081
2 1.025124 27.895051
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= 1.025124
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.521898 14.201570
2 1.024862 27.887907
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= 1.024862
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.521898 14.201579
2 1.024868 27.888068
Converged root to diff. -0.000006 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.037507664117129
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.4832 %
Double Excitation Contribution : 11.5168 %
||T1||/||T2|| : 2.7718
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 | 6 | | 0.934032 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.080291 |
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.289071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.188131
Printed all double excitations greater than 0.067873
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.8881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.0244 %
Double Excitation Contribution : 91.9756 %
||T1||/||T2|| : 0.2954
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 16 | | 0.059227 |
| 5 3 | 1 1 | 6 | | 0.268873 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.926599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.056655
Printed all double excitations greater than 0.191808
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.521898
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.522617 14.221129
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.522617
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.522616 14.221105
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -198.539759323387898
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2211 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8444 %
Double Excitation Contribution : 11.1556 %
||T1||/||T2|| : 2.8221
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 | 6 | | 0.935973 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.080010 |
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.283223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.188515
Printed all double excitations greater than 0.066800
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
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= 1.444858
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4860698983 13.2266347550
2 0.9368504442 25.4929973853
3 1.4395916836 39.1732824079
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.576305434176362
@@ 7 2 -198.125524888221577
@@ 7 3 -197.622783648854096
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2266 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8360 %
Double Excitation Contribution (+/-): 0.1455 % / 2.0185 %
||T1||/||T2|| : 6.7239
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 | 6 | | 0.980611 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.116936 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.031353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.197824
Printed all double excitations greater than 0.029421
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.4930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.6047 %
Double Excitation Contribution (+/-): 1.3239 % / 83.0714 %
||T1||/||T2|| : 0.4300
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 16 | | 0.120630 |
| 5 3 | 1 1 | 6 | | 0.362319 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | -0.886019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.079006
Printed all double excitations greater than 0.183734
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.1733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5080 %
Double Excitation Contribution (+/-): 0.1871 % / 1.3049 %
||T1||/||T2|| : 8.1256
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 15 | | 0.827386 |
| 5 3 | 2 1 | 7 | | -0.523023 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 1 1 1 | 4 6 | (-) 129 | 0.039406 |
| 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | 0.052745 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.030403 |
| 3 1 5 1 | 1 2 1 2 | 12 7 | (-) 810 | 0.029948 |
| 5 5 3 5 | 4 5 1 1 | 9 19 | (-) 1035 | 0.028438 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.198502
Printed all double excitations greater than 0.024429
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= 1.439592
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.486073 13.226719
2 0.937007 25.497255
3 1.439594 39.173358
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -197.622780886718033
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8370 %
