loos/BSE-PES
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
master
BSE-PES/Data/diatomics/F2/DZ/f2_f2-30.out
Pierre-Francois Loos 6ff9ad3d11 revision
2020-03-20 00:05:50 +01:00

15520 lines
607 KiB
Plaintext
Raw Permalink 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 09:52:55 2019
Host name : nazare020.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/F2/DZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=9.0 Atoms=2
F 0.0000000 0.0000000000 0.000
F 0.00000000 0.0000000000 3.000
*******************************************************************
*********** 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 1.50000000 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 1.5000000000
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.5000000000
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: 1.587532 0.000000
Max interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr)
between atoms 2 and 1, "F _2" and "F _1".
Min YX interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 23.940426 0.000000 1.000000 0.000000
IC 23.940426 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 21109.86 MHz ( 0.704149 cm-1)
@ Nuclear repulsion energy : 27.000000000000 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
-26.384509 -1.713452 -0.797572
Huckel EHT eigenvalues for symmetry : 2
-0.780948
Huckel EHT eigenvalues for symmetry : 3
-0.780948
Huckel EHT eigenvalues for symmetry : 5
-26.383495 -1.489650 -0.601723
Huckel EHT eigenvalues for symmetry : 6
-0.679052
Huckel EHT eigenvalues for symmetry : 7
-0.679052
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 09:52:55 2019
Host name : nazare020.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
-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 -198.602669777 1.26D+00 -1.99D+02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.005199
@ MULPOP F _1 -0.00; F _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -198.652628378 2.37D-01 -5.00D-02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.001647
@ MULPOP F _1 -0.00; F _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -198.655312111 6.30D-02 -2.68D-03 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002961
@ MULPOP F _1 -0.00; F _2 -0.00;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -198.655611077 1.97D-02 -2.99D-04 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002424
@ MULPOP F _1 -0.00; F _2 -0.00;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -198.655632454 3.01D-03 -2.14D-05 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002590
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 6 -198.655632914 1.92D-04 -4.60D-07 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002571
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -198.655632916 2.40D-05 -2.28D-09 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002572
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 8 -198.655632916 1.78D-06 -4.02D-11 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002572
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -198.655632916 2.80D-07 -1.71D-13 3 1 1 0 2 1 1 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -198.655632915836 2.80D-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 -26.44656256 -1.69854434 -0.68308869 1.49366476 1.64617093
3.64226390 3.89839662 7.61038282
2 B3u -0.77735981 1.28795370 3.80978734
3 B2u -0.77735981 1.28795370 3.80978734
4 B1g 3.89839662
5 B1u -26.44639443 -1.53579807 -0.01339472 1.38310278 2.11914733
3.91294245 4.55288016 7.83655937
6 B2g -0.68818568 1.49501396 3.99828463
7 B3g -0.68818568 1.49501396 3.99828463
8 Au 3.91294245
E(LUMO) : -0.01339472 au (symmetry 5)
- E(HOMO) : -0.68308869 au (symmetry 1)
------------------------------------------
gap : 0.66969397 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.023 0.005
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -198.655632915836
@ Nuclear repulsion: 27.000000000000
@ Electronic energy: -225.655632915836
@ Final gradient norm: 0.000000280176
Date and time (Linux) : Wed Oct 9 09:52:55 2019
Host name : nazare020.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 0.7073 -0.0006 0.0082 -0.3386 0.1491 -0.0122 0.0000
2 F :s 0.0015 0.6820 0.1515 -1.5042 0.7275 -0.0084 0.0000
3 F :s 0.0000 -0.0127 0.0070 1.9404 -0.7391 0.0912 -0.0000
4 F :pz -0.0008 -0.0559 0.6254 -0.3962 -0.9534 -0.0099 -0.0000
5 F :pz 0.0005 0.0022 0.0258 0.5284 0.9987 -0.0347 0.0000
6 F :dxx -0.0004 -0.0019 0.0039 -0.0877 0.0288 0.1830 -0.3534
7 F :dyy -0.0004 -0.0019 0.0039 -0.0877 0.0288 0.1830 0.3534
8 F :dzz -0.0006 0.0025 -0.0104 -0.0777 0.0381 -0.4216 0.0000
Orbital 8
1 F :s 0.3923
2 F :s 2.8637
3 F :s -0.8898
4 F :pz 0.0411
5 F :pz -0.0188
6 F :dxx -0.5715
7 F :dyy -0.5715
8 F :dzz -0.5663
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3
1 F :px 0.6900 -0.9374 -0.0418
2 F :px -0.0075 1.0934 0.0755
3 F :dxz -0.0064 -0.0170 0.7048
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3
1 F :py 0.6900 -0.9374 -0.0418
2 F :py -0.0075 1.0934 0.0755
3 F :dyz -0.0064 -0.0170 0.7048
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1
1 F :dxy 0.7069
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7074 0.0027 -0.0036 -0.1347 0.4520 0.0000 0.1889
2 F :s 0.0018 0.7342 -0.1692 -0.6805 1.7839 0.0000 0.7718
3 F :s -0.0009 0.0014 -0.0624 0.6349 -2.7440 -0.0000 -1.0794
4 F :pz -0.0006 0.0606 0.7179 -0.8430 -0.4094 0.0000 -0.1828
5 F :pz 0.0010 -0.0117 0.1541 1.2736 1.0918 0.0000 0.5905
6 F :dxx -0.0003 -0.0003 -0.0015 -0.0364 0.0664 0.3537 0.2108
7 F :dyy -0.0003 -0.0003 -0.0015 -0.0364 0.0664 -0.3537 0.2108
8 F :dzz -0.0006 -0.0025 0.0038 -0.0282 0.1644 -0.0000 -0.4240
Orbital 8
1 F :s 0.3108
2 F :s 2.6164
3 F :s -0.3080
4 F :pz 0.0663
5 F :pz -0.3267
6 F :dxx -0.6217
7 F :dyy -0.6217
8 F :dzz -0.5335
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3
1 F :px 0.7363 -0.9283 0.0752
2 F :px -0.0045 1.2834 -0.1302
3 F :dxz -0.0006 0.0295 0.7111
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3
1 F :py 0.7363 -0.9283 0.0752
2 F :py -0.0045 1.2834 -0.1302
3 F :dyz -0.0006 0.0295 0.7111
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1
1 F :dxy 0.7073
Total CPU time used in SIRIUS : 0.05 seconds
Total wall time used in SIRIUS : 0.01 seconds
Date and time (Linux) : Wed Oct 9 09:52:55 2019
Host name : nazare020.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 *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 35
Number of t2 amplitudes : 2582
Total number of amplitudes in ccsd : 2617
Iter. 1: Coupled cluster MP2 energy : -199.0811782463499924
Iter. 1: Coupled cluster CC2 energy : -199.0812257760386785
Iter. 2: Coupled cluster CC2 energy : -199.0881465050357804
Iter. 3: Coupled cluster CC2 energy : -199.0896953670276162
Iter. 4: Coupled cluster CC2 energy : -199.0896913734992211
Iter. 5: Coupled cluster CC2 energy : -199.0896955280016982
Iter. 6: Coupled cluster CC2 energy : -199.0896962412061555
Iter. 7: Coupled cluster CC2 energy : -199.0896964870417207
Iter. 8: Coupled cluster CC2 energy : -199.0896964134658162
Iter. 9: Coupled cluster CC2 energy : -199.0896964104190090
CC2 energy converged to within 0.10D-07 is -199.089696410419
Final 2-norm of the CC vector function: 4.14115258D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.6556329158
Total MP2 energy: -199.0811782463
Total CC2 energy: -199.0896964104
+--------------------------------------------+
! 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: 2617
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.818
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9460550474 25.7434673783
2 1.3083329679 35.6015510630
3 1.3486019333 36.6973253534
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.143641363029957
@@ 1 2 -197.781363442558160
@@ 1 3 -197.741094477117429
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.7435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.1787 %
Double Excitation Contribution : 13.8213 %
||T1||/||T2|| : 2.4970
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | -0.922266 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 13 7 | 1358 | -0.209995 |
| 5 5 1 1 | 1 1 3 3 | 13 13 | 1364 | -0.257207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.185665
Printed all double excitations greater than 0.074354
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.6016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.8311 %
Double Excitation Contribution : 67.1689 %
||T1||/||T2|| : 0.6991
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 12 | | 0.410291 |
| 5 5 | 1 2 | 26 | | -0.374260 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 3 | 13 13 | 1364 | 0.784936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.114597
Printed all double excitations greater than 0.163913
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.6973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6737 %
Double Excitation Contribution : 99.3263 %
||T1||/||T2|| : 0.0824
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 | 32 | | 0.057425 |
| 7 7 | 1 1 | 34 | | -0.057425 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.704588 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.704588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9997
Printed all single excitations greater than 0.016415
Printed all double excitations greater than 0.199325
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5199
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8644665367 23.5233310662
2 1.3480168632 36.6814047853
3 1.4157537768 38.5246199660
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.225229873741711
@@ 1 2 -197.741679547245809
@@ 1 3 -197.673942633661881
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.5233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7306 %
Double Excitation Contribution (+/-): 0.2289 % / 1.0405 %
||T1||/||T2|| : 8.8193
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | 0.986893 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.063181 |
| 1 5 5 1 | 2 1 2 3 | 29 13 | (-) 1692 | -0.025493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.198727
Printed all double excitations greater than 0.022533
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.6814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1155 %
Double Excitation Contribution (+/-): 0.3447 % / 0.5397 %
||T1||/||T2|| : 10.5859
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 | 16 | | 0.630503 |
| 3 3 | 1 1 | 18 | | 0.630503 |
| 6 6 | 1 1 | 32 | | 0.289027 |
| 7 7 | 1 1 | 34 | | 0.289027 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 17 5 | (+) 771 | -0.032966 |
| 5 3 7 1 | 1 1 1 3 | 18 5 | (+) 1064 | -0.032966 |
| 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | -0.042612 |
| 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | -0.042612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.199114
Printed all double excitations greater than 0.018809
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.5246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1316 %
Double Excitation Contribution (+/-): 0.7690 % / 1.0994 %
||T1||/||T2|| : 7.2472
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 | 16 | | 0.682017 |
| 3 3 | 1 1 | 18 | | -0.682017 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 17 5 | (+) 771 | -0.050945 |
| 5 3 7 1 | 1 1 1 3 | 18 5 | (+) 1064 | 0.050945 |
| 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | -0.056599 |
| 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | 0.056599 |
| 3 2 7 6 | 1 1 1 1 | 35 33 | (-) 1901 | -0.027929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.198123
Printed all double excitations greater than 0.027338
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 5
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1122306168 3.0539504333
2 1.4107232100 38.3877312810
3 1.4586249238 39.6912032204
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.977465793638856
@@ 2 2 -197.678973200427237
@@ 2 3 -197.631071486593868
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3612 %
Double Excitation Contribution : 5.6388 %
||T1||/||T2|| : 4.0907
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 | 17 | | 0.968509 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.191742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.194279
Printed all double excitations greater than 0.047492
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 38.3877 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.5205 %
Double Excitation Contribution : 64.4795 %
||T1||/||T2|| : 0.7422
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 | 8 | | 0.335151 |
| 5 6 | 1 1 | 17 | | -0.122954 |
| 5 6 | 2 1 | 18 | | 0.474994 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.795032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.119198
Printed all double excitations greater than 0.160598
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.6912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.8547 %
Double Excitation Contribution : 24.1453 %
||T1||/||T2|| : 1.7725
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 | 18 | | 0.844283 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 6 6 1 2 | 12 12 | 1369 | 0.168633 |
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | -0.404718 |
| 6 1 1 5 | 2 1 2 2 | 4 28 | 1729 | -0.118557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.174189
Printed all double excitations greater than 0.098276
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 5
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0699944473 1.9046457981
2 1.3876072717 37.7587146024
3 1.4308195813 38.9345813620
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.019701963118592
@@ 2 2 -197.702089138731310
@@ 2 3 -197.658876829116451
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.9046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6092 %
Double Excitation Contribution (+/-): 0.2576 % / 1.1332 %
||T1||/||T2|| : 8.4203
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 | 17 | | 0.988956 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.079941 |
| 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.027637 |
| 2 1 5 5 | 2 2 2 2 | 17 29 | (-) 1765 | -0.025155 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.198604
Printed all double excitations greater than 0.023586
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.7587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.8332 %
Double Excitation Contribution (+/-): 0.3294 % / 25.8374 %
||T1||/||T2|| : 1.6798
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 | 8 | | 0.463983 |
| 5 6 | 2 1 | 18 | | 0.703978 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.502137 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.171853
Printed all double excitations greater than 0.102307
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.9346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8503 %
Double Excitation Contribution (+/-): 0.9795 % / 9.1701 %
||T1||/||T2|| : 2.9753
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 | 8 | | -0.217188 |
| 5 6 | 2 1 | 18 | | 0.881648 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 6 6 1 2 | 12 12 | (+) 1369 | 0.071329 |
| 5 5 2 1 | 6 6 1 2 | 12 12 | (-) 1369 | -0.078352 |
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | 0.273244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.189579
Printed all double excitations greater than 0.063717
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 5
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1122306168 3.0539504333
2 1.4107232100 38.3877312810
3 1.4586249238 39.6912032204
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.977465793638856
@@ 3 2 -197.678973200427237
@@ 3 3 -197.631071486593868
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3612 %
Double Excitation Contribution : 5.6388 %
||T1||/||T2|| : 4.0907
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 | 18 | | 0.968509 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.191742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.194279
Printed all double excitations greater than 0.047492
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 38.3877 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.5205 %
Double Excitation Contribution : 64.4795 %
||T1||/||T2|| : 0.7422
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 | 9 | | 0.335151 |
| 5 7 | 1 1 | 18 | | -0.122954 |
| 5 7 | 2 1 | 19 | | 0.474994 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.795032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.119198
Printed all double excitations greater than 0.160598
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.6912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.8547 %
Double Excitation Contribution : 24.1453 %
||T1||/||T2|| : 1.7725
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 | 19 | | 0.844283 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 2 2 1 3 | 2 14 | 1405 | 0.168633 |
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | -0.404718 |
| 3 1 5 5 | 2 2 2 2 | 17 29 | 1765 | -0.118557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.174189
Printed all double excitations greater than 0.098276
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 5
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0699944473 1.9046457981
2 1.3876072717 37.7587146024
3 1.4308195813 38.9345813620
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.019701963118592
@@ 3 2 -197.702089138731310
@@ 3 3 -197.658876829116423
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.9046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6092 %
Double Excitation Contribution (+/-): 0.2576 % / 1.1332 %
||T1||/||T2|| : 8.4203
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 | 18 | | 0.988956 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.079941 |
| 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.027637 |
| 8 1 2 5 | 1 4 1 2 | 7 31 | (-) 1801 | -0.025155 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.198604
Printed all double excitations greater than 0.023586
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.7587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.8332 %
Double Excitation Contribution (+/-): 0.3294 % / 25.8374 %
||T1||/||T2|| : 1.6798
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 | 9 | | 0.463983 |
| 5 7 | 2 1 | 19 | | 0.703978 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.502137 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.171853
Printed all double excitations greater than 0.102307
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.9346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8503 %
Double Excitation Contribution (+/-): 0.9795 % / 9.1701 %
||T1||/||T2|| : 2.9753
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 | 9 | | -0.217188 |
| 5 7 | 2 1 | 19 | | 0.881648 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 2 2 1 3 | 2 14 | (+) 1405 | 0.071329 |
| 7 5 1 1 | 2 2 1 3 | 2 14 | (-) 1405 | -0.078352 |
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | 0.273244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.189579
Printed all double excitations greater than 0.063717
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1994
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.421
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 4
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.3486019234 36.6973250831
2 1.4521516992 39.5150578174
3 1.4567380380 39.6398584441
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.741094487048116
@@ 4 2 -197.637544711243862
@@ 4 3 -197.632958372463918
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 36.6973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3380 %
Double Excitation Contribution : 99.6620 %
||T1||/||T2|| : 0.0582
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 | 12 | | 0.040678 |
| 7 6 | 1 1 | 10 | | 0.040678 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.998210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9999
Printed all single excitations greater than 0.011628
Printed all double excitations greater than 0.199662
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 39.5151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9734 %
Double Excitation Contribution : 7.0266 %
||T1||/||T2|| : 3.6375
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.681821 |
| 3 2 | 1 1 | 4 | | 0.681778 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | -0.080705 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | 0.080710 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | -0.139929 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | 0.139920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.192845
Printed all double excitations greater than 0.053015
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.6399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1097 %
Double Excitation Contribution : 10.8903 %
||T1||/||T2|| : 2.8605
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.665989 |
| 3 2 | 1 1 | 4 | | 0.665951 |
+-----------------------------------------------------------------------------+
| 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.179920 |
| 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | -0.087056 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | -0.087060 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | 0.144461 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | 0.144455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.188796
Printed all double excitations greater than 0.066001
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3975
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 4
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.3485791639 36.6967057675
2 1.4157542133 38.5246318449
3 1.4503764828 39.4667517228
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.741117246479718
@@ 4 2 -197.673942197120084
@@ 4 3 -197.639319927611467
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 36.6967 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4222 %
Double Excitation Contribution (+/-): 0.0129 % / 98.5649 %
||T1||/||T2|| : 0.1201
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 | 12 | | -0.083182 |
| 7 6 | 1 1 | 10 | | 0.083183 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.992710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9997
Printed all single excitations greater than 0.023851
Printed all double excitations greater than 0.198573
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 38.5246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1317 %
Double Excitation Contribution (+/-): 0.7690 % / 1.0994 %
||T1||/||T2|| : 7.2473
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.682006 |
| 3 2 | 1 1 | 4 | | 0.682026 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | -0.050945 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | -0.050943 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | -0.056596 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | -0.056600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.198123