Double Excitation Contribution (+/-): 0.1455 % / 2.0175 %
||T1||/||T2|| : 6.7255
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 | 6 | | 0.980616 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.116893 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.031355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.197825
Printed all double excitations greater than 0.029414
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.4973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.6034 %
Double Excitation Contribution (+/-): 1.3241 % / 83.0724 %
||T1||/||T2|| : 0.4300
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 16 | | 0.120657 |
| 5 3 | 1 1 | 6 | | 0.362282 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | -0.886017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.079002
Printed all double excitations greater than 0.183735
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.1734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5080 %
Double Excitation Contribution (+/-): 0.1871 % / 1.3049 %
||T1||/||T2|| : 8.1255
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 15 | | 0.827386 |
| 5 3 | 2 1 | 7 | | -0.523024 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 1 1 1 | 4 6 | (-) 129 | 0.039405 |
| 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | 0.052745 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.030404 |
| 3 1 5 1 | 1 2 1 2 | 12 7 | (-) 810 | 0.029948 |
| 5 5 3 5 | 4 5 1 1 | 9 19 | (-) 1035 | 0.028437 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.198502
Printed all double excitations greater than 0.024429
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= 0.937007
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.486546 13.239602
2 0.950186 25.855872
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= 0.950186
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.486541 13.239447
2 0.949878 25.847504
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= 0.949878
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.486541 13.239447
2 0.949885 25.847696
Converged root to diff. -0.000007 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.112489947983534
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9238 %
Double Excitation Contribution (+/-): 0.1454 % / 1.9309 %
||T1||/||T2|| : 6.8677
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 | 6 | | 0.981102 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.113408 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.031170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.197913
Printed all double excitations greater than 0.028818
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.8477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.4895 %
Double Excitation Contribution (+/-): 1.3407 % / 83.1697 %
||T1||/||T2|| : 0.4281
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 16 | | 0.123180 |
| 5 3 | 1 1 | 6 | | 0.358864 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | -0.885581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.078713
Printed all double excitations greater than 0.183859
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.486541
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.486932 13.250095
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.486932
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.486932 13.250100
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -198.575443086197936
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9852 %
Double Excitation Contribution (+/-): 0.1453 % / 1.8695 %
||T1||/||T2|| : 6.9737
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 | 6 | | 0.981448 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.110875 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.031037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.197975
Printed all double excitations greater than 0.028389
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1272
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= 1.383098
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7508084951 20.4305384272
2 1.0785071684 29.3476729324
3 1.3819512782 37.6048071908
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.311566837395645
@@ 8 2 -197.983868164058578
@@ 8 3 -197.680424054244952
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.4305 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0983 %
Double Excitation Contribution : 99.9017 %
||T1||/||T2|| : 0.0314
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | -0.017854 |
| 3 6 | 1 1 | 8 | | 0.017854 |
| 6 3 | 1 1 | 5 | | 0.010775 |
| 7 2 | 1 1 | 3 | | -0.010775 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.699465 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.699465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.006270
Printed all double excitations greater than 0.199902
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.3477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3972 %
Double Excitation Contribution : 99.6028 %
||T1||/||T2|| : 0.0632
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | -0.039097 |
| 3 6 | 1 1 | 8 | | -0.039097 |
| 6 3 | 1 1 | 5 | | -0.019355 |
| 7 2 | 1 1 | 3 | | -0.019355 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.694423 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.694423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.012605
Printed all double excitations greater than 0.199602
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.6048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8269 %
Double Excitation Contribution : 3.1731 %
||T1||/||T2|| : 5.5240
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | -0.688334 |
| 3 6 | 1 1 | 8 | | 0.688334 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | 0.046187 |
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.068051 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | -0.068051 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.046187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.196801
Printed all double excitations greater than 0.035627
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= 1.381951
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.750832 20.431188
2 1.078577 29.349565
3 1.381951 37.604786
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -197.680424826039228
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.4312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0983 %
Double Excitation Contribution : 99.9017 %
||T1||/||T2|| : 0.0314
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | -0.017855 |
| 3 6 | 1 1 | 8 | | 0.017855 |
| 6 3 | 1 1 | 5 | | 0.010775 |
| 7 2 | 1 1 | 3 | | -0.010775 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.699465 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.699465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.006271
Printed all double excitations greater than 0.199902
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.3496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3972 %
Double Excitation Contribution : 99.6028 %
||T1||/||T2|| : 0.0632
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | -0.039097 |
| 3 6 | 1 1 | 8 | | -0.039097 |
| 6 3 | 1 1 | 5 | | -0.019355 |
| 7 2 | 1 1 | 3 | | -0.019355 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.694423 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.694423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.012605
Printed all double excitations greater than 0.199602
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.6048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8269 %
Double Excitation Contribution : 3.1731 %
||T1||/||T2|| : 5.5240
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | -0.688334 |
| 3 6 | 1 1 | 8 | | 0.688334 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | 0.046187 |
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.068051 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | -0.068051 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.046187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.196801
Printed all double excitations greater than 0.035627
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= 1.078577
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.756791 20.593339
2 1.095374 29.806639
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= 1.095374
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.756479 20.584833
2 1.094519 29.783377
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= 1.094519
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.756495 20.585267
2 1.094563 29.784568
Converged root to diff. -0.000044 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -197.967812581763184
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.5853 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1006 %
Double Excitation Contribution : 99.8994 %
||T1||/||T2|| : 0.0317
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | -0.018128 |
| 3 6 | 1 1 | 8 | | 0.018128 |
| 6 3 | 1 1 | 5 | | 0.010845 |
| 7 2 | 1 1 | 3 | | -0.010845 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.699476 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.699476 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.006344