Printed all double excitations greater than 0.027337
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.4668 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1265 %
Double Excitation Contribution (+/-): 1.3206 % / 2.5529 %
||T1||/||T2|| : 4.9816
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.693313 |
| 3 2 | 1 1 | 4 | | 0.693206 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | -0.064591 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | 0.064589 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | 0.085933 |
| 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | 0.040929 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | -0.040928 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | 0.070970 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | -0.070974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.196088
Printed all double excitations greater than 0.039362
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2523
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5238908781 14.2557959683
2 1.0858621705 29.5478127195
3 1.3795100551 37.5383781313
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.565805532310407
@@ 5 2 -198.003834239955950
@@ 5 3 -197.710186355302767
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0879 %
Double Excitation Contribution : 2.9121 %
||T1||/||T2|| : 5.7741
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.958994 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.082707 |
| 6 1 2 1 | 2 2 1 2 | 20 7 | 236 | 0.055211 |
| 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | 0.061273 |
| 3 1 7 1 | 1 3 1 3 | 35 13 | 467 | -0.034883 |
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.041979 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.041979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.197066
Printed all double excitations greater than 0.034129
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.5478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.9172 %
Double Excitation Contribution : 13.0828 %
||T1||/||T2|| : 2.5775
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 | | 0.918721 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.292200 |
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | -0.097130 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | -0.097130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.186459
Printed all double excitations greater than 0.072340
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.5384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5891 %
Double Excitation Contribution : 8.4109 %
||T1||/||T2|| : 3.2999
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 | 33 | | -0.676675 |
| 3 7 | 1 1 | 35 | | 0.676675 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 4 3 1 3 | 4 13 | 436 | -0.121181 |
| 5 1 1 1 | 6 3 1 3 | 6 13 | 438 | 0.121181 |
| 6 1 2 1 | 2 3 1 3 | 20 13 | 452 | 0.080350 |
| 7 1 3 1 | 2 3 1 3 | 22 13 | 454 | -0.080350 |
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | -0.110447 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.110447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.191404
Printed all double excitations greater than 0.058003
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5010
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1428606453 3.8874359076
2 1.0084742564 27.4419804571
3 1.2845917539 34.9555197670
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.946835765124661
@@ 5 2 -198.081222154004678
@@ 5 3 -197.805104656568830
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8874 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6224 %
Double Excitation Contribution (+/-): 0.0950 % / 0.2826 %
||T1||/||T2|| : 16.2429
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.993500 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.013965 |
| 3 1 7 1 | 2 2 1 3 | 36 12 | (-) 432 | 0.022187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.199622
Printed all double excitations greater than 0.012290
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.4420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6626 %
Double Excitation Contribution (+/-): 0.2230 % / 1.1144 %
||T1||/||T2|| : 8.5891
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 | | -0.984027 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | -0.067508 |
| 1 1 5 1 | 4 2 2 3 | 31 12 | (-) 427 | -0.025295 |
| 1 6 5 6 | 3 1 2 1 | 30 32 | (-) 1146 | 0.024880 |
| 1 7 5 7 | 1 1 2 1 | 28 34 | (-) 1216 | 0.024880 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.198658
Printed all double excitations greater than 0.023129
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.9555 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5834 %
Double Excitation Contribution (+/-): 0.5773 % / 0.8393 %
||T1||/||T2|| : 8.3422
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 | 33 | | 0.670625 |
| 3 7 | 1 1 | 35 | | 0.670625 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 4 3 1 3 | 4 13 | (-) 436 | 0.047849 |
| 5 1 1 1 | 6 3 1 3 | 6 13 | (-) 438 | 0.047849 |
| 6 1 2 1 | 2 3 1 3 | 20 13 | (+) 452 | -0.025789 |
| 7 1 3 1 | 2 3 1 3 | 22 13 | (+) 454 | -0.025789 |
| 6 1 1 2 | 1 1 3 1 | 5 7 | (+) 1403 | -0.040183 |
| 7 1 1 3 | 1 1 3 1 | 5 8 | (+) 1955 | -0.040183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9532
Printed all single excitations greater than 0.198578
Printed all double excitations greater than 0.023804
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no.316
Start vector guessed from diagonal
... selected element no. 8
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1911967278 5.2027276192
2 1.3385994466 36.4251438440
3 1.5278329824 41.5744502935
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.898499682641443
@@ 6 2 -197.751096963845299
@@ 6 3 -197.561863427989692
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9259 %
Double Excitation Contribution : 7.0741 %
||T1||/||T2|| : 3.6244
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.961357 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.222325 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.055207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.192796
Printed all double excitations greater than 0.053194
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.4251 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.6434 %
Double Excitation Contribution : 80.3566 %
||T1||/||T2|| : 0.4944
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 | 19 | | 0.376929 |
| 5 2 | 1 1 | 7 | | -0.192365 |
| 5 2 | 2 1 | 8 | | 0.123788 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.894350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9971
Printed all single excitations greater than 0.088642
Printed all double excitations greater than 0.179284
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.5745 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6630 %
Double Excitation Contribution : 11.3370 %
||T1||/||T2|| : 2.7965
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 2 1 | 8 | | 0.925363 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 3 1 1 | 6 9 | 294 | 0.216621 |
| 1 1 5 2 | 4 2 2 1 | 31 8 | 283 | -0.150199 |
| 1 1 5 2 | 5 2 2 1 | 32 8 | 284 | -0.082979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.188322
Printed all double excitations greater than 0.067341
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 8
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1598873982 4.3507574220
2 1.3144165407 35.7670935000
3 1.4944137119 40.6650656829
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.929809012244846
@@ 6 2 -197.775279869752637
@@ 6 3 -197.595282698527086
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4040 %
Double Excitation Contribution (+/-): 0.2472 % / 1.3488 %
||T1||/||T2|| : 7.8523
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.988150 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.091204 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.027763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.198398
Printed all double excitations greater than 0.025266
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.7671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 48.3301 %
Double Excitation Contribution (+/-): 0.1387 % / 51.5312 %
||T1||/||T2|| : 0.9671
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 | 19 | | 0.624980 |
| 5 2 | 1 1 | 7 | | -0.228613 |
| 5 2 | 2 1 | 8 | | 0.188488 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.715766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.139040
Printed all double excitations greater than 0.143764
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.6651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4617 %
Double Excitation Contribution (+/-): 0.4225 % / 1.1158 %
||T1||/||T2|| : 8.0004
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 | 18 | | 0.504049 |
| 5 2 | 2 1 | 8 | | 0.841439 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | -0.050888 |
| 5 1 1 2 | 6 3 1 1 | 6 9 | (+) 294 | 0.046668 |
| 5 1 1 2 | 6 3 1 1 | 6 9 | (-) 294 | 0.045354 |
| 1 1 5 2 | 5 2 2 1 | 32 8 | (-) 284 | -0.032277 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.198456
Printed all double excitations greater than 0.024806
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no.317
Start vector guessed from diagonal
... selected element no. 9
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1911967278 5.2027276192
2 1.3385994466 36.4251438440
3 1.5278329824 41.5744502935
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.898499682641443
@@ 7 2 -197.751096963845299
@@ 7 3 -197.561863427989692
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9259 %
Double Excitation Contribution : 7.0741 %
||T1||/||T2|| : 3.6244
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.961357 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.222325 |
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.055207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.192796
Printed all double excitations greater than 0.053194
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.4251 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.6434 %
Double Excitation Contribution : 80.3566 %
||T1||/||T2|| : 0.4944
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 | 20 | | 0.376929 |
| 5 3 | 1 1 | 8 | | -0.192365 |
| 5 3 | 2 1 | 9 | | 0.123788 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.894350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9971
Printed all single excitations greater than 0.088642
Printed all double excitations greater than 0.179284
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.5745 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6630 %
Double Excitation Contribution : 11.3370 %
||T1||/||T2|| : 2.7965
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 2 1 | 9 | | 0.925363 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 1 2 2 1 | 7 9 | 295 | 0.216621 |
| 1 1 5 3 | 5 1 2 1 | 32 8 | 284 | -0.150199 |
| 2 1 6 3 | 1 1 1 1 | 33 8 | 285 | -0.082979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.188322
Printed all double excitations greater than 0.067341
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 9
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1598873982 4.3507574220
2 1.3144165407 35.7670935000
3 1.4944137119 40.6650656829
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.929809012244874
@@ 7 2 -197.775279869752637
@@ 7 3 -197.595282698527086
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4040 %
Double Excitation Contribution (+/-): 0.2472 % / 1.3488 %
||T1||/||T2|| : 7.8523
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.988150 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.091204 |
| 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.027763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.198398
Printed all double excitations greater than 0.025266
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.7671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 48.3301 %
Double Excitation Contribution (+/-): 0.1387 % / 51.5312 %
||T1||/||T2|| : 0.9671
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 | 20 | | 0.624980 |
| 5 3 | 1 1 | 8 | | -0.228613 |
| 5 3 | 2 1 | 9 | | 0.188488 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.715766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.139040
Printed all double excitations greater than 0.143764
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.6651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4617 %
Double Excitation Contribution (+/-): 0.4225 % / 1.1158 %
||T1||/||T2|| : 8.0004
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 | 19 | | 0.504049 |
| 5 3 | 2 1 | 9 | | 0.841439 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | -0.050888 |
| 5 1 1 3 | 1 2 2 1 | 7 9 | (+) 295 | 0.046668 |
| 5 1 1 3 | 1 2 2 1 | 7 9 | (-) 295 | 0.045354 |
| 2 1 6 3 | 1 1 1 1 | 33 8 | (-) 285 | -0.032277 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.198456
Printed all double excitations greater than 0.024806
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1994
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.637
Start vector guessed from diagonal
... selected element no. 10
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.3732243099 37.3673343033
2 1.3795122755 37.5384385500
3 1.4395112486 39.1710936593
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.716472100513641
@@ 8 2 -197.710184134957188
@@ 8 3 -197.650185161853699
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 37.3673 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3636 %
Double Excitation Contribution : 7.6364 %
||T1||/||T2|| : 3.4778
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 | 12 | | -0.679210 |
| 3 6 | 1 1 | 10 | | 0.679409 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.119594 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | -0.119559 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | -0.078439 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | 0.078415 |
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.097302 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.097331 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.192212
Printed all double excitations greater than 0.055268
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.5384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5891 %
Double Excitation Contribution : 8.4109 %
||T1||/||T2|| : 3.2999
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 | 12 | | 0.676589 |
| 3 6 | 1 1 | 10 | | 0.676761 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.121190 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | 0.121163 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | -0.080359 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | -0.080339 |
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.110438 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.110465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.191404
Printed all double excitations greater than 0.058003
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.1711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.1502 %
Double Excitation Contribution : 97.8498 %
||T1||/||T2|| : 0.1482
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 | 12 | | 0.098413 |
| 3 6 | 1 1 | 10 | | -0.098567 |
| 6 3 | 1 1 | 6 | | 0.032013 |
| 7 2 | 1 1 | 4 | | -0.031963 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.698667 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.699719 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9996
Printed all single excitations greater than 0.029327
Printed all double excitations greater than 0.197838
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3975
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 10
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.3395360491 36.4506300944
2 1.3734270438 37.3728509735
3 1.4387600338 39.1506520648
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.750160361346644
@@ 8 2 -197.716269366607747
@@ 8 3 -197.650936376652623
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 36.4506 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7904 %
Double Excitation Contribution (+/-): 0.8585 % / 1.3511 %
||T1||/||T2|| : 6.6525
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 | 12 | | 0.693286 |
| 3 6 | 1 1 | 10 | | 0.693277 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.054968 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.054968 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | (+) 166 | -0.032078 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | -0.033321 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | (+) 168 | -0.032079 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | -0.033323 |
| 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.050412 |
| 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.050414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.197778
Printed all double excitations greater than 0.029730
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.3729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8548 %
Double Excitation Contribution (+/-): 1.0936 % / 2.0516 %
||T1||/||T2|| : 5.5493
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 | 12 | | -0.695439 |
| 3 6 | 1 1 | 10 | | 0.695453 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.060842 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | -0.060841 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | (+) 166 | -0.037895 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | -0.039662 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | (+) 168 | 0.037896 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | 0.039663 |
| 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.055984 |
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | -0.052835 |
| 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | 0.055983 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.052836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.196830
Printed all double excitations greater than 0.035470
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.1507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.9497 %
Double Excitation Contribution (+/-): 0.0049 % / 96.0455 %
||T1||/||T2|| : 0.2028
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 | 12 | | -0.110436 |
| 3 6 | 1 1 | 10 | | -0.110433 |
| 6 3 | 1 1 | 6 | | -0.086259 |
| 7 2 | 1 1 | 4 | | -0.086261 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.692956 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.692936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9998
Printed all single excitations greater than 0.039747
Printed all double excitations greater than 0.196011
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 35
Number of t2 amplitudes : 2582
Total number of amplitudes in ccsd : 2617
Iter. 1: Coupled cluster RSTAR energy : -199.0896964104190090
Iter. 1: Coupled cluster CCSD energy : -199.0758741559271812
Iter. 2: Coupled cluster CCSD energy : -199.0855642435966217
Iter. 3: Coupled cluster CCSD energy : -199.0902712123006495
Iter. 4: Coupled cluster CCSD energy : -199.0908364324197066
Iter. 5: Coupled cluster CCSD energy : -199.0909624377879084
Iter. 6: Coupled cluster CCSD energy : -199.0909091136025779
Iter. 7: Coupled cluster CCSD energy : -199.0909236138135725
Iter. 8: Coupled cluster CCSD energy : -199.0909149550865607
Iter. 9: Coupled cluster CCSD energy : -199.0909132010341693
Iter. 10: Coupled cluster CCSD energy : -199.0909132694292225
Iter. 11: Coupled cluster CCSD energy : -199.0909128123704193
Iter. 12: Coupled cluster CCSD energy : -199.0909128693230628
Iter. 13: Coupled cluster CCSD energy : -199.0909128121592460
Iter. 14: Coupled cluster CCSD energy : -199.0909128285025247
Iter. 15: Coupled cluster CCSD energy : -199.0909128425693382
Iter. 16: Coupled cluster CCSD energy : -199.0909128567735422
Iter. 17: Coupled cluster CCSD energy : -199.0909128569523716
CCSD energy converged to within 0.10D-07 is -199.090912856952
Final 2-norm of the CC vector function: 1.01861976D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.6556329158
Total RSTAR energy: -199.0896964104
Total CCSD energy: -199.0909128570
+--------------------------------------------+
! 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: 2617
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 0.3040741590 8.2742787690
2 0.3080071857 8.3813018696
3 0.7213643265 19.6293218432
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.786838697948070
@@ 1 2 -198.782905671249040
@@ 1 3 -198.369548530472372
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2743 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0445 %
Double Excitation Contribution : 99.9555 %
||T1||/||T2|| : 0.0211
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 | 16 | | -0.007980 |
| 3 3 | 1 1 | 18 | | 0.007980 |
| 6 6 | 1 1 | 32 | | 0.011398 |
| 6 6 | 2 1 | 33 | | 0.004657 |
| 7 7 | 1 1 | 34 | | -0.011398 |
| 7 7 | 2 1 | 35 | | -0.004657 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.577335 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.577335 |
| 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.395705 |
| 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | 0.395705 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.004218
Printed all double excitations greater than 0.199956
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1124 %
Double Excitation Contribution : 99.8876 %
||T1||/||T2|| : 0.0335
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 | 16 | | 0.008356 |
| 3 3 | 1 1 | 18 | | 0.008356 |
| 5 5 | 1 2 | 26 | | 0.025551 |
| 6 6 | 1 1 | 32 | | -0.011452 |
| 7 7 | 1 1 | 34 | | -0.011452 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.569930 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.569930 |
| 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | 0.405452 |
| 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | 0.405452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.006706
Printed all double excitations greater than 0.199888
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.2963 %
Double Excitation Contribution : 77.7037 %
||T1||/||T2|| : 0.5357
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 12 | | -0.140714 |
| 5 5 | 1 2 | 26 | | -0.446649 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 3 | 13 13 | 1364 | -0.802752 |
| 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | 0.177943 |
| 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | 0.177943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.094438
Printed all double excitations greater than 0.176299
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5199
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8561370347 23.2966737863
2 1.3417501355 36.5108784512
3 1.4199932064 38.6399807161
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.234775822300207
@@ 1 2 -197.749162721439063
@@ 1 3 -197.670919650508694
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.2967 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9524 %
Double Excitation Contribution (+/-): 0.1254 % / 1.9222 %
||T1||/||T2|| : 6.9165
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | 0.982801 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.104227 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.197942
Printed all double excitations greater than 0.028619
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.5109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7118 %
Double Excitation Contribution (+/-): 0.1253 % / 1.1629 %
||T1||/||T2|| : 8.7537
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 | 16 | | 0.595627 |
| 3 3 | 1 1 | 18 | | 0.595627 |
| 6 6 | 1 1 | 32 | | 0.352319 |
| 7 7 | 1 1 | 34 | | 0.352319 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 17 5 | (-) 771 | 0.044128 |
| 5 3 7 1 | 1 1 1 3 | 18 5 | (-) 1064 | 0.044128 |
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | -0.041253 |
| 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | -0.037979 |
| 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | -0.037979 |
| 5 6 2 1 | 1 1 1 3 | 7 5 | (-) 1965 | 0.027030 |
| 5 7 3 1 | 1 1 1 3 | 8 5 | (-) 2248 | 0.027030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.198708
Printed all double excitations greater than 0.022700
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.6400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6044 %
Double Excitation Contribution (+/-): 0.1565 % / 1.2391 %
||T1||/||T2|| : 8.4055
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 | 16 | | 0.635888 |
| 3 3 | 1 1 | 18 | | -0.635888 |
| 6 6 | 1 1 | 32 | | 0.297542 |
| 7 7 | 1 1 | 34 | | -0.297542 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 17 5 | (-) 771 | 0.046143 |
| 5 3 7 1 | 1 1 1 3 | 18 5 | (-) 1064 | -0.046143 |
| 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | -0.045713 |
| 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | 0.045713 |
| 5 6 2 1 | 1 1 1 3 | 7 5 | (-) 1965 | 0.025091 |
| 5 7 3 1 | 1 1 1 3 | 8 5 | (-) 2248 | -0.025091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9977
Printed all single excitations greater than 0.198599
Printed all double excitations greater than 0.023627
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
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 0.1025324976 2.7900511857
2 0.7264466343 19.7676184740
3 1.1836777670 32.2095104976
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.988380359371803
@@ 2 2 -198.364466222652823
@@ 2 3 -197.907235089990621
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7679 %
Double Excitation Contribution : 11.2321 %
||T1||/||T2|| : 2.8112
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 | 17 | | 0.939407 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.307979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.188433
Printed all double excitations greater than 0.067029
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.7676 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.5213 %
Double Excitation Contribution : 89.4787 %
||T1||/||T2|| : 0.3429
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 | 8 | | 0.097461 |
| 5 6 | 1 1 | 17 | | -0.304192 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.913061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.064873
Printed all double excitations greater than 0.189186
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.2095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8241 %
Double Excitation Contribution : 99.1759 %
||T1||/||T2|| : 0.0912
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | -0.018545 |
| 1 2 | 2 1 | 8 | | 0.061793 |
| 5 6 | 1 1 | 17 | | -0.041981 |
| 5 6 | 3 1 | 19 | | -0.039200 |
| 5 6 | 5 1 | 21 | | 0.019185 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.787253 |
| 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | -0.583820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.018156
Printed all double excitations greater than 0.199174
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
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 0.0666056793 1.8124327295
2 0.6572424118 17.8844757865
3 1.1379105353 30.9641207739
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.024307177672341
@@ 2 2 -198.433670445156395
@@ 2 3 -197.953002321604231
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.8124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7698 %
Double Excitation Contribution (+/-): 0.1259 % / 2.1043 %
||T1||/||T2|| : 6.6211
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 | 17 | | 0.984607 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.126173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.197757
Printed all double excitations greater than 0.029868
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.4615 %
Double Excitation Contribution (+/-): 1.4390 % / 76.0995 %
||T1||/||T2|| : 0.5382
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 | 8 | | 0.184798 |
| 5 6 | 1 1 | 17 | | -0.426148 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.846669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.094787
Printed all double excitations greater than 0.176112
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.9641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.3262 %
Double Excitation Contribution (+/-): 0.4631 % / 97.2107 %
||T1||/||T2|| : 0.1543
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 | 8 | | 0.092728 |
| 5 6 | 1 1 | 17 | | -0.069791 |
| 5 6 | 3 1 | 19 | | -0.080087 |
| 5 6 | 5 1 | 21 | | 0.041504 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | -0.859109 |
| 2 5 5 1 | 1 4 2 2 | 16 10 | (-) 1327 | 0.456649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.030504
Printed all double excitations greater than 0.197660
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
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 0.1025324976 2.7900511857
2 0.7264466343 19.7676184740
3 1.1836777670 32.2095104976
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.988380359371803
@@ 3 2 -198.364466222652823
@@ 3 3 -197.907235089990621
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7679 %
Double Excitation Contribution : 11.2321 %
||T1||/||T2|| : 2.8112
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 | 18 | | 0.939407 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.307979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.188433
Printed all double excitations greater than 0.067029
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.7676 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.5213 %
Double Excitation Contribution : 89.4787 %
||T1||/||T2|| : 0.3429
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 | 9 | | 0.097461 |
| 5 7 | 1 1 | 18 | | -0.304192 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.913061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.064873
Printed all double excitations greater than 0.189186
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.2095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8241 %
Double Excitation Contribution : 99.1759 %
||T1||/||T2|| : 0.0912
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | -0.018545 |
| 1 3 | 2 1 | 9 | | 0.061793 |
| 5 7 | 1 1 | 18 | | -0.041981 |
| 5 7 | 3 1 | 20 | | -0.039200 |
| 5 7 | 5 1 | 22 | | 0.019185 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.787253 |
| 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | -0.583820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.018156
Printed all double excitations greater than 0.199174
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
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 0.0666056793 1.8124327295
2 0.6572424118 17.8844757865
3 1.1379105353 30.9641207739
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.024307177672313
@@ 3 2 -198.433670445156395
@@ 3 3 -197.953002321604231
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.8124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7698 %
Double Excitation Contribution (+/-): 0.1259 % / 2.1043 %
||T1||/||T2|| : 6.6211
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 | 18 | | 0.984607 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.126173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.197757
Printed all double excitations greater than 0.029868
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.4615 %
Double Excitation Contribution (+/-): 1.4390 % / 76.0995 %
||T1||/||T2|| : 0.5382
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 | 9 | | 0.184798 |
| 5 7 | 1 1 | 18 | | -0.426148 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.846669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.094787
Printed all double excitations greater than 0.176112
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.9641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.3262 %
Double Excitation Contribution (+/-): 0.4631 % / 97.2107 %
||T1||/||T2|| : 0.1543
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 | 9 | | 0.092728 |
| 5 7 | 1 1 | 18 | | -0.069791 |
| 5 7 | 3 1 | 20 | | -0.080087 |
| 5 7 | 5 1 | 22 | | 0.041504 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | -0.859109 |
| 7 5 1 1 | 2 6 3 2 | 6 12 | (-) 1363 | 0.456649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.030504
Printed all double excitations greater than 0.197660
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1994
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 0.3040731944 8.2742525216
2 0.8103024126 22.0494502755
3 1.4732325827 40.0886978396
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.786839662522283
@@ 4 2 -198.280610444352703
@@ 4 3 -197.617680274213114
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2743 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0224 %
Double Excitation Contribution : 99.9776 %
||T1||/||T2|| : 0.0150
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.005665 |
| 3 2 | 1 1 | 4 | | -0.005665 |
| 6 7 | 1 1 | 12 | | 0.008092 |
| 6 7 | 2 1 | 13 | | 0.003308 |
| 7 6 | 1 1 | 10 | | 0.008092 |
| 7 6 | 2 1 | 11 | | 0.003308 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.820211 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | -0.562174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.002995
Printed all double excitations greater than 0.199978
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1022 %
Double Excitation Contribution : 99.8978 %
||T1||/||T2|| : 0.0320
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.018030 |
| 3 2 | 1 1 | 4 | | 0.018030 |
| 6 7 | 1 1 | 12 | | 0.012592 |
| 7 6 | 1 1 | 10 | | 0.012592 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.544724 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.804167 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.006394
Printed all double excitations greater than 0.199898
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.0887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3159 %
Double Excitation Contribution : 4.6841 %
||T1||/||T2|| : 4.5110
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.658369 |
| 3 2 | 1 1 | 4 | | 0.658369 |
| 6 7 | 1 1 | 12 | | -0.207661 |
| 7 6 | 1 1 | 10 | | 0.207661 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 17 5 | 109 | 0.060159 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | 396 | -0.060159 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | -0.112117 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | 0.112117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.195260
Printed all double excitations greater than 0.043285
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3975
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
2 1.36814079D+00 1.90899381D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.36814079D+00-1.90899381D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.34019141
2 1.36814079
3 1.36814079
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.01908994
3 -0.01908994
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2978521297 8.1049687382
2 0.7258347192 19.7509674167
3 1.4199932065 38.6399807183
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.793060727283432
@@ 4 2 -198.365078137764669
@@ 4 3 -197.670919650427805
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0878 %
Double Excitation Contribution (+/-): 0.0348 % / 99.8774 %
||T1||/||T2|| : 0.0296
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.009974 |
| 3 2 | 1 1 | 4 | | -0.009974 |
| 6 7 | 1 1 | 12 | | -0.016729 |
| 6 7 | 2 1 | 13 | | -0.006862 |
| 7 6 | 1 1 | 10 | | 0.016729 |
| 7 6 | 2 1 | 11 | | 0.006862 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.841658 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | -0.527939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.005925
Printed all double excitations greater than 0.199912
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.7510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3584 %
Double Excitation Contribution (+/-): 0.0652 % / 99.5764 %
||T1||/||T2|| : 0.0600
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.034232 |
| 3 2 | 1 1 | 4 | | 0.034232 |
| 6 7 | 1 1 | 12 | | -0.022657 |
| 7 6 | 1 1 | 10 | | 0.022657 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.509306 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | 0.825602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.011973
Printed all double excitations greater than 0.199641
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.6400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6044 %
Double Excitation Contribution (+/-): 0.1565 % / 1.2391 %
||T1||/||T2|| : 8.4055
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.635888 |
| 3 2 | 1 1 | 4 | | 0.635888 |
| 6 7 | 1 1 | 12 | | 0.297542 |
| 7 6 | 1 1 | 10 | | 0.297542 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 17 5 | (-) 109 | -0.046143 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | (-) 396 | 0.046143 |
| 8 6 2 1 | 1 1 1 3 | 7 5 | (-) 1083 | -0.025091 |
| 7 5 1 2 | 1 2 3 1 | 5 8 | (-) 1150 | 0.025091 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | -0.045713 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | -0.045713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9977
Printed all single excitations greater than 0.198599
Printed all double excitations greater than 0.023627
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2523
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 0.5254755662 14.2989175250
2 0.7920348327 21.5523641406
3 0.8295125021 22.5721834014
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.565437290745649
@@ 5 2 -198.298878024241702
@@ 5 3 -198.261400354859632
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6096 %
Double Excitation Contribution : 6.3904 %
||T1||/||T2|| : 3.8273
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.938729 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.130471 |
| 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | 0.095356 |
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.102448 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.102448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.193504
Printed all double excitations greater than 0.050559
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.5524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1054 %
Double Excitation Contribution : 99.8946 %
||T1||/||T2|| : 0.0325
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 | 33 | | 0.018314 |
| 3 7 | 1 1 | 35 | | -0.018314 |
| 6 2 | 1 1 | 19 | | 0.012818 |
| 7 3 | 1 1 | 21 | | -0.012818 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.686316 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | -0.686316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.006495
Printed all double excitations greater than 0.199895
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.5722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.4965 %
Double Excitation Contribution : 93.5035 %
||T1||/||T2|| : 0.2636
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 | | -0.236874 |
| 5 1 | 1 3 | 13 | | -0.089375 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.650945 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.650945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9548
Printed all single excitations greater than 0.050976
Printed all double excitations greater than 0.193394
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5010
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 0.1335735584 3.6347214188
2 0.3220427898 8.7632300846
3 0.9923679718 27.0037061578
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.957339298520395
@@ 5 2 -198.768870067176920
@@ 5 3 -198.098544885169360
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5957 %
Double Excitation Contribution (+/-): 0.0878 % / 0.3165 %
||T1||/||T2|| : 15.6950
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.993225 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 2 2 | 7 7 | (-) 223 | 0.014020 |
| 5 1 1 1 | 6 5 2 3 | 12 15 | (-) 516 | 0.012718 |
| 3 1 7 1 | 2 2 1 3 | 36 12 | (-) 432 | 0.013304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.199595
Printed all double excitations greater than 0.012717
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2681 %
Double Excitation Contribution (+/-): 0.0339 % / 99.6980 %
||T1||/||T2|| : 0.0518
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 | 33 | | -0.016255 |
| 3 7 | 1 1 | 35 | | -0.016255 |
| 5 1 | 1 2 | 7 | | -0.016267 |
| 5 1 | 1 3 | 13 | | -0.038200 |
| 6 2 | 1 1 | 19 | | 0.012193 |
| 7 3 | 1 1 | 21 | | 0.012193 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | -0.702608 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.702608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.010355
Printed all double excitations greater than 0.199732
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.0037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7765 %
Double Excitation Contribution (+/-): 0.1067 % / 3.1167 %
||T1||/||T2|| : 5.4793
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 | | -0.974753 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | -0.150728 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.196750
Printed all double excitations greater than 0.035908
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
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 0.1632982609 4.4435717182
2 0.6645340180 18.0828904833
3 1.1691073924 31.8130304379
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.927614596050347
@@ 6 2 -198.426378838992804
@@ 6 3 -197.921805464529797
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4436 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.6290 %
Double Excitation Contribution : 18.3710 %
||T1||/||T2|| : 2.1079
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.901073 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.406716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.180697
Printed all double excitations greater than 0.085723
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.0829 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.4003 %
Double Excitation Contribution : 81.5997 %
||T1||/||T2|| : 0.4749
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 | 19 | | 0.101215 |
| 5 2 | 1 1 | 7 | | -0.412990 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.873710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.085791
Printed all double excitations greater than 0.180665
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.8130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9117 %
Double Excitation Contribution : 99.0883 %
||T1||/||T2|| : 0.0959
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 | 18 | | -0.025699 |
| 1 6 | 2 1 | 19 | | 0.072552 |
| 5 2 | 1 1 | 7 | | -0.038603 |
| 5 2 | 3 1 | 9 | | -0.030690 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.687057 |
| 6 1 1 1 | 2 1 3 3 | 6 11 | 1064 | 0.707400 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.019096
Printed all double excitations greater than 0.199086
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
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 0.1472154549 4.0059363040
2 0.5816234846 15.8267801041
3 1.1895281520 32.3687075720
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.943697402085292
@@ 6 2 -198.509289372385268
@@ 6 3 -197.901384704974788
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3523 %
Double Excitation Contribution (+/-): 0.1035 % / 3.5442 %
||T1||/||T2|| : 5.1395
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.977876 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.175243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.196318
Printed all double excitations greater than 0.038198
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.4572 %
Double Excitation Contribution (+/-): 1.0697 % / 62.4731 %
||T1||/||T2|| : 0.7575
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 | 19 | | 0.186547 |
| 5 2 | 1 1 | 7 | | -0.567484 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.765916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.120760
Printed all double excitations greater than 0.159427
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.3687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.4229 %
Double Excitation Contribution (+/-): 0.5113 % / 96.0658 %
||T1||/||T2|| : 0.1883
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 | 18 | | -0.058947 |
| 1 6 | 2 1 | 19 | | 0.148260 |
| 5 2 | 1 1 | 7 | | -0.038717 |
| 5 2 | 3 1 | 9 | | -0.061809 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 3 | 11 5 | (-) 155 | -0.656763 |
| 6 1 1 1 | 2 1 3 3 | 6 11 | (-) 1064 | -0.714197 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.037002
Printed all double excitations greater than 0.196547
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
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 0.1632982609 4.4435717182
2 0.6645340180 18.0828904833
3 1.1691073924 31.8130304379
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.927614596050347
@@ 7 2 -198.426378838992804
@@ 7 3 -197.921805464529797
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4436 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.6290 %
Double Excitation Contribution : 18.3710 %
||T1||/||T2|| : 2.1079
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.901073 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.406716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.180697
Printed all double excitations greater than 0.085723
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.0829 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.4003 %
Double Excitation Contribution : 81.5997 %
||T1||/||T2|| : 0.4749
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 | 20 | | 0.101215 |