Printed all double excitations greater than 0.199899
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.7846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4580 %
Double Excitation Contribution : 99.5420 %
||T1||/||T2|| : 0.0678
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | -0.042394 |
| 3 6 | 1 1 | 8 | | -0.042394 |
| 6 3 | 1 1 | 5 | | -0.020223 |
| 7 2 | 1 1 | 3 | | -0.020223 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.693697 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.693697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.013535
Printed all double excitations greater than 0.199541
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.756495
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.762432 20.746835
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.762432
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.762334 20.744158
Converged root to diff. 0.000098 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -198.300041523736127
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.7442 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1029 %
Double Excitation Contribution : 99.8971 %
||T1||/||T2|| : 0.0321
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | -0.018396 |
| 3 6 | 1 1 | 8 | | 0.018396 |
| 6 3 | 1 1 | 5 | | 0.010922 |
| 7 2 | 1 1 | 3 | | -0.010922 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.699486 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.699486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.006417
Printed all double excitations greater than 0.199897
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2533
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= 1.340381
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7567010295 20.5908824453
2 0.9866892969 26.8491815529
3 1.3389180944 36.4338146920
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.305674302974978
@@ 8 2 -198.075686035588632
@@ 8 3 -197.723457238068988
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.5909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4054 %
Double Excitation Contribution (+/-): 0.0779 % / 99.5167 %
||T1||/||T2|| : 0.0638
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | -0.036621 |
| 3 6 | 1 1 | 8 | | -0.036621 |
| 6 3 | 1 1 | 5 | | 0.021233 |
| 7 2 | 1 1 | 3 | | 0.021233 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.698125 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.698125 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.012734
Printed all double excitations greater than 0.199594
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.8492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0428 %
Double Excitation Contribution (+/-): 0.0917 % / 98.8655 %
||T1||/||T2|| : 0.1027
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | -0.061247 |
| 3 6 | 1 1 | 8 | | 0.061247 |
| 6 3 | 1 1 | 5 | | -0.034000 |
| 7 2 | 1 1 | 3 | | 0.034000 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.692216 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.692216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.020423
Printed all double excitations greater than 0.198954
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.4338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9938 %
Double Excitation Contribution (+/-): 0.2997 % / 0.7065 %
||T1||/||T2|| : 9.9189
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.688499 |
| 3 6 | 1 1 | 8 | | 0.688499 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.032217 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.032217 |
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.026666 |
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.026666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.198991
Printed all double excitations greater than 0.020062
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= 1.338918
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.756731 20.591685
2 0.986779 26.851609
3 1.338917 36.433777
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -197.723458614314524
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.5917 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4054 %
Double Excitation Contribution (+/-): 0.0779 % / 99.5167 %
||T1||/||T2|| : 0.0638
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | -0.036624 |
| 3 6 | 1 1 | 8 | | -0.036624 |
| 6 3 | 1 1 | 5 | | 0.021232 |
| 7 2 | 1 1 | 3 | | 0.021232 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.698125 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.698125 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.012734