| 5 3 | 1 1 | 8 | | -0.412990 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.873710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.085791
Printed all double excitations greater than 0.180665
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.8130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9117 %
Double Excitation Contribution : 99.0883 %
||T1||/||T2|| : 0.0959
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 | 19 | | -0.025699 |
| 1 7 | 2 1 | 20 | | 0.072552 |
| 5 3 | 1 1 | 8 | | -0.038603 |
| 5 3 | 3 1 | 10 | | -0.030690 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.687057 |
| 4 1 6 1 | 1 2 1 3 | 18 12 | 1398 | 0.707400 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.019096
Printed all double excitations greater than 0.199086
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
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 0.1472154549 4.0059363040
2 0.5816234846 15.8267801041
3 1.1895281520 32.3687075720
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.943697402085292
@@ 7 2 -198.509289372385268
@@ 7 3 -197.901384704974788
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3523 %
Double Excitation Contribution (+/-): 0.1035 % / 3.5442 %
||T1||/||T2|| : 5.1395
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.977876 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.175243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.196318
Printed all double excitations greater than 0.038198
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.4572 %
Double Excitation Contribution (+/-): 1.0697 % / 62.4731 %
||T1||/||T2|| : 0.7575
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 | 20 | | 0.186547 |
| 5 3 | 1 1 | 8 | | -0.567484 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.765916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.120760
Printed all double excitations greater than 0.159427
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.3687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.4229 %
Double Excitation Contribution (+/-): 0.5113 % / 96.0658 %
||T1||/||T2|| : 0.1883
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 | 19 | | -0.058947 |
| 1 7 | 2 1 | 20 | | 0.148260 |
| 5 3 | 1 1 | 8 | | -0.038717 |
| 5 3 | 3 1 | 10 | | -0.061809 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 1 2 3 | 12 5 | (-) 156 | -0.656763 |
| 4 1 6 1 | 1 2 1 3 | 18 12 | (-) 1398 | -0.714197 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.037002
Printed all double excitations greater than 0.196547
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1994
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 0.3185451011 8.6680531351
2 0.7920348327 21.5523641392
3 1.3995371253 38.0833424334
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.772367755820426
@@ 8 2 -198.298878024290474
@@ 8 3 -197.691375731623225
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6681 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0240 %
Double Excitation Contribution : 99.9760 %
||T1||/||T2|| : 0.0155
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 | 12 | | -0.008257 |
| 3 6 | 1 1 | 10 | | 0.008257 |
| 6 3 | 1 1 | 6 | | 0.006129 |
| 7 2 | 1 1 | 4 | | -0.006129 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.703637 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.703637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.003101
Printed all double excitations greater than 0.199976
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.5524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1054 %
Double Excitation Contribution : 99.8946 %
||T1||/||T2|| : 0.0325
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 | 12 | | -0.018314 |
| 3 6 | 1 1 | 10 | | -0.018314 |
| 6 3 | 1 1 | 6 | | -0.012818 |
| 7 2 | 1 1 | 4 | | -0.012818 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.686316 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.686316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.006495
Printed all double excitations greater than 0.199895
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.0833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9065 %
Double Excitation Contribution : 4.0935 %
||T1||/||T2|| : 4.8404
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 | 12 | | -0.682440 |
| 3 6 | 1 1 | 10 | | 0.682439 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.098801 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | -0.098801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.195864
Printed all double excitations greater than 0.040465
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3975
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 0.3205744507 8.7232745449
2 0.7032909714 19.1375208344
3 1.3558819042 36.8954234391
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.770338406288516
@@ 8 2 -198.387621885542472
@@ 8 3 -197.735030952731591
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0950 %
Double Excitation Contribution (+/-): 0.0339 % / 99.8711 %
||T1||/||T2|| : 0.0308
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 | 12 | | 0.016353 |
| 3 6 | 1 1 | 10 | | 0.016353 |
| 6 3 | 1 1 | 6 | | -0.012175 |
| 7 2 | 1 1 | 4 | | -0.012175 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.703274 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.703274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.006165
Printed all double excitations greater than 0.199905
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3616 %
Double Excitation Contribution (+/-): 0.0664 % / 99.5720 %
||T1||/||T2|| : 0.0602
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 | 12 | | 0.033536 |
| 3 6 | 1 1 | 10 | | -0.033536 |
| 6 3 | 1 1 | 6 | | 0.024001 |
| 7 2 | 1 1 | 4 | | -0.024001 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.685188 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.685188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.012027
Printed all double excitations greater than 0.199638
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.8954 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7418 %
Double Excitation Contribution (+/-): 0.2669 % / 0.9912 %
||T1||/||T2|| : 8.8589
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 | 12 | | 0.679512 |
| 3 6 | 1 1 | 10 | | 0.679512 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.045386 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.045386 |
| 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.027863 |
| 6 4 1 2 | 1 1 3 1 | 5 7 | (-) 611 | 0.027378 |
| 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.027863 |
| 7 1 1 2 | 1 2 3 1 | 5 8 | (-) 1163 | 0.027378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.198738
Printed all double excitations greater than 0.022434
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 35
Number of t2 amplitudes : 2582
Total number of amplitudes in ccsd : 2617
Iter. 1: Coupled cluster RSTAR energy : -199.0909128569523716
Iter. 1: Coupled cluster CC3 energy : -199.1034984577637488
Iter. 2: Coupled cluster CC3 energy : -199.1025889089011400
Iter. 3: Coupled cluster CC3 energy : -199.1044395329227257
Iter. 4: Coupled cluster CC3 energy : -199.1045979558183205
Iter. 5: Coupled cluster CC3 energy : -199.1045473716751246
Iter. 6: Coupled cluster CC3 energy : -199.1045830001450554
Iter. 7: Coupled cluster CC3 energy : -199.1045721611103829
Iter. 8: Coupled cluster CC3 energy : -199.1045759736469449
Iter. 9: Coupled cluster CC3 energy : -199.1045750022945811
Iter. 10: Coupled cluster CC3 energy : -199.1045748187214315
Iter. 11: Coupled cluster CC3 energy : -199.1045746825545564
Iter. 12: Coupled cluster CC3 energy : -199.1045747694301724
Iter. 13: Coupled cluster CC3 energy : -199.1045747386658320
Iter. 14: Coupled cluster CC3 energy : -199.1045747395532999
CC3 energy converged to within 0.10D-07 is -199.104574739553
Final 2-norm of the CC vector function: 3.39605930D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.6556329158
Total RSTAR energy: -199.0909128570
Total CC3 energy: -199.1045747396
+--------------------------------------------+
! 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: 2617
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.721364
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1964817350 5.3465399817
2 0.2029668175 5.5230080529
3 0.6159758114 16.7615544688
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.908093004540973
@@ 1 2 -198.901607922050715
@@ 1 3 -198.488598928125867
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0344 %
Double Excitation Contribution : 99.9656 %
||T1||/||T2|| : 0.0186
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 | 16 | | -0.006643 |
| 3 3 | 1 1 | 18 | | 0.006643 |
| 6 6 | 1 1 | 32 | | 0.010011 |
| 6 6 | 2 1 | 33 | | 0.004688 |
| 7 7 | 1 1 | 34 | | -0.010011 |
| 7 7 | 2 1 | 35 | | -0.004688 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.593980 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.593980 |
| 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.370440 |
| 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | 0.370440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.003712
Printed all double excitations greater than 0.199966
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5230 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0872 %
Double Excitation Contribution : 99.9128 %
||T1||/||T2|| : 0.0295
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 | 16 | | 0.007106 |
| 3 3 | 1 1 | 18 | | 0.007106 |
| 5 5 | 1 2 | 26 | | 0.022374 |
| 6 6 | 1 1 | 32 | | -0.010102 |
| 7 7 | 1 1 | 34 | | -0.010102 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.579429 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.579429 |
| 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | 0.391719 |
| 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | 0.391719 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.005907
Printed all double excitations greater than 0.199913
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.2418 %
Double Excitation Contribution : 88.7582 %
||T1||/||T2|| : 0.3559
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 12 | | -0.105621 |
| 5 5 | 1 2 | 26 | | -0.313792 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.222171 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.222171 |
| 5 5 1 1 | 1 1 3 3 | 13 13 | 1364 | -0.687505 |
| 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | 0.364212 |
| 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | 0.364212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.067058
Printed all double excitations greater than 0.188423
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.615976
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.198789 5.409320
2 0.205172 5.583022
3 0.619417 16.855185
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.619417
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.198716 5.407332
2 0.205102 5.581104
3 0.619307 16.852204
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.619307
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.198718 5.407395
2 0.205104 5.581165
3 0.619310 16.852283
Converged root to diff. -0.000003 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -198.485264717909359
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0347 %
Double Excitation Contribution : 99.9653 %
||T1||/||T2|| : 0.0186
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 | 16 | | -0.006679 |
| 3 3 | 1 1 | 18 | | 0.006679 |
| 6 6 | 1 1 | 32 | | 0.010045 |
| 6 6 | 2 1 | 33 | | 0.004682 |
| 7 7 | 1 1 | 34 | | -0.010045 |
| 7 7 | 2 1 | 35 | | -0.004682 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.593226 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.593226 |
| 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.371631 |
| 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | 0.371631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.003724
Printed all double excitations greater than 0.199965
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5812 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0874 %
Double Excitation Contribution : 99.9126 %
||T1||/||T2|| : 0.0296
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 | 16 | | 0.007141 |
| 3 3 | 1 1 | 18 | | 0.007141 |
| 5 5 | 1 2 | 26 | | 0.022364 |
| 6 6 | 1 1 | 32 | | -0.010134 |
| 7 7 | 1 1 | 34 | | -0.010134 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.578973 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.578973 |
| 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | 0.392395 |
| 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | 0.392395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.005913
Printed all double excitations greater than 0.199913
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.5246 %
Double Excitation Contribution : 88.4754 %
||T1||/||T2|| : 0.3609
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 12 | | -0.107301 |
| 5 5 | 1 2 | 26 | | -0.317646 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.217829 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.217829 |
| 5 5 1 1 | 1 1 3 3 | 13 13 | 1364 | -0.695590 |
| 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | 0.357129 |
| 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | 0.357129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.067896
Printed all double excitations greater than 0.188123
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= 0.205104
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.206877 5.629422
2 0.212940 5.794391
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= 0.212940
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.206735 5.625532
2 0.212802 5.790648
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= 0.212802
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.206737 5.625600
2 0.212805 5.790713
Converged root to diff. -0.000002 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -198.891769951074792
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0355 %
Double Excitation Contribution : 99.9645 %
||T1||/||T2|| : 0.0188
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 | 16 | | -0.006805 |
| 3 3 | 1 1 | 18 | | 0.006805 |
| 6 6 | 1 1 | 32 | | 0.010163 |
| 6 6 | 2 1 | 33 | | 0.004664 |
| 7 7 | 1 1 | 34 | | -0.010163 |
| 7 7 | 2 1 | 35 | | -0.004664 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.590846 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.590846 |
| 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.375360 |
| 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | 0.375360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.003767
Printed all double excitations greater than 0.199965
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0883 %
Double Excitation Contribution : 99.9117 %
||T1||/||T2|| : 0.0297
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 | 16 | | 0.007258 |
| 3 3 | 1 1 | 18 | | 0.007258 |
| 5 5 | 1 2 | 26 | | 0.022390 |
| 6 6 | 1 1 | 32 | | -0.010239 |
| 7 7 | 1 1 | 34 | | -0.010239 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.577482 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.577482 |
| 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | 0.394594 |
| 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | 0.394594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.005942
Printed all double excitations greater than 0.199912
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.206737
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.206846 5.628576
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.206846
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.206844 5.628522
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -198.897730348341781
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0355 %
Double Excitation Contribution : 99.9645 %
||T1||/||T2|| : 0.0188
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 | 16 | | -0.006805 |
| 3 3 | 1 1 | 18 | | 0.006805 |
| 6 6 | 1 1 | 32 | | 0.010163 |
| 6 6 | 2 1 | 33 | | 0.004664 |
| 7 7 | 1 1 | 34 | | -0.010163 |
| 7 7 | 2 1 | 35 | | -0.004664 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.590846 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.590846 |
| 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.375360 |
| 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | 0.375360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.003767
Printed all double excitations greater than 0.199965
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5199
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= 1.419993
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8545929289 23.2546565311
2 1.3311485773 36.2223953786
3 1.3577019597 36.9449496689
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.249981810663144
@@ 1 2 -197.773426162211251
@@ 1 3 -197.746872779821331
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.2547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3459 %
Double Excitation Contribution (+/-): 0.1239 % / 2.5302 %
||T1||/||T2|| : 6.0562
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | 0.979847 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.126564 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.197328
Printed all double excitations greater than 0.032583
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.2224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4574 %
Double Excitation Contribution (+/-): 0.2298 % / 8.3128 %
||T1||/||T2|| : 3.2720
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 | 16 | | 0.569340 |
| 3 3 | 1 1 | 18 | | 0.569340 |
| 6 6 | 1 1 | 32 | | 0.340889 |
| 7 7 | 1 1 | 34 | | 0.340889 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 17 5 | (-) 771 | 0.080248 |
| 5 3 7 1 | 1 1 1 3 | 18 5 | (-) 1064 | 0.080248 |
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | -0.240639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.191267
Printed all double excitations greater than 0.058456
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.9449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 50.2830 %
Double Excitation Contribution (+/-): 1.3548 % / 48.3621 %
||T1||/||T2|| : 1.0057
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 12 | | 0.201542 |
| 2 2 | 1 1 | 16 | | 0.358629 |
| 3 3 | 1 1 | 18 | | 0.358629 |
| 5 5 | 1 2 | 26 | | -0.329452 |
| 6 6 | 1 1 | 32 | | 0.195600 |
| 7 7 | 1 1 | 34 | | 0.195600 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.678041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.141821
Printed all double excitations greater than 0.141021
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= 1.357702
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.854758 23.259137
2 1.331557 36.233516
3 1.359143 36.984155
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= 1.359143
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.854756 23.259085
2 1.331550 36.233330
3 1.359113 36.983347
Converged root to diff. 0.000030 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -197.745461693784904
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.2591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3556 %
Double Excitation Contribution (+/-): 0.1239 % / 2.5206 %
||T1||/||T2|| : 6.0676
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | 0.979893 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.126247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.197338
Printed all double excitations greater than 0.032523
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.2333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1028 %
Double Excitation Contribution (+/-): 0.2205 % / 7.6767 %
||T1||/||T2|| : 3.4151
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 | 16 | | 0.571882 |
| 3 3 | 1 1 | 18 | | 0.571882 |
| 6 6 | 1 1 | 32 | | 0.342103 |
| 7 7 | 1 1 | 34 | | 0.342103 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 17 5 | (-) 771 | 0.079136 |
| 5 3 7 1 | 1 1 1 3 | 18 5 | (-) 1064 | 0.079136 |
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | -0.228525 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.191940
Printed all double excitations greater than 0.056204
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.9833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 48.1686 %
Double Excitation Contribution (+/-): 1.3907 % / 50.4407 %
||T1||/||T2|| : 0.9640
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 12 | | 0.204072 |
| 2 2 | 1 1 | 16 | | 0.344677 |
| 3 3 | 1 1 | 18 | | 0.344677 |
| 5 5 | 1 2 | 26 | | -0.334858 |
| 6 6 | 1 1 | 32 | | 0.187027 |
| 7 7 | 1 1 | 34 | | 0.187027 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.692151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.138807
Printed all double excitations greater than 0.143988
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= 1.331550
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.854825 23.260966
2 1.331716 36.237839
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= 1.331716
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.854825 23.260963
2 1.331716 36.237829
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -197.772858991743448
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.2610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3597 %
Double Excitation Contribution (+/-): 0.1238 % / 2.5165 %
||T1||/||T2|| : 6.0724
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | 0.979913 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.126107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.197342
Printed all double excitations greater than 0.032498
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.2378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3615 %
Double Excitation Contribution (+/-): 0.2167 % / 7.4218 %
||T1||/||T2|| : 3.4773
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 | 16 | | 0.572863 |
| 3 3 | 1 1 | 18 | | 0.572863 |
| 6 6 | 1 1 | 32 | | 0.342635 |
| 7 7 | 1 1 | 34 | | 0.342635 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 17 5 | (-) 771 | 0.078677 |
| 5 3 7 1 | 1 1 1 3 | 18 5 | (-) 1064 | 0.078677 |
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | -0.223496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.192210
Printed all double excitations greater than 0.055276
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.854825
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.855945 23.291440
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.855945
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.855944 23.291423
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -198.248630656153949
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.2914 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4237 %
Double Excitation Contribution (+/-): 0.1237 % / 2.4527 %
||T1||/||T2|| : 6.1494
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | 0.980216 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.123996 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.197407