Printed all double excitations greater than 0.199594
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.8516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0428 %
Double Excitation Contribution (+/-): 0.0917 % / 98.8655 %
||T1||/||T2|| : 0.1027
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | -0.061247 |
| 3 6 | 1 1 | 8 | | 0.061247 |
| 6 3 | 1 1 | 5 | | -0.034000 |
| 7 2 | 1 1 | 3 | | 0.034000 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.692216 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.692216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.020423
Printed all double excitations greater than 0.198954
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.4338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9938 %
Double Excitation Contribution (+/-): 0.2997 % / 0.7065 %
||T1||/||T2|| : 9.9189
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.688499 |
| 3 6 | 1 1 | 8 | | 0.688499 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.032217 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.032217 |
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.026666 |
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.026666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.198991
Printed all double excitations greater than 0.020062
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= 0.986779
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.763400 20.773169
2 1.006368 27.384662
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= 1.006368
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.763050 20.763656
2 1.005379 27.357767
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= 1.005379
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.763068 20.764134
2 1.005429 27.359115
Converged root to diff. -0.000050 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.056946309645241
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.7641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4160 %
Double Excitation Contribution (+/-): 0.0776 % / 99.5063 %
||T1||/||T2|| : 0.0646
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | -0.037244 |
| 3 6 | 1 1 | 8 | | -0.037244 |
| 6 3 | 1 1 | 5 | | 0.021380 |
| 7 2 | 1 1 | 3 | | 0.021380 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.698110 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.698110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.012900
Printed all double excitations greater than 0.199584
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.3591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2022 %
Double Excitation Contribution (+/-): 0.0920 % / 98.7057 %
||T1||/||T2|| : 0.1103
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | -0.066560 |
| 3 6 | 1 1 | 8 | | 0.066560 |
| 6 3 | 1 1 | 5 | | -0.035644 |
| 7 2 | 1 1 | 3 | | 0.035644 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.691062 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.691062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.021929
Printed all double excitations greater than 0.198794
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.763068
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.767218 20.877068
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.767218
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.767150 20.875222
Converged root to diff. 0.000068 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -198.295225009559260
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.8752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4228 %
Double Excitation Contribution (+/-): 0.0775 % / 99.4997 %
||T1||/||T2|| : 0.0652
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | -0.037630 |
| 3 6 | 1 1 | 8 | | -0.037630 |
| 6 3 | 1 1 | 5 | | 0.021481 |
| 7 2 | 1 1 | 3 | | 0.021481 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.698100 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.698100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.013005
Printed all double excitations greater than 0.199577
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -198.6712747822
Total MP2 energy: -199.0484527541
Total CC2 energy: -199.0511889156
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 1.1351842 | 30.88993 | 249144.134 | 94.79 |
| ^1Ag | 2 | 1.5487145 | 42.14267 | 339903.542 | 97.92 |
| ^1Ag | 3 | 1.6028378 | 43.61544 | 351782.239 | 93.31 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 1.0349512 | 28.16245 | 227145.528 | 99.08 |
| ^3Ag | 2 | 1.4001883 | 38.10106 | 307305.805 | 99.79 |