Printed all double excitations greater than 0.032102
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
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= 1.183678
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0948554103 2.5811470137
2 0.6077113127 16.5366660184
3 1.0616565219 28.8891435173
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.009719329266744
@@ 2 2 -198.496863426862348
@@ 2 3 -198.042918217622514
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.5811 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.8235 %
Double Excitation Contribution : 16.1765 %
||T1||/||T2|| : 2.2764
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 | 17 | | 0.912858 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.378748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.183110
Printed all double excitations greater than 0.080440
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5367 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.1496 %
Double Excitation Contribution : 86.8504 %
||T1||/||T2|| : 0.3891
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 | 8 | | 0.086843 |
| 5 6 | 1 1 | 17 | | -0.349718 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.904605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.072525
Printed all double excitations greater than 0.186387
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.8891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6426 %
Double Excitation Contribution : 99.3574 %
||T1||/||T2|| : 0.0804
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | -0.016250 |
| 1 2 | 2 1 | 8 | | 0.050583 |
| 5 6 | 1 1 | 17 | | -0.042961 |
| 5 6 | 3 1 | 19 | | -0.033504 |
| 5 6 | 5 1 | 21 | | 0.017083 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.802428 |
| 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | -0.566476 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.016032
Printed all double excitations greater than 0.199356
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= 1.061657
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.095309 2.593501
2 0.611675 16.644521
3 1.064649 28.970570
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= 1.064649
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.095299 2.593216
2 0.611582 16.641981
3 1.064578 28.968628
Converged root to diff. 0.000071 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -198.039997218784578
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.5932 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.9950 %
Double Excitation Contribution : 16.0050 %
||T1||/||T2|| : 2.2909
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 | 17 | | 0.913795 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.376536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.183298
Printed all double excitations greater than 0.080013
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.1034 %
Double Excitation Contribution : 86.8966 %
||T1||/||T2|| : 0.3883
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 | 8 | | 0.087192 |
| 5 6 | 1 1 | 17 | | -0.348892 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.904506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.072397
Printed all double excitations greater than 0.186437
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.9686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6486 %
Double Excitation Contribution : 99.3514 %
||T1||/||T2|| : 0.0808
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | -0.016271 |
| 1 2 | 2 1 | 8 | | 0.050906 |
| 5 6 | 1 1 | 17 | | -0.043224 |
| 5 6 | 3 1 | 19 | | -0.033600 |
| 5 6 | 5 1 | 21 | | 0.017122 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.801691 |
| 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | -0.567291 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.016107
Printed all double excitations greater than 0.199350
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.611582
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.096825 2.634742
2 0.624040 16.980986
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.624040
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.096785 2.633653
2 0.623740 16.972819
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.623740
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.096786 2.633678
2 0.623747 16.973023
Converged root to diff. -0.000007 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.480827620373930
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.5242 %
Double Excitation Contribution : 15.4758 %
||T1||/||T2|| : 2.3370
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 | 17 | | 0.916679 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.369624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.183874
Printed all double excitations greater than 0.078679
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.9355 %
Double Excitation Contribution : 87.0645 %
||T1||/||T2|| : 0.3855
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 | 8 | | 0.088308 |
| 5 6 | 1 1 | 17 | | -0.345950 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.904386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.071932
Printed all double excitations greater than 0.186617
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.096786
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.098292 2.674673
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.098292
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.098289 2.674570
Converged root to diff. 0.000004 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -199.006286108296308
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.0035 %
Double Excitation Contribution : 14.9965 %
||T1||/||T2|| : 2.3808
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 | 17 | | 0.919284 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.363249 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.184395
Printed all double excitations greater than 0.077451
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
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= 1.137911
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0641033839 1.7443418096
2 0.5333754175 14.5138834150
3 1.0104620456 27.4960709514
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.040471355612453
@@ 2 2 -198.571199322005725
@@ 2 3 -198.094112693988990
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7887 %
Double Excitation Contribution (+/-): 0.1208 % / 3.0904 %
||T1||/||T2|| : 5.4900
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 | 17 | | 0.979687 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.159244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.196763
Printed all double excitations greater than 0.035840
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5139 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.1490 %
Double Excitation Contribution (+/-): 1.3060 % / 72.5450 %
||T1||/||T2|| : 0.5950
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 | 8 | | 0.158937 |
| 5 6 | 1 1 | 17 | | -0.481743 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.832812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.102272
Printed all double excitations greater than 0.171873
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.4961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7701 %
Double Excitation Contribution (+/-): 0.4228 % / 97.8071 %
||T1||/||T2|| : 0.1342
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 | 8 | | 0.068511 |
| 5 6 | 1 1 | 17 | | -0.070277 |
| 5 6 | 3 1 | 19 | | -0.069742 |
| 5 6 | 5 1 | 21 | | 0.037958 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | -0.897709 |
| 2 5 5 1 | 1 4 2 2 | 16 10 | (-) 1327 | 0.387262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.026609
Printed all double excitations greater than 0.198222
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= 1.010462
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.064430 1.753240
2 0.537651 14.630216
3 1.013978 27.591734
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= 1.013978
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.064422 1.753019
2 0.537536 14.627104
3 1.013884 27.589193
Converged root to diff. 0.000093 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -198.090690532959172
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8260 %
Double Excitation Contribution (+/-): 0.1209 % / 3.0532 %
||T1||/||T2|| : 5.5232
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 | 17 | | 0.979877 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.158131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.196800
Printed all double excitations greater than 0.035632
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.1331 %
Double Excitation Contribution (+/-): 1.3121 % / 72.5548 %
||T1||/||T2|| : 0.5948
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 | 8 | | 0.159811 |
| 5 6 | 1 1 | 17 | | -0.481115 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.832530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.102241
Printed all double excitations greater than 0.171892
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.5892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7877 %
Double Excitation Contribution (+/-): 0.4250 % / 97.7873 %
||T1||/||T2|| : 0.1349
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 | 8 | | 0.069438 |
| 5 6 | 1 1 | 17 | | -0.070699 |
| 5 6 | 3 1 | 19 | | -0.069918 |
| 5 6 | 5 1 | 21 | | 0.038014 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | -0.895911 |
| 2 5 5 1 | 1 4 2 2 | 16 10 | (-) 1327 | 0.390887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.026741
Printed all double excitations greater than 0.198204
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.537536
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.065536 1.783334
2 0.551001 14.993501
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.551001
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.065510 1.782611
2 0.550666 14.984377
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.550666
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.065510 1.782622
2 0.550674 14.984596
Converged root to diff. -0.000008 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.553900941687260
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9402 %
Double Excitation Contribution (+/-): 0.1210 % / 2.9389 %
||T1||/||T2|| : 5.6286
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 | 17 | | 0.980457 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.154674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.196916
Printed all double excitations greater than 0.034985
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.0155 %
Double Excitation Contribution (+/-): 1.3307 % / 72.6538 %
||T1||/||T2|| : 0.5930
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 | 8 | | 0.162608 |
| 5 6 | 1 1 | 17 | | -0.478410 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.832093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.102011
Printed all double excitations greater than 0.172028
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.065510
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.066491 1.809322
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.066491
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.066491 1.809319
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 -199.038083503763318
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.8093 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0302 %
Double Excitation Contribution (+/-): 0.1210 % / 2.8488 %
||T1||/||T2|| : 5.7160
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 | 17 | | 0.980916 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.151889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.197008
Printed all double excitations greater than 0.034466
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
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= 1.183678
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0948554103 2.5811470137
2 0.6077113127 16.5366660184
3 1.0616565219 28.8891435173
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.009719329266744
@@ 3 2 -198.496863426862348
@@ 3 3 -198.042918217622514
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.5811 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.8235 %
Double Excitation Contribution : 16.1765 %
||T1||/||T2|| : 2.2764
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 | 18 | | 0.912858 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.378748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.183110
Printed all double excitations greater than 0.080440
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5367 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.1496 %
Double Excitation Contribution : 86.8504 %
||T1||/||T2|| : 0.3891
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 | 9 | | 0.086843 |
| 5 7 | 1 1 | 18 | | -0.349718 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.904605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.072525
Printed all double excitations greater than 0.186387
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.8891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6426 %
Double Excitation Contribution : 99.3574 %
||T1||/||T2|| : 0.0804
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | -0.016250 |
| 1 3 | 2 1 | 9 | | 0.050583 |
| 5 7 | 1 1 | 18 | | -0.042961 |
| 5 7 | 3 1 | 20 | | -0.033504 |
| 5 7 | 5 1 | 22 | | 0.017083 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.802428 |
| 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | -0.566476 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.016032
Printed all double excitations greater than 0.199356
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= 1.061657
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.095309 2.593501
2 0.611675 16.644521
3 1.064649 28.970570
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= 1.064649
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.095299 2.593216
2 0.611582 16.641981
3 1.064578 28.968628
Converged root to diff. 0.000071 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -198.039997218784578
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.5932 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.9950 %
Double Excitation Contribution : 16.0050 %
||T1||/||T2|| : 2.2909
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 | 18 | | 0.913795 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.376536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.183298
Printed all double excitations greater than 0.080013
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.1034 %
Double Excitation Contribution : 86.8966 %
||T1||/||T2|| : 0.3883
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 | 9 | | 0.087192 |
| 5 7 | 1 1 | 18 | | -0.348892 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.904506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.072397
Printed all double excitations greater than 0.186437
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.9686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6486 %
Double Excitation Contribution : 99.3514 %
||T1||/||T2|| : 0.0808
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | -0.016271 |
| 1 3 | 2 1 | 9 | | 0.050906 |
| 5 7 | 1 1 | 18 | | -0.043224 |
| 5 7 | 3 1 | 20 | | -0.033600 |
| 5 7 | 5 1 | 22 | | 0.017122 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.801691 |
| 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | -0.567291 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.016107
Printed all double excitations greater than 0.199350
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.611582
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.096825 2.634742
2 0.624040 16.980986
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.624040
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.096785 2.633653
2 0.623740 16.972819
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.623740
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.096786 2.633678
2 0.623747 16.973023
Converged root to diff. -0.000007 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.480827620373930
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.5242 %
Double Excitation Contribution : 15.4758 %
||T1||/||T2|| : 2.3370
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 | 18 | | 0.916679 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.369624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.183874
Printed all double excitations greater than 0.078679
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.9355 %
Double Excitation Contribution : 87.0645 %
||T1||/||T2|| : 0.3855
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 | 9 | | 0.088308 |
| 5 7 | 1 1 | 18 | | -0.345950 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.904386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.071932
Printed all double excitations greater than 0.186617
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.096786
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.098292 2.674673
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.098292
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.098289 2.674570
Converged root to diff. 0.000004 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -199.006286108296308
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.0035 %
Double Excitation Contribution : 14.9965 %
||T1||/||T2|| : 2.3808
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 | 18 | | 0.919284 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.363249 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.184395
Printed all double excitations greater than 0.077451
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
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= 1.137911
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0641033839 1.7443418096
2 0.5333754175 14.5138834150
3 1.0104620456 27.4960709514
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.040471355612453
@@ 3 2 -198.571199322005725
@@ 3 3 -198.094112693988990
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7887 %
Double Excitation Contribution (+/-): 0.1208 % / 3.0904 %
||T1||/||T2|| : 5.4900
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 | 18 | | 0.979687 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.159244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.196763
Printed all double excitations greater than 0.035840
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5139 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.1490 %
Double Excitation Contribution (+/-): 1.3060 % / 72.5450 %
||T1||/||T2|| : 0.5950
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 | 9 | | 0.158937 |
| 5 7 | 1 1 | 18 | | -0.481743 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.832812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.102272
Printed all double excitations greater than 0.171873
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.4961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7701 %
Double Excitation Contribution (+/-): 0.4228 % / 97.8071 %
||T1||/||T2|| : 0.1342
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 | 9 | | 0.068511 |
| 5 7 | 1 1 | 18 | | -0.070277 |
| 5 7 | 3 1 | 20 | | -0.069742 |
| 5 7 | 5 1 | 22 | | 0.037958 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | -0.897709 |
| 7 5 1 1 | 2 6 3 2 | 6 12 | (-) 1363 | 0.387262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.026609
Printed all double excitations greater than 0.198222
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= 1.010462
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.064430 1.753240
2 0.537651 14.630216
3 1.013978 27.591734
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= 1.013978
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.064422 1.753019
2 0.537536 14.627104
3 1.013884 27.589193
Converged root to diff. 0.000093 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -198.090690532959172
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8260 %
Double Excitation Contribution (+/-): 0.1209 % / 3.0532 %
||T1||/||T2|| : 5.5232
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 | 18 | | 0.979877 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.158131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.196800
Printed all double excitations greater than 0.035632
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.1331 %
Double Excitation Contribution (+/-): 1.3121 % / 72.5548 %
||T1||/||T2|| : 0.5948
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 | 9 | | 0.159811 |
| 5 7 | 1 1 | 18 | | -0.481115 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.832530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.102241
Printed all double excitations greater than 0.171892
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.5892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7877 %
Double Excitation Contribution (+/-): 0.4250 % / 97.7873 %
||T1||/||T2|| : 0.1349
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 | 9 | | 0.069438 |
| 5 7 | 1 1 | 18 | | -0.070699 |
| 5 7 | 3 1 | 20 | | -0.069918 |
| 5 7 | 5 1 | 22 | | 0.038014 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | -0.895911 |
| 7 5 1 1 | 2 6 3 2 | 6 12 | (-) 1363 | 0.390887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.026741
Printed all double excitations greater than 0.198204
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.537536
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.065536 1.783334
2 0.551001 14.993501
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.551001
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.065510 1.782611
2 0.550666 14.984377
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.550666
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.065510 1.782622
2 0.550674 14.984596
Converged root to diff. -0.000008 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.553900941687260
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9402 %
Double Excitation Contribution (+/-): 0.1210 % / 2.9389 %
||T1||/||T2|| : 5.6286
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 | 18 | | 0.980457 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.154674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.196916
Printed all double excitations greater than 0.034985
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.0155 %
Double Excitation Contribution (+/-): 1.3307 % / 72.6538 %
||T1||/||T2|| : 0.5930
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 | 9 | | 0.162608 |
| 5 7 | 1 1 | 18 | | -0.478410 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.832093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.102011
Printed all double excitations greater than 0.172028
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.065510