| ^3Ag | 3 | 1.4802905 | 40.28075 | 324886.210 | 99.68 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.3178649 | 8.64954 | 69763.289 | 97.25 |
| ^1B3u | 2 | 1.3375894 | 36.39766 | 293566.932 | 95.80 |
| ^1B3u | 3 | 1.6799530 | 45.71385 | 368707.057 | 97.67 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.2574392 | 7.00528 | 56501.366 | 99.18 |
| ^3B3u | 2 | 1.3092585 | 35.62674 | 287349.020 | 98.64 |
| ^3B3u | 3 | 1.6547369 | 45.02768 | 363172.773 | 99.21 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.3178649 | 8.64954 | 69763.289 | 97.25 |
| ^1B2u | 2 | 1.3375894 | 36.39766 | 293566.932 | 95.80 |
| ^1B2u | 3 | 1.6799530 | 45.71385 | 368707.057 | 97.67 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.2574392 | 7.00528 | 56501.366 | 99.18 |
| ^3B2u | 2 | 1.3092585 | 35.62674 | 287349.020 | 98.64 |
| ^3B2u | 3 | 1.6547369 | 45.02768 | 363172.773 | 99.21 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.5359756 | 41.79602 | 337107.665 | 98.54 |
| ^1B1g | 2 | 1.5487147 | 42.14267 | 339903.578 | 97.50 |
| ^1B1g | 3 | 1.6250037 | 44.21860 | 356647.077 | 94.07 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.4802922 | 40.28080 | 324886.578 | 99.68 |
| ^3B1g | 2 | 1.5359546 | 41.79545 | 337103.066 | 99.31 |
| ^3B1g | 3 | 1.6147214 | 43.93881 | 354390.388 | 97.12 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.7565279 | 20.58617 | 166038.690 | 97.34 |
| ^1B1u | 2 | 1.3871276 | 37.74566 | 304439.327 | 97.16 |
| ^1B1u | 3 | 1.4579813 | 39.67369 | 319989.915 | 94.40 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.4943364 | 13.45158 | 108494.309 | 99.57 |
| ^3B1u | 2 | 1.2700685 | 34.56032 | 278747.807 | 99.35 |
| ^3B1u | 3 | 1.3389034 | 36.43342 | 293855.337 | 99.09 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.5438805 | 14.79974 | 119367.965 | 96.05 |
| ^1B2g | 2 | 1.5102674 | 41.09647 | 331465.387 | 97.74 |
| ^1B2g | 3 | 1.5890537 | 43.24035 | 348756.974 | 92.36 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.4962089 | 13.50253 | 108905.269 | 99.00 |
| ^3B2g | 2 | 1.4552706 | 39.59993 | 319394.966 | 99.37 |
| ^3B2g | 3 | 1.5808676 | 43.01760 | 346960.329 | 97.52 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.5438805 | 14.79974 | 119367.965 | 96.05 |
| ^1B3g | 2 | 1.5102674 | 41.09647 | 331465.387 | 97.74 |
| ^1B3g | 3 | 1.5890537 | 43.24035 | 348756.974 | 92.36 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.4962089 | 13.50253 | 108905.269 | 99.00 |
| ^3B3g | 2 | 1.4552706 | 39.59993 | 319394.966 | 99.37 |
| ^3B3g | 3 | 1.5808676 | 43.01760 | 346960.329 | 97.52 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 1.3796032 | 37.54091 | 302787.893 | 97.33 |
| ^1Au | 2 | 1.3871280 | 37.74567 | 304439.395 | 97.16 |
| ^1Au | 3 | 1.7808205 | 48.45859 | 390844.925 | 94.78 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 1.3389036 | 36.43342 | 293855.373 | 99.09 |
| ^3Au | 2 | 1.3800629 | 37.55342 | 302888.790 | 98.88 |
| ^3Au | 3 | 1.7579425 | 47.83605 | 385823.781 | 97.69 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -197.9160047033
2 ^1Ag -197.5024744104
3 ^1Ag -197.4483510854
1 ^3Ag -198.0162377296
2 ^3Ag -197.6510006291
3 ^3Ag -197.5708984093
1 ^1B3u -198.7333239814
2 ^1B3u -197.7135995426
3 ^1B3u -197.3712359405
1 ^3B3u -198.7937497457
2 ^3B3u -197.7419304345
3 ^3B3u -197.3964519931
1 ^1B2u -198.7333239814
2 ^1B2u -197.7135995426
3 ^1B2u -197.3712359405
1 ^3B2u -198.7937497457
2 ^3B2u -197.7419304345
3 ^3B2u -197.3964519931
1 ^1B1g -197.5152133637
2 ^1B1g -197.5024742463
3 ^1B1g -197.4261852519
1 ^3B1g -197.5708967335
2 ^3B1g -197.5152343179
3 ^3B1g -197.4364674829
1 ^1B1u -198.2946609727
2 ^1B1u -197.6640612669
3 ^1B1u -197.5932075720
1 ^3B1u -198.5568524681
2 ^3B1u -197.7811204457
3 ^3B1u -197.7122854725
1 ^1B2g -198.5073084420
2 ^1B2g -197.5409214751
3 ^1B2g -197.4621352041
1 ^3B2g -198.5549799965
2 ^3B2g -197.5959183573
3 ^3B2g -197.4703213217
1 ^1B3g -198.5073084420
2 ^1B3g -197.5409214751
3 ^1B3g -197.4621352041
1 ^3B3g -198.5549799965
2 ^3B3g -197.5959183573
3 ^3B3g -197.4703213217
1 ^1Au -197.6715857518
2 ^1Au -197.6640609534
3 ^1Au -197.2703683895
1 ^3Au -197.7122853089
2 ^3Au -197.6711260297
3 ^3Au -197.2932464031
Total SCF energy: -198.6712747822
Total RSTAR energy: -199.0511889156
Total CCSD energy: -199.0563066648
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.7646397 | 20.80691 | 167819.023 | 0.21 |
| ^1Ag | 2 | 0.7750124 | 21.08916 | 170095.550 | 2.31 |
| ^1Ag | 3 | 1.0931297 | 29.74557 | 239914.242 | 86.29 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 1.0249866 | 27.89131 | 224958.562 | 98.78 |
| ^3Ag | 2 | 1.3926601 | 37.89621 | 305653.550 | 99.67 |
| ^3Ag | 3 | 1.4739192 | 40.10738 | 323487.880 | 99.59 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.3153626 | 8.58145 | 69214.101 | 96.14 |
| ^1B3u | 2 | 1.3080981 | 35.59516 | 287094.335 | 36.61 |
| ^1B3u | 3 | 1.3442086 | 36.57778 | 295019.680 | 70.31 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.2545487 | 6.92662 | 55866.983 | 99.02 |
| ^3B3u | 2 | 1.2738367 | 34.66286 | 279574.846 | 55.15 |
| ^3B3u | 3 | 1.3090225 | 35.62031 | 287297.227 | 95.17 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.3153626 | 8.58145 | 69214.101 | 96.14 |
| ^1B2u | 2 | 1.3080981 | 35.59516 | 287094.335 | 36.61 |
| ^1B2u | 3 | 1.3442086 | 36.57778 | 295019.680 | 70.31 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.2545487 | 6.92662 | 55866.983 | 99.02 |
| ^3B2u | 2 | 1.2738367 | 34.66286 | 279574.846 | 55.15 |
| ^3B2u | 3 | 1.3090225 | 35.62031 | 287297.227 | 95.17 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.7646396 | 20.80690 | 167818.999 | 0.11 |
| ^1B1g | 2 | 1.4076832 | 38.30501 | 308950.752 | 2.69 |
| ^1B1g | 3 | 1.5320452 | 41.68907 | 336245.042 | 98.46 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.7421781 | 20.19569 | 162889.261 | 0.44 |
| ^3B1g | 2 | 1.3352992 | 36.33534 | 293064.308 | 5.83 |
| ^3B1g | 3 | 1.4739197 | 40.10739 | 323487.975 | 99.59 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.7533306 | 20.49917 | 165336.965 | 96.11 |
| ^1B1u | 2 | 1.2964397 | 35.27792 | 284535.614 | 5.37 |
| ^1B1u | 3 | 1.2972209 | 35.29918 | 284707.074 | 20.69 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.4871494 | 13.25601 | 106916.927 | 99.49 |
| ^3B1u | 2 | 0.8677326 | 23.61220 | 190445.284 | 0.60 |
| ^3B1u | 3 | 0.8709456 | 23.69963 | 191150.459 | 1.02 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.5279692 | 14.36677 | 115875.847 | 91.73 |
| ^1B2g | 2 | 1.1384491 | 30.97877 | 249860.684 | 6.69 |
| ^1B2g | 3 | 1.5010964 | 40.84691 | 329452.567 | 94.89 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.4892606 | 13.31346 | 107380.279 | 98.48 |
| ^3B2g | 2 | 1.0685696 | 29.07726 | 234523.927 | 13.77 |
| ^3B2g | 3 | 1.4448579 | 39.31658 | 317109.655 | 98.90 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.5279692 | 14.36677 | 115875.847 | 91.73 |
| ^1B3g | 2 | 1.1384491 | 30.97877 | 249860.684 | 6.69 |
| ^1B3g | 3 | 1.5010964 | 40.84691 | 329452.567 | 94.89 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.4892606 | 13.31346 | 107380.279 | 98.48 |
| ^3B3g | 2 | 1.0685696 | 29.07726 | 234523.927 | 13.77 |
| ^3B3g | 3 | 1.4448579 | 39.31658 | 317109.655 | 98.90 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.8633690 | 23.49346 | 189487.586 | 0.14 |
| ^1Au | 2 | 1.2964397 | 35.27792 | 284535.614 | 5.37 |
| ^1Au | 3 | 1.3830982 | 37.63602 | 303554.963 | 97.27 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.8677325 | 23.61220 | 190445.273 | 0.60 |
| ^3Au | 2 | 1.2087483 | 32.89172 | 265289.592 | 7.12 |
| ^3Au | 3 | 1.3403809 | 36.47362 | 294179.607 | 99.15 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.2916669285
2 ^1Ag -198.2812943051
3 ^1Ag -197.9631769349
1 ^3Ag -198.0313200310
2 ^3Ag -197.6636466083
3 ^3Ag -197.5823874175
1 ^1B3u -198.7409440153
2 ^1B3u -197.7482086126
3 ^1B3u -197.7120980856
1 ^3B3u -198.8017579600
2 ^3B3u -197.7824699256
3 ^3B3u -197.7472841674
1 ^1B2u -198.7409440153
2 ^1B2u -197.7482086126
3 ^1B2u -197.7120980856
1 ^3B2u -198.8017579600
2 ^3B2u -197.7824699256
3 ^3B2u -197.7472841674
1 ^1B1g -198.2916670370
2 ^1B1g -197.6486234498
3 ^1B1g -197.5242615138
1 ^3B1g -198.3141285768
2 ^3B1g -197.7210074163
3 ^3B1g -197.5823869860
1 ^1B1u -198.3029760177
2 ^1B1u -197.7598670028
3 ^1B1u -197.7590857756
1 ^3B1u -198.5691572984
2 ^3B1u -198.1885740966
3 ^3B1u -198.1853610812
1 ^1B2g -198.5283374520
2 ^1B2g -197.9178576135
3 ^1B2g -197.5552103050
1 ^3B2g -198.5670461088
2 ^3B2g -197.9877370194
3 ^3B2g -197.6114487534
1 ^1B3g -198.5283374520
2 ^1B3g -197.9178576135
3 ^1B3g -197.5552103050
1 ^3B3g -198.5670461088
2 ^3B3g -197.9877370194
3 ^3B3g -197.6114487534
1 ^1Au -198.1929376901
2 ^1Au -197.7598670027
3 ^1Au -197.6732084719
1 ^3Au -198.1885741467
2 ^3Au -197.8475583313
3 ^3Au -197.7159257379
Total SCF energy: -198.6712747822
Total RSTAR energy: -199.0563066648
Total CC3 energy: -199.0623753325
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.6472459 | 17.61246 | 142054.046 | 0.16 |
| ^1Ag | 2 | 0.6646182 | 18.08518 | 145866.826 | 1.44 |
| ^1Ag | 3 | 1.0638158 | 28.94790 | 233480.573 | 76.84 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 1.0244880 | 27.87774 | 224849.132 | 98.65 |