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.066491 1.809322
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.066491
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.066491 1.809319
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 -199.038083503763318
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.8093 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0302 %
Double Excitation Contribution (+/-): 0.1210 % / 2.8488 %
||T1||/||T2|| : 5.7160
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 | 18 | | 0.980916 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.151889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.197008
Printed all double excitations greater than 0.034466
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1994
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= 1.473233
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1761030048 4.7920065246
2 0.5591716373 15.2158342620
3 1.4657911233 39.8862054288
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.928471734736974
@@ 4 2 -198.545403102250788
@@ 4 3 -197.638783616211754
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0163 %
Double Excitation Contribution : 99.9837 %
||T1||/||T2|| : 0.0128
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.004465 |
| 3 2 | 1 1 | 4 | | -0.004465 |
| 6 7 | 1 1 | 12 | | 0.006873 |
| 6 7 | 2 1 | 13 | | 0.003379 |
| 7 6 | 1 1 | 10 | | 0.006873 |
| 7 6 | 2 1 | 11 | | 0.003379 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.855646 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | -0.506938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.002551
Printed all double excitations greater than 0.199984
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2158 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0311 %
Double Excitation Contribution : 99.9689 %
||T1||/||T2|| : 0.0176
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.009917 |
| 2 3 | 2 1 | 7 | | 0.004029 |
| 3 2 | 1 1 | 4 | | 0.009917 |
| 3 2 | 2 1 | 5 | | 0.004029 |
| 6 7 | 1 1 | 12 | | 0.005916 |
| 7 6 | 1 1 | 10 | | 0.005916 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.502127 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.850890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.003526
Printed all double excitations greater than 0.199969
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.8862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8520 %
Double Excitation Contribution : 8.1480 %
||T1||/||T2|| : 3.3575
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.649803 |
| 3 2 | 1 1 | 4 | | 0.649803 |
| 6 7 | 1 1 | 12 | | -0.192379 |
| 7 6 | 1 1 | 10 | | 0.192379 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 17 5 | 109 | 0.085737 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | 396 | -0.085737 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | -0.156235 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | 0.156235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.191679
Printed all double excitations greater than 0.057089
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= 1.465791
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.176349 4.798691
2 0.559890 15.235387
3 1.465808 39.886674
Converged root to diff. -0.000017 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -197.638766385701217
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0163 %
Double Excitation Contribution : 99.9837 %
||T1||/||T2|| : 0.0128
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.004468 |
| 3 2 | 1 1 | 4 | | -0.004468 |
| 6 7 | 1 1 | 12 | | 0.006877 |
| 6 7 | 2 1 | 13 | | 0.003378 |
| 7 6 | 1 1 | 10 | | 0.006877 |
| 7 6 | 2 1 | 11 | | 0.003378 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.855474 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | -0.507228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.002552
Printed all double excitations greater than 0.199984
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0312 %
Double Excitation Contribution : 99.9688 %
||T1||/||T2|| : 0.0177
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.009940 |
| 2 3 | 2 1 | 7 | | 0.004030 |
| 3 2 | 1 1 | 4 | | 0.009940 |
| 3 2 | 2 1 | 5 | | 0.004030 |
| 6 7 | 1 1 | 12 | | 0.005933 |
| 7 6 | 1 1 | 10 | | 0.005933 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.502387 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.850689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.003534
Printed all double excitations greater than 0.199969
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.8867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8597 %
Double Excitation Contribution : 8.1403 %
||T1||/||T2|| : 3.3593
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.649842 |
| 3 2 | 1 1 | 4 | | 0.649842 |
| 6 7 | 1 1 | 12 | | -0.192350 |
| 7 6 | 1 1 | 10 | | 0.192350 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 17 5 | 109 | 0.085728 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | 396 | -0.085728 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | -0.156129 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | 0.156129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.191687
Printed all double excitations greater than 0.057062
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.559890
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.199975 5.441589
2 0.622964 16.951722
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.622964
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.198639 5.405243
2 0.619703 16.862966
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.619703
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.198709 5.407148
2 0.619874 16.867638
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.619874
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.198705 5.407048
2 0.619865 16.867391
Converged root to diff. 0.000009 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.484709524328338
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0175 %
Double Excitation Contribution : 99.9825 %
||T1||/||T2|| : 0.0132
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.004745 |
| 3 2 | 1 1 | 4 | | -0.004745 |
| 6 7 | 1 1 | 12 | | 0.007133 |
| 6 7 | 2 1 | 13 | | 0.003326 |
| 7 6 | 1 1 | 10 | | 0.007133 |
| 7 6 | 2 1 | 11 | | 0.003326 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.842791 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | -0.527889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.002645
Printed all double excitations greater than 0.199983
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0434 %
Double Excitation Contribution : 99.9566 %
||T1||/||T2|| : 0.0208
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.011755 |
| 3 2 | 1 1 | 4 | | 0.011755 |
| 6 7 | 1 1 | 12 | | 0.007456 |
| 7 6 | 1 1 | 10 | | 0.007456 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.520320 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.835600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.004167
Printed all double excitations greater than 0.199957
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.198705
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.206993 5.632561
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.206993
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.206842 5.628466
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.206842
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.206845 5.628540
Converged root to diff. -0.000003 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -198.897729685472854
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0179 %
Double Excitation Contribution : 99.9821 %
||T1||/||T2|| : 0.0134
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.004831 |
| 3 2 | 1 1 | 4 | | -0.004831 |
| 6 7 | 1 1 | 12 | | 0.007220 |
| 6 7 | 2 1 | 13 | | 0.003313 |
| 7 6 | 1 1 | 10 | | 0.007220 |
| 7 6 | 2 1 | 11 | | 0.003313 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.839309 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | -0.533367 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.002676
Printed all double excitations greater than 0.199982
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3975
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= 1.419993
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1654243378 4.5014252145
2 0.4762806839 12.9602566818
3 1.4115760529 38.4109383173
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.939150401717313
@@ 4 2 -198.628294055638946
@@ 4 3 -197.692998686643278
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0632 %
Double Excitation Contribution (+/-): 0.0384 % / 99.8984 %
||T1||/||T2|| : 0.0252
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.007565 |
| 3 2 | 1 1 | 4 | | -0.007565 |
| 6 7 | 1 1 | 12 | | -0.014172 |
| 6 7 | 2 1 | 13 | | -0.007105 |
| 7 6 | 1 1 | 10 | | 0.014172 |
| 7 6 | 2 1 | 11 | | 0.007105 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.895028 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | -0.432015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.005029
Printed all double excitations greater than 0.199937
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1087 %
Double Excitation Contribution (+/-): 0.0617 % / 99.8296 %
||T1||/||T2|| : 0.0330
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.019296 |
| 2 3 | 2 1 | 7 | | -0.008103 |
| 3 2 | 1 1 | 4 | | 0.019296 |
| 3 2 | 2 1 | 5 | | 0.008103 |
| 6 7 | 1 1 | 12 | | -0.009417 |
| 7 6 | 1 1 | 10 | | 0.009417 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.426660 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | 0.891003 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.006594
Printed all double excitations greater than 0.199891
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.4109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4731 %
Double Excitation Contribution (+/-): 0.2460 % / 2.2810 %
||T1||/||T2|| : 6.2107
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.632804 |
| 3 2 | 1 1 | 4 | | 0.632804 |
| 6 7 | 1 1 | 12 | | 0.294596 |
| 7 6 | 1 1 | 10 | | 0.294596 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 17 5 | (-) 109 | -0.070492 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | (-) 396 | 0.070492 |
| 8 6 2 1 | 1 1 1 3 | 7 5 | (-) 1083 | -0.034536 |
| 7 5 1 2 | 1 2 3 1 | 5 8 | (-) 1150 | 0.034536 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | -0.060426 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | -0.060426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9970
Printed all single excitations greater than 0.197457
Printed all double excitations greater than 0.031793
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= 1.411576
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.165734 4.509862
2 0.477065 12.981589
3 1.411590 38.411315
Converged root to diff. -0.000014 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -197.692984835915269
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0633 %
Double Excitation Contribution (+/-): 0.0384 % / 99.8983 %
||T1||/||T2|| : 0.0252
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.007574 |
| 3 2 | 1 1 | 4 | | -0.007574 |
| 6 7 | 1 1 | 12 | | -0.014183 |
| 6 7 | 2 1 | 13 | | -0.007103 |
| 7 6 | 1 1 | 10 | | 0.014183 |
| 7 6 | 2 1 | 11 | | 0.007103 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.894741 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | -0.432604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.005032
Printed all double excitations greater than 0.199937
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1092 %
Double Excitation Contribution (+/-): 0.0617 % / 99.8291 %
||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 | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.019337 |
| 2 3 | 2 1 | 7 | | -0.008105 |
| 3 2 | 1 1 | 4 | | 0.019337 |
| 3 2 | 2 1 | 5 | | 0.008105 |
| 6 7 | 1 1 | 12 | | -0.009458 |
| 7 6 | 1 1 | 10 | | 0.009458 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.427217 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | 0.890685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.006608
Printed all double excitations greater than 0.199891
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.4113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4744 %
Double Excitation Contribution (+/-): 0.2456 % / 2.2800 %
||T1||/||T2|| : 6.2124
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.632827 |
| 3 2 | 1 1 | 4 | | 0.632827 |
| 6 7 | 1 1 | 12 | | 0.294559 |
| 7 6 | 1 1 | 10 | | 0.294559 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 17 5 | (-) 109 | -0.070483 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | (-) 396 | 0.070483 |
| 8 6 2 1 | 1 1 1 3 | 7 5 | (-) 1083 | -0.034535 |
| 7 5 1 2 | 1 2 3 1 | 5 8 | (-) 1150 | 0.034535 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | -0.060400 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | -0.060400 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9970
Printed all single excitations greater than 0.197458
Printed all double excitations greater than 0.031785
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.477065
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.191948 5.223165
2 0.540086 14.696495
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.540086
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.190553 5.185201
2 0.536924 14.610441
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.536924
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.190624 5.187131
2 0.537085 14.614827
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.537085
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.190620 5.187033
2 0.537077 14.614603
Converged root to diff. 0.000008 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.567497960924044
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0684 %
Double Excitation Contribution (+/-): 0.0372 % / 99.8944 %
||T1||/||T2|| : 0.0262
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.008189 |
| 3 2 | 1 1 | 4 | | -0.008189 |
| 6 7 | 1 1 | 12 | | -0.014745 |
| 6 7 | 2 1 | 13 | | -0.006950 |
| 7 6 | 1 1 | 10 | | 0.014745 |
| 7 6 | 2 1 | 11 | | 0.006950 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.875455 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | -0.470163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.005230
Printed all double excitations greater than 0.199932
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1522 %
Double Excitation Contribution (+/-): 0.0625 % / 99.7853 %
||T1||/||T2|| : 0.0390
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.022678 |
| 2 3 | 2 1 | 7 | | -0.008214 |
| 3 2 | 1 1 | 4 | | 0.022678 |
| 3 2 | 2 1 | 5 | | 0.008214 |
| 6 7 | 1 1 | 12 | | -0.012617 |
| 7 6 | 1 1 | 10 | | 0.012617 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.462000 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | 0.868853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.007802
Printed all double excitations greater than 0.199848
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.190620
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.197827 5.383148
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.197827
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.197689 5.379379
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.197689
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.197691 5.379452
Converged root to diff. -0.000003 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -198.906883521138496
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0698 %
Double Excitation Contribution (+/-): 0.0370 % / 99.8933 %
||T1||/||T2|| : 0.0264
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.008347 |
| 3 2 | 1 1 | 4 | | -0.008347 |
| 6 7 | 1 1 | 12 | | -0.014896 |
| 6 7 | 2 1 | 13 | | -0.006917 |
| 7 6 | 1 1 | 10 | | 0.014896 |
| 7 6 | 2 1 | 11 | | 0.006917 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.871155 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | -0.478033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.005283
Printed all double excitations greater than 0.199930
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2523
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= 0.829513
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4963964760 13.5076352295
2 0.5849894439 15.9183725160
3 0.6552065803 17.8290779927
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.608178263530704
@@ 5 2 -198.519585295681367
@@ 5 3 -198.449368159282102
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5076 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7457 %
Double Excitation Contribution : 10.2543 %
||T1||/||T2|| : 2.9584
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.925482 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.122944 |
| 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | 0.080192 |
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.179805 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.179805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.189468
Printed all double excitations greater than 0.064045
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9184 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0405 %
Double Excitation Contribution : 99.9595 %
||T1||/||T2|| : 0.0201
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 | 33 | | 0.010563 |
| 3 7 | 1 1 | 35 | | -0.010563 |
| 6 2 | 1 1 | 19 | | 0.008208 |
| 7 3 | 1 1 | 21 | | -0.008208 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.696179 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | -0.696179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.004023
Printed all double excitations greater than 0.199960
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.3488 %
Double Excitation Contribution : 92.6512 %
||T1||/||T2|| : 0.2816
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 | | -0.145681 |
| 5 1 | 1 3 | 13 | | -0.225733 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.656247 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.656247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.054217
Printed all double excitations greater than 0.192511
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= 0.655207
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.499089 13.580913
2 0.595241 16.197320
3 0.663955 18.067133
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= 0.663955
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.498964 13.577497
2 0.594752 16.184039
3 0.663538 18.055786
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= 0.663538
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.498970 13.577653
2 0.594776 16.184677
3 0.663558 18.056331
Converged root to diff. -0.000020 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -198.441016763333238
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1144 %
Double Excitation Contribution : 9.8856 %
||T1||/||T2|| : 3.0192
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.927020 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.124314 |
| 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | 0.081304 |
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.173773 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.173773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.189857
Printed all double excitations greater than 0.062883
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1847 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0426 %
Double Excitation Contribution : 99.9574 %
||T1||/||T2|| : 0.0207
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 | 33 | | 0.010903 |
| 3 7 | 1 1 | 35 | | -0.010903 |
| 6 2 | 1 1 | 19 | | 0.008416 |
| 7 3 | 1 1 | 21 | | -0.008416 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.695751 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | -0.695751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.004130
Printed all double excitations greater than 0.199957
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.9283 %
Double Excitation Contribution : 93.0717 %
||T1||/||T2|| : 0.2728
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 | | -0.147973 |
| 5 1 | 1 3 | 13 | | -0.214924 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.657524 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.657524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.052643
Printed all double excitations greater than 0.192947
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.594776
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.499942 13.604123
2 0.598543 16.287177
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.598543
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.499893 13.602774
2 0.598340 16.281672
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.598340
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.499895 13.602847
2 0.598351 16.281970
Converged root to diff. -0.000011 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.506223325557784
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6028 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2462 %
Double Excitation Contribution : 9.7538 %
||T1||/||T2|| : 3.0418
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.927560 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.124804 |
| 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | 0.081710 |
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.171557 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.171557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.189996
Printed all double excitations greater than 0.062462
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0434 %
Double Excitation Contribution : 99.9566 %
||T1||/||T2|| : 0.0208
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 | 33 | | 0.011024 |
| 3 7 | 1 1 | 35 | | -0.011024 |
| 6 2 | 1 1 | 19 | | 0.008487 |
| 7 3 | 1 1 | 21 | | -0.008487 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.695594 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | -0.695594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.004168
Printed all double excitations greater than 0.199957
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.499895
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.501208 13.638572
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.501208
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.501192 13.638133
Converged root to diff. 0.000016 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -198.603382565509804
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4115 %
Double Excitation Contribution : 9.5885 %
||T1||/||T2|| : 3.0707
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.928228 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.125432 |
| 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | 0.082245 |
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.168727 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.168727 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.190170
Printed all double excitations greater than 0.061931
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5010
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= 0.992368
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1394028459 3.7933444002
2 0.2134217493 5.8075012182
3 0.9839795267 26.7754449547
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.965171893636040
@@ 5 2 -198.891152990280773
@@ 5 3 -198.120595212893221
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5320 %
Double Excitation Contribution (+/-): 0.0875 % / 0.3804 %
||T1||/||T2|| : 14.5838
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.993007 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 2 2 | 7 7 | (-) 223 | 0.014393 |
| 3 1 7 1 | 2 2 1 3 | 36 12 | (-) 432 | 0.014116 |
| 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | -0.017753 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.017753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.199531
Printed all double excitations greater than 0.013682
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9888 %
Double Excitation Contribution (+/-): 0.0370 % / 98.9743 %
||T1||/||T2|| : 0.0999
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | -0.094856 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | -0.699961 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.699961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.019888
Printed all double excitations greater than 0.199009
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.7754 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3793 %
Double Excitation Contribution (+/-): 0.1018 % / 5.5189 %
||T1||/||T2|| : 4.0977
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 | | -0.963032 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | -0.214592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.194298
Printed all double excitations greater than 0.047416
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= 0.983980
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.139413 3.793633
2 0.213611 5.812650
3 0.984006 26.776156
Converged root to diff. -0.000026 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -198.120569074577929
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5323 %
Double Excitation Contribution (+/-): 0.0875 % / 0.3801 %
||T1||/||T2|| : 14.5888
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.993009 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 2 2 | 7 7 | (-) 223 | 0.014393 |
| 3 1 7 1 | 2 2 1 3 | 36 12 | (-) 432 | 0.014117 |
| 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | -0.017709 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.017709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.199532
Printed all double excitations greater than 0.013677
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9846 %
Double Excitation Contribution (+/-): 0.0370 % / 98.9784 %
||T1||/||T2|| : 0.0997
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | -0.094637 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | -0.699976 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.699976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.019846
Printed all double excitations greater than 0.199013
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.7762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3813 %
Double Excitation Contribution (+/-): 0.1018 % / 5.5169 %
||T1||/||T2|| : 4.0985
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 | | -0.963042 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | -0.214552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.194300
Printed all double excitations greater than 0.047408
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= 0.213611
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.140288 3.817427
2 0.228565 6.219567
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= 0.228565
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.140275 3.817072
2 0.228314 6.212739
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= 0.228314
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.140275 3.817078
2 0.228318 6.212854
Converged root to diff. -0.000004 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.876256539747715
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5530 %
Double Excitation Contribution (+/-): 0.0873 % / 0.3597 %
||T1||/||T2|| : 14.9236
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.993097 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 2 2 | 7 7 | (-) 223 | 0.014353 |
| 3 1 7 1 | 2 2 1 3 | 36 12 | (-) 432 | 0.014034 |
| 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | -0.014794 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.014794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.199552
Printed all double excitations greater than 0.013372
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2129 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7368 %
Double Excitation Contribution (+/-): 0.0362 % / 99.2270 %
||T1||/||T2|| : 0.0862
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | -0.080250 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | -0.700863 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.700863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.017167
Printed all double excitations greater than 0.199262
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.140275
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.140358 3.819334
Converged root to diff. -0.000083 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -198.964216802511260
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5533 %
Double Excitation Contribution (+/-): 0.0872 % / 0.3594 %
||T1||/||T2|| : 14.9289
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.993098 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 2 2 | 7 7 | (-) 223 | 0.014351 |
| 3 1 7 1 | 2 2 1 3 | 36 12 | (-) 432 | 0.014027 |
| 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | -0.014772 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.014772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.199553
Printed all double excitations greater than 0.013367
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
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= 1.169107
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1441735729 3.9231624846
2 0.5546713505 15.0933752274
3 1.0525771748 28.6420819132
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.960401166671915
@@ 6 2 -198.549903389103235
@@ 6 3 -198.051997564788138
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.1168 %
Double Excitation Contribution : 28.8832 %
||T1||/||T2|| : 1.5691
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.840962 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.519549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.168662
Printed all double excitations greater than 0.107486
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.1635 %
Double Excitation Contribution : 74.8365 %
||T1||/||T2|| : 0.5799
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | -0.491228 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.839825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.100326
Printed all double excitations greater than 0.173016
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.6421 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6700 %
Double Excitation Contribution : 99.3300 %
||T1||/||T2|| : 0.0821
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 | 18 | | -0.020726 |
| 1 6 | 2 1 | 19 | | 0.059061 |
| 5 2 | 1 1 | 7 | | -0.038343 |
| 5 2 | 3 1 | 9 | | -0.026542 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.681120 |
| 6 1 1 1 | 2 1 3 3 | 6 11 | 1064 | 0.715591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.016371
Printed all double excitations greater than 0.199329
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= 1.052577
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144929 3.943709
2 0.558198 15.189354
3 1.055268 28.715297
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= 1.055268
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144912 3.943247
2 0.558118 15.187172
3 1.055207 28.713649
Converged root to diff. 0.000061 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -198.049367527932475
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.4923 %
Double Excitation Contribution : 28.5077 %
||T1||/||T2|| : 1.5836
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.843188 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.515958 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.169106
Printed all double excitations greater than 0.106785
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.9913 %
Double Excitation Contribution : 75.0087 %
||T1||/||T2|| : 0.5772
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | -0.489362 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.840556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.099983
Printed all double excitations greater than 0.173215
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.7136 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6766 %
Double Excitation Contribution : 99.3234 %
||T1||/||T2|| : 0.0825
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 | 18 | | -0.020833 |
| 1 6 | 2 1 | 19 | | 0.059374 |
| 5 2 | 1 1 | 7 | | -0.038614 |
| 5 2 | 3 1 | 9 | | -0.026607 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.681419 |
| 6 1 1 1 | 2 1 3 3 | 6 11 | 1064 | 0.715214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.016451
Printed all double excitations greater than 0.199322
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.558118
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147737 4.020138
2 0.570754 15.530996
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.570754
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147671 4.018335
2 0.570475 15.523404
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.570475
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147673 4.018374
2 0.570481 15.523577
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 -198.534093781403101
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0184 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.7937 %
Double Excitation Contribution : 27.2063 %
||T1||/||T2|| : 1.6357
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.850858 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.503309 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.170638
Printed all double excitations greater than 0.104319
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5236 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.3515 %
Double Excitation Contribution : 75.6485 %
||T1||/||T2|| : 0.5674
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | -0.482394 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.843386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.098694
Printed all double excitations greater than 0.173952
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.147673
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.149678 4.072945
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.149678
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.149668 4.072662
Converged root to diff. 0.000010 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -198.954907173984225
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.6503 %
Double Excitation Contribution : 26.3497 %
||T1||/||T2|| : 1.6719
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.855867 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.494806 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.171639
Printed all double excitations greater than 0.102664
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
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= 1.189528
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1359988824 3.7007178412
2 0.4603483900 12.5267169101
3 1.0691526933 29.0931247158
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.968575857151166
@@ 6 2 -198.644226349575604
@@ 6 3 -198.035422046277944
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2609 %
Double Excitation Contribution (+/-): 0.0916 % / 6.6475 %
||T1||/||T2|| : 3.7201
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.962129 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.247909 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.193143
Printed all double excitations greater than 0.051919
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 47.1512 %
Double Excitation Contribution (+/-): 0.9083 % / 51.9405 %
||T1||/||T2|| : 0.9446
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 | 19 | | 0.155253 |
| 5 2 | 1 1 | 7 | | -0.665244 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.701655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.137333
Printed all double excitations greater than 0.145394
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.0931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2671 %
Double Excitation Contribution (+/-): 0.4875 % / 97.2454 %
||T1||/||T2|| : 0.1523
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 | 18 | | -0.047559 |
| 1 6 | 2 1 | 19 | | 0.114326 |
| 5 2 | 1 1 | 7 | | -0.038929 |
| 5 2 | 3 1 | 9 | | -0.055160 |
| 5 2 | 5 1 | 11 | | 0.031740 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 3 | 11 5 | (-) 155 | -0.639292 |
| 6 1 1 1 | 2 1 3 3 | 6 11 | (-) 1064 | -0.739143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.030114
Printed all double excitations greater than 0.197720
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= 1.069153
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136563 3.716062
2 0.464442 12.638117
3 1.072004 29.170722
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= 1.072004
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136555 3.715840
2 0.464351 12.635646
3 1.071941 29.168991
Converged root to diff. 0.000064 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -198.032634026990735
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7158 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4011 %
Double Excitation Contribution (+/-): 0.0917 % / 6.5072 %
||T1||/||T2|| : 3.7622
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.962857 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.245099 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.193288
Printed all double excitations greater than 0.051377
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6356 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 46.9003 %
Double Excitation Contribution (+/-): 0.9147 % / 52.1850 %
||T1||/||T2|| : 0.9398
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 | 19 | | 0.156290 |
| 5 2 | 1 1 | 7 | | -0.663028 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.703094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.136968
Printed all double excitations greater than 0.145739
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.1690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2924 %
Double Excitation Contribution (+/-): 0.4889 % / 97.2187 %
||T1||/||T2|| : 0.1532
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 | 18 | | -0.047745 |
| 1 6 | 2 1 | 19 | | 0.115226 |
| 5 2 | 1 1 | 7 | | -0.039264 |
| 5 2 | 3 1 | 9 | | -0.055235 |
| 5 2 | 5 1 | 11 | | 0.031780 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 3 | 11 5 | (-) 155 | -0.640466 |
| 6 1 1 1 | 2 1 3 3 | 6 11 | (-) 1064 | -0.737894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.030281
Printed all double excitations greater than 0.197694
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= 0.464351
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.139014 3.782774
2 0.481123 13.092019
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= 0.481123
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.138955 3.781168
2 0.480730 13.081325
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= 0.480730
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.138956 3.781193
2 0.480739 13.081569
Converged root to diff. -0.000009 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.623835908426656
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7812 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9309 %
Double Excitation Contribution (+/-): 0.0925 % / 5.9767 %
||T1||/||T2|| : 3.9341
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.965597 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.234165 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.193836
Printed all double excitations greater than 0.049271
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 45.8050 %
Double Excitation Contribution (+/-): 0.9394 % / 53.2557 %
||T1||/||T2|| : 0.9193
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 | 19 | | 0.160468 |
| 5 2 | 1 1 | 7 | | -0.653370 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.709495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.135359
Printed all double excitations greater than 0.147235
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.138956
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.140118 3.812816
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.140118
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.140119 3.812826
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 -198.964455969706677
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1503 %
Double Excitation Contribution (+/-): 0.0928 % / 5.7569 %
||T1||/||T2|| : 4.0118
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.966728 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.229484 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.194062
Printed all double excitations greater than 0.048372
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
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= 1.169107
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1441735729 3.9231624846
2 0.5546713505 15.0933752274
3 1.0525771748 28.6420819132
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.960401166671915
@@ 7 2 -198.549903389103235
@@ 7 3 -198.051997564788138
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.1168 %
Double Excitation Contribution : 28.8832 %
||T1||/||T2|| : 1.5691
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.840962 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.519549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.168662
Printed all double excitations greater than 0.107486
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.1635 %
Double Excitation Contribution : 74.8365 %
||T1||/||T2|| : 0.5799
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | -0.491228 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.839825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.100326
Printed all double excitations greater than 0.173016
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.6421 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6700 %
Double Excitation Contribution : 99.3300 %
||T1||/||T2|| : 0.0821
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 | 19 | | -0.020726 |
| 1 7 | 2 1 | 20 | | 0.059061 |
| 5 3 | 1 1 | 8 | | -0.038343 |
| 5 3 | 3 1 | 10 | | -0.026542 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.681120 |
| 4 1 6 1 | 1 2 1 3 | 18 12 | 1398 | 0.715591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.016371
Printed all double excitations greater than 0.199329
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= 1.052577
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144929 3.943709
2 0.558198 15.189354
3 1.055268 28.715297
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= 1.055268
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144912 3.943247
2 0.558118 15.187172
3 1.055207 28.713649
Converged root to diff. 0.000061 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -198.049367527932475
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.4923 %
Double Excitation Contribution : 28.5077 %
||T1||/||T2|| : 1.5836
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.843188 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.515958 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.169106
Printed all double excitations greater than 0.106785
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.9913 %
Double Excitation Contribution : 75.0087 %
||T1||/||T2|| : 0.5772
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | -0.489362 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.840556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.099983
Printed all double excitations greater than 0.173215
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.7136 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6766 %
Double Excitation Contribution : 99.3234 %
||T1||/||T2|| : 0.0825
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 | 19 | | -0.020833 |
| 1 7 | 2 1 | 20 | | 0.059374 |
| 5 3 | 1 1 | 8 | | -0.038614 |
| 5 3 | 3 1 | 10 | | -0.026607 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.681419 |
| 4 1 6 1 | 1 2 1 3 | 18 12 | 1398 | 0.715214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.016451
Printed all double excitations greater than 0.199322
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.558118
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147737 4.020138
2 0.570754 15.530996
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.570754
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147671 4.018335
2 0.570475 15.523404
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.570475
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147673 4.018374
2 0.570481 15.523577
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 -198.534093781403101
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0184 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.7937 %
Double Excitation Contribution : 27.2063 %
||T1||/||T2|| : 1.6357
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.850858 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.503309 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.170638
Printed all double excitations greater than 0.104319
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5236 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.3515 %
Double Excitation Contribution : 75.6485 %
||T1||/||T2|| : 0.5674
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | -0.482394 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.843386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.098694
Printed all double excitations greater than 0.173952
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.147673
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.149678 4.072945
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.149678
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.149668 4.072662
Converged root to diff. 0.000010 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -198.954907173984253