| ^3Ag | 2 | 1.3901784 | 37.82868 | 305108.899 | 99.62 |
| ^3Ag | 3 | 1.4707140 | 40.02016 | 322784.403 | 99.55 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.3145571 | 8.55954 | 69037.313 | 95.57 |
| ^1B3u | 2 | 1.2005673 | 32.66910 | 263494.072 | 2.80 |
| ^1B3u | 3 | 1.3315626 | 36.23366 | 292244.211 | 91.02 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.2545675 | 6.92713 | 55871.114 | 98.90 |
| ^3B3u | 2 | 1.1629887 | 31.64653 | 255246.520 | 5.88 |
| ^3B3u | 3 | 1.3004997 | 35.38840 | 285426.699 | 97.25 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.3145571 | 8.55954 | 69037.313 | 95.57 |
| ^1B2u | 2 | 1.2005673 | 32.66910 | 263494.072 | 2.80 |
| ^1B2u | 3 | 1.3315626 | 36.23366 | 292244.211 | 91.02 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.2545675 | 6.92713 | 55871.114 | 98.90 |
| ^3B2u | 2 | 1.1629887 | 31.64653 | 255246.520 | 5.88 |
| ^3B2u | 3 | 1.3004997 | 35.38840 | 285426.699 | 97.25 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.6472454 | 17.61244 | 142053.941 | 0.08 |
| ^1B1g | 2 | 1.2210228 | 33.22572 | 267983.533 | 0.42 |
| ^1B1g | 3 | 1.5292312 | 41.61250 | 335627.441 | 98.36 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.6183774 | 16.82690 | 135718.147 | 0.31 |
| ^3B1g | 2 | 1.1539835 | 31.40149 | 253270.096 | 1.26 |
| ^3B1g | 3 | 1.4707141 | 40.02017 | 322784.424 | 99.55 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.7451541 | 20.27668 | 163542.428 | 95.70 |
| ^1B1u | 2 | 1.0945606 | 29.78451 | 240228.278 | 0.46 |
| ^1B1u | 3 | 1.1328697 | 30.82695 | 248636.152 | 7.05 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.4864805 | 13.23781 | 106770.124 | 99.46 |
| ^3B1u | 2 | 0.7671502 | 20.87522 | 168370.010 | 0.42 |
| ^3B1u | 3 | 0.7709239 | 20.97791 | 169198.231 | 0.80 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.5226160 | 14.22111 | 114700.955 | 88.84 |
| ^1B2g | 2 | 1.0248677 | 27.88807 | 224932.452 | 8.02 |
| ^1B2g | 3 | 1.4930561 | 40.62812 | 327687.938 | 90.01 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.4869322 | 13.25010 | 106869.274 | 97.99 |
| ^3B2g | 2 | 0.9498854 | 25.84770 | 208475.743 | 15.49 |
| ^3B2g | 3 | 1.4395944 | 39.17336 | 315954.457 | 98.51 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.5226160 | 14.22111 | 114700.955 | 88.84 |
| ^1B3g | 2 | 1.0248677 | 27.88807 | 224932.452 | 8.02 |
| ^1B3g | 3 | 1.4930561 | 40.62812 | 327687.938 | 90.01 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.4869322 | 13.25010 | 106869.274 | 97.99 |
| ^3B3g | 2 | 0.9498854 | 25.84770 | 208475.743 | 15.49 |
| ^3B3g | 3 | 1.4395944 | 39.17336 | 315954.457 | 98.51 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.7623338 | 20.74416 | 167312.930 | 0.10 |
| ^1Au | 2 | 1.0945628 | 29.78457 | 240228.754 | 0.46 |
| ^1Au | 3 | 1.3819505 | 37.60479 | 303303.075 | 96.83 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.7671503 | 20.87522 | 168370.033 | 0.42 |
| ^3Au | 2 | 1.0054290 | 27.35912 | 220666.162 | 1.20 |
| ^3Au | 3 | 1.3389167 | 36.43378 | 293858.250 | 98.99 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.4151294689
2 ^1Ag -198.3977571651
3 ^1Ag -197.9985595582
1 ^3Ag -198.0378872976
2 ^3Ag -197.6721968890
3 ^3Ag -197.5916613648
1 ^1B3u -198.7478181878
2 ^1B3u -197.8618079903
3 ^1B3u -197.7308127212
1 ^3B3u -198.8078078030
2 ^3B3u -197.8993866055
3 ^3B3u -197.7618755880
1 ^1B2u -198.7478181878
2 ^1B2u -197.8618079903
3 ^1B2u -197.7308127212
1 ^3B2u -198.8078078030
2 ^3B2u -197.8993866055
3 ^3B2u -197.7618755880
1 ^1B1g -198.4151299496
2 ^1B1g -197.8413525041
3 ^1B1g -197.5331441763
1 ^3B1g -198.4439979503
2 ^3B1g -197.9083918560
3 ^3B1g -197.5916612703
1 ^1B1u -198.3172211946
2 ^1B1u -197.9678147492
3 ^1B1u -197.9295056564
1 ^3B1u -198.5758948461
2 ^3B1u -198.2952251116
3 ^3B1u -198.2914514625
1 ^1B2g -198.5397593234
2 ^1B2g -198.0375076641
3 ^1B2g -197.5693192156
1 ^3B2g -198.5754430862
2 ^3B2g -198.1124899480
3 ^3B2g -197.6227808867
1 ^1B3g -198.5397593234
2 ^1B3g -198.0375076641
3 ^1B3g -197.5693192156
1 ^3B3g -198.5754430862
2 ^3B3g -198.1124899480
3 ^3B3g -197.6227808867
1 ^1Au -198.3000415237
2 ^1Au -197.9678125818
3 ^1Au -197.6804248260
1 ^3Au -198.2952250096
2 ^3Au -198.0569463096
3 ^3Au -197.7234586143
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1388.837 255.387
Date and time (Linux) : Wed Oct 9 10:05:44 2019
Host name : nazare079.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 23 minutes 9 seconds
Total wall time used in DALTON: 4 minutes 15 seconds
Date and time (Linux) : Wed Oct 9 10:05:44 2019
Host name : nazare079.cluster
Reference in New Issue View Git Blame Copy Permalink