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.6503 %
Double Excitation Contribution : 26.3497 %
||T1||/||T2|| : 1.6719
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.855867 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.494806 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.171639
Printed all double excitations greater than 0.102664
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
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= 1.189528
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1359988824 3.7007178412
2 0.4603483900 12.5267169101
3 1.0691526933 29.0931247158
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.968575857151166
@@ 7 2 -198.644226349575632
@@ 7 3 -198.035422046277944
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2609 %
Double Excitation Contribution (+/-): 0.0916 % / 6.6475 %
||T1||/||T2|| : 3.7201
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.962129 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.247909 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.193143
Printed all double excitations greater than 0.051919
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 47.1512 %
Double Excitation Contribution (+/-): 0.9083 % / 51.9405 %
||T1||/||T2|| : 0.9446
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 | 20 | | 0.155253 |
| 5 3 | 1 1 | 8 | | -0.665244 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.701655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.137333
Printed all double excitations greater than 0.145394
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.0931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2671 %
Double Excitation Contribution (+/-): 0.4875 % / 97.2454 %
||T1||/||T2|| : 0.1523
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 | 19 | | -0.047559 |
| 1 7 | 2 1 | 20 | | 0.114326 |
| 5 3 | 1 1 | 8 | | -0.038929 |
| 5 3 | 3 1 | 10 | | -0.055160 |
| 5 3 | 5 1 | 12 | | 0.031740 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 1 2 3 | 12 5 | (-) 156 | -0.639292 |
| 4 1 6 1 | 1 2 1 3 | 18 12 | (-) 1398 | -0.739143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.030114
Printed all double excitations greater than 0.197720
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= 1.069153
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136563 3.716062
2 0.464442 12.638117
3 1.072004 29.170722
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= 1.072004
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136555 3.715840
2 0.464351 12.635646
3 1.071941 29.168991
Converged root to diff. 0.000064 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -198.032634026990763
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7158 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4011 %
Double Excitation Contribution (+/-): 0.0917 % / 6.5072 %
||T1||/||T2|| : 3.7622
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.962857 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.245099 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.193288
Printed all double excitations greater than 0.051377
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6356 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 46.9003 %
Double Excitation Contribution (+/-): 0.9147 % / 52.1850 %
||T1||/||T2|| : 0.9398
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 | 20 | | 0.156290 |
| 5 3 | 1 1 | 8 | | -0.663028 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.703094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.136968
Printed all double excitations greater than 0.145739
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.1690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2924 %
Double Excitation Contribution (+/-): 0.4889 % / 97.2187 %
||T1||/||T2|| : 0.1532
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 | 19 | | -0.047745 |
| 1 7 | 2 1 | 20 | | 0.115226 |
| 5 3 | 1 1 | 8 | | -0.039264 |
| 5 3 | 3 1 | 10 | | -0.055235 |
| 5 3 | 5 1 | 12 | | 0.031780 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 1 2 3 | 12 5 | (-) 156 | -0.640466 |
| 4 1 6 1 | 1 2 1 3 | 18 12 | (-) 1398 | -0.737894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.030281
Printed all double excitations greater than 0.197694
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= 0.464351
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.139014 3.782774
2 0.481123 13.092019
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= 0.481123
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.138955 3.781168
2 0.480730 13.081325
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= 0.480730
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.138956 3.781193
2 0.480739 13.081569
Converged root to diff. -0.000009 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.623835908426685
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7812 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9309 %
Double Excitation Contribution (+/-): 0.0925 % / 5.9767 %
||T1||/||T2|| : 3.9341
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.965597 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.234165 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.193836
Printed all double excitations greater than 0.049271
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 45.8050 %
Double Excitation Contribution (+/-): 0.9394 % / 53.2557 %
||T1||/||T2|| : 0.9193
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 | 20 | | 0.160468 |
| 5 3 | 1 1 | 8 | | -0.653370 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.709495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.135359
Printed all double excitations greater than 0.147235
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.138956
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.140118 3.812816
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.140118
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.140119 3.812826
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 -198.964455969706705
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1503 %
Double Excitation Contribution (+/-): 0.0928 % / 5.7569 %
||T1||/||T2|| : 4.0118
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.966728 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.229484 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.194062
Printed all double excitations greater than 0.048372
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1994
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= 1.399537
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1990395622 5.4161419987
2 0.5412293849 14.7276007393
3 1.3952618882 37.9670073136
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.905535177400282
@@ 8 2 -198.563345354613745
@@ 8 3 -197.709312851341679
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4161 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0173 %
Double Excitation Contribution : 99.9827 %
||T1||/||T2|| : 0.0132
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 | 12 | | -0.006691 |
| 3 6 | 1 1 | 10 | | 0.006691 |
| 6 3 | 1 1 | 6 | | 0.005302 |
| 6 3 | 2 1 | 7 | | 0.002659 |
| 7 2 | 1 1 | 4 | | -0.005302 |
| 7 2 | 2 1 | 5 | | -0.002659 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.703565 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.703565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.002633
Printed all double excitations greater than 0.199983
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0317 %
Double Excitation Contribution : 99.9683 %
||T1||/||T2|| : 0.0178
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 | 12 | | -0.009063 |
| 2 7 | 2 1 | 13 | | -0.003579 |
| 3 6 | 1 1 | 10 | | -0.009063 |
| 3 6 | 2 1 | 11 | | -0.003579 |
| 6 3 | 1 1 | 6 | | -0.007339 |
| 7 2 | 1 1 | 4 | | -0.007339 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.697989 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.697989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.003562
Printed all double excitations greater than 0.199968
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.9670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1877 %
Double Excitation Contribution : 5.8123 %
||T1||/||T2|| : 4.0255
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 | 12 | | -0.675551 |
| 3 6 | 1 1 | 10 | | 0.675551 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.124494 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | -0.124495 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | -0.052905 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | 0.052905 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.194101
Printed all double excitations greater than 0.048218
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= 1.395262
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.199158 5.419351
2 0.541636 14.738653
3 1.395265 37.967095
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -197.709309641965149
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0173 %
Double Excitation Contribution : 99.9827 %
||T1||/||T2|| : 0.0132
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 | 12 | | -0.006693 |
| 3 6 | 1 1 | 10 | | 0.006693 |
| 6 3 | 1 1 | 6 | | 0.005302 |
| 6 3 | 2 1 | 7 | | 0.002659 |
| 7 2 | 1 1 | 4 | | -0.005302 |
| 7 2 | 2 1 | 5 | | -0.002659 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.703565 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.703565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.002634
Printed all double excitations greater than 0.199983
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7387 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0318 %
Double Excitation Contribution : 99.9682 %
||T1||/||T2|| : 0.0178
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 | 12 | | -0.009068 |
| 2 7 | 2 1 | 13 | | -0.003580 |
| 3 6 | 1 1 | 10 | | -0.009068 |
| 3 6 | 2 1 | 11 | | -0.003580 |
| 6 3 | 1 1 | 6 | | -0.007346 |
| 7 2 | 1 1 | 4 | | -0.007346 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.697974 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.697974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.003564
Printed all double excitations greater than 0.199968
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.9671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1901 %
Double Excitation Contribution : 5.8099 %
||T1||/||T2|| : 4.0264
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 | 12 | | -0.675565 |
| 3 6 | 1 1 | 10 | | 0.675564 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.124465 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | -0.124465 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | -0.052880 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | 0.052880 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.194103
Printed all double excitations greater than 0.048207
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= 0.541636
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.218682 5.950627
2 0.601349 16.363549
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= 0.601349
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.217529 5.919278
2 0.598190 16.277565
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= 0.598190
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.217591 5.920956
2 0.598360 16.282192
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= 0.598360
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.217588 5.920866
2 0.598350 16.281942
Converged root to diff. 0.000009 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.506224356883223
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0186 %
Double Excitation Contribution : 99.9814 %
||T1||/||T2|| : 0.0136
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 | 12 | | -0.007031 |
| 3 6 | 1 1 | 10 | | 0.007031 |
| 6 3 | 1 1 | 6 | | 0.005448 |
| 7 2 | 1 1 | 4 | | -0.005448 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.703567 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.703567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.002726
Printed all double excitations greater than 0.199981
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2819 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0434 %
Double Excitation Contribution : 99.9566 %
||T1||/||T2|| : 0.0208
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 | 12 | | -0.011025 |
| 3 6 | 1 1 | 10 | | -0.011025 |
| 6 3 | 1 1 | 6 | | -0.008485 |
| 7 2 | 1 1 | 4 | | -0.008485 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.695595 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.695595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.004167
Printed all double excitations greater than 0.199957
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.217588
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.224503 6.109029
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.224503
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.224385 6.105837
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.224385
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.224387 6.105891
Converged root to diff. -0.000002 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -198.880187364547226
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0190 %
Double Excitation Contribution : 99.9810 %
||T1||/||T2|| : 0.0138
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 | 12 | | -0.007134 |
| 3 6 | 1 1 | 10 | | 0.007134 |
| 6 3 | 1 1 | 6 | | 0.005504 |
| 7 2 | 1 1 | 4 | | -0.005504 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.703568 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.703568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.002757
Printed all double excitations greater than 0.199981
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3975
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= 1.355882
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2025979963 5.5129719184
2 0.4478910379 12.1877351175
3 1.3510303183 36.7634050703
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.901976743219763
@@ 8 2 -198.656683701617169
@@ 8 3 -197.753544421264564
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0694 %
Double Excitation Contribution (+/-): 0.0370 % / 99.8935 %
||T1||/||T2|| : 0.0264
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 | 12 | | 0.013371 |
| 3 6 | 1 1 | 10 | | 0.013371 |
| 6 3 | 1 1 | 6 | | -0.010584 |
| 6 3 | 2 1 | 7 | | -0.005348 |
| 7 2 | 1 1 | 4 | | -0.010584 |
| 7 2 | 2 1 | 5 | | -0.005348 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.703255 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.703255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.005270
Printed all double excitations greater than 0.199931
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1877 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1061 %
Double Excitation Contribution (+/-): 0.0636 % / 99.8303 %
||T1||/||T2|| : 0.0326
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 | 12 | | 0.016247 |
| 2 7 | 2 1 | 13 | | 0.006875 |
| 3 6 | 1 1 | 10 | | -0.016247 |
| 3 6 | 2 1 | 11 | | -0.006875 |
| 6 3 | 1 1 | 6 | | 0.013469 |
| 7 2 | 1 1 | 4 | | -0.013469 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.697772 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.697772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.006514
Printed all double excitations greater than 0.199894
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.7634 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1822 %
Double Excitation Contribution (+/-): 0.3907 % / 1.4271 %
||T1||/||T2|| : 7.3492
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 | 12 | | 0.675854 |
| 3 6 | 1 1 | 10 | | 0.675854 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.056049 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.056049 |
| 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.034796 |
| 6 4 1 2 | 1 1 3 1 | 5 7 | (-) 611 | 0.035958 |
| 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.034796 |
| 7 1 1 2 | 1 2 3 1 | 5 8 | (-) 1163 | 0.035958 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.198174
Printed all double excitations greater than 0.026965
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= 1.351030
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202728 5.516511
2 0.448360 12.200498
3 1.351034 36.763515
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -197.753540369851152
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5165 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0695 %
Double Excitation Contribution (+/-): 0.0370 % / 99.8935 %
||T1||/||T2|| : 0.0264
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 | 12 | | 0.013376 |
| 3 6 | 1 1 | 10 | | 0.013376 |
| 6 3 | 1 1 | 6 | | -0.010586 |
| 6 3 | 2 1 | 7 | | -0.005348 |
| 7 2 | 1 1 | 4 | | -0.010586 |
| 7 2 | 2 1 | 5 | | -0.005348 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.703255 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.703255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.005271
Printed all double excitations greater than 0.199931
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1063 %
Double Excitation Contribution (+/-): 0.0636 % / 99.8301 %
||T1||/||T2|| : 0.0326
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 | 12 | | 0.016267 |
| 2 7 | 2 1 | 13 | | 0.006877 |
| 3 6 | 1 1 | 10 | | -0.016267 |
| 3 6 | 2 1 | 11 | | -0.006877 |
| 6 3 | 1 1 | 6 | | 0.013482 |
| 7 2 | 1 1 | 4 | | -0.013482 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.697755 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.697755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.006520
Printed all double excitations greater than 0.199894
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.7635 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1829 %
Double Excitation Contribution (+/-): 0.3905 % / 1.4266 %
||T1||/||T2|| : 7.3508
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 | 12 | | 0.675863 |
| 3 6 | 1 1 | 10 | | 0.675863 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.056035 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.056035 |
| 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.034786 |
| 6 4 1 2 | 1 1 3 1 | 5 7 | (-) 611 | 0.035956 |
| 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.034786 |
| 7 1 1 2 | 1 2 3 1 | 5 8 | (-) 1163 | 0.035956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.198175
Printed all double excitations greater than 0.026960
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= 0.448360
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222676 6.059334
2 0.511835 13.927741
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= 0.511835
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.221499 6.027288
2 0.508499 13.836950
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= 0.508499
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.221561 6.028989
2 0.508677 13.841799
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= 0.508677
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.221558 6.028898
2 0.508667 13.841539
Converged root to diff. 0.000010 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.595907514895174
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0743 %
Double Excitation Contribution (+/-): 0.0361 % / 99.8896 %
||T1||/||T2|| : 0.0273
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 | 12 | | 0.014033 |
| 3 6 | 1 1 | 10 | | 0.014033 |
| 6 3 | 1 1 | 6 | | -0.010880 |
| 7 2 | 1 1 | 4 | | -0.010880 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.703249 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.703249 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.005453
Printed all double excitations greater than 0.199926
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1482 %
Double Excitation Contribution (+/-): 0.0640 % / 99.7878 %
||T1||/||T2|| : 0.0385
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 | 12 | | 0.020100 |
| 3 6 | 1 1 | 10 | | -0.020100 |
| 6 3 | 1 1 | 6 | | 0.015747 |
| 7 2 | 1 1 | 4 | | -0.015747 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.695161 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.695161 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.007700
Printed all double excitations greater than 0.199852
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.221558
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226664 6.167832
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.226664
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226577 6.165487
Converged root to diff. 0.000086 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -198.877997261212954
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0756 %
Double Excitation Contribution (+/-): 0.0359 % / 99.8885 %
||T1||/||T2|| : 0.0275
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.014182 |
| 3 6 | 1 1 | 10 | | 0.014182 |
| 6 3 | 1 1 | 6 | | -0.010965 |
| 7 2 | 1 1 | 4 | | -0.010965 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.703247 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.703247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.005498
Printed all double excitations greater than 0.199924
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -198.6556329158
Total MP2 energy: -199.0811782463
Total CC2 energy: -199.0896964104
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.9460550 | 25.74347 | 207635.081 | 86.18 |
| ^1Ag | 2 | 1.3083330 | 35.60155 | 287145.893 | 32.83 |
| ^1Ag | 3 | 1.3486019 | 36.69733 | 295983.909 | 0.67 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8644665 | 23.52333 | 189728.473 | 98.73 |
| ^3Ag | 2 | 1.3480169 | 36.68140 | 295855.501 | 99.12 |
| ^3Ag | 3 | 1.4157538 | 38.52462 | 310722.035 | 98.13 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.1122306 | 3.05395 | 24631.773 | 94.36 |
| ^1B3u | 2 | 1.4107232 | 38.38773 | 309617.954 | 35.52 |
| ^1B3u | 3 | 1.4586249 | 39.69120 | 320131.165 | 75.85 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.0699944 | 1.90465 | 15362.005 | 98.61 |
| ^3B3u | 2 | 1.3876073 | 37.75871 | 304544.592 | 73.83 |
| ^3B3u | 3 | 1.4308196 | 38.93458 | 314028.597 | 89.85 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.1122306 | 3.05395 | 24631.773 | 94.36 |
| ^1B2u | 2 | 1.4107232 | 38.38773 | 309617.954 | 35.52 |
| ^1B2u | 3 | 1.4586249 | 39.69120 | 320131.165 | 75.85 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.0699944 | 1.90465 | 15362.005 | 98.61 |
| ^3B2u | 2 | 1.3876073 | 37.75871 | 304544.592 | 73.83 |
| ^3B2u | 3 | 1.4308196 | 38.93458 | 314028.597 | 89.85 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.3486019 | 36.69733 | 295983.907 | 0.34 |
| ^1B1g | 2 | 1.4521517 | 39.51506 | 318710.456 | 92.97 |
| ^1B1g | 3 | 1.4567380 | 39.63986 | 319717.041 | 89.11 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.3485792 | 36.69671 | 295978.912 | 1.42 |
| ^3B1g | 2 | 1.4157542 | 38.52463 | 310722.131 | 98.13 |
| ^3B1g | 3 | 1.4503765 | 39.46675 | 318320.841 | 96.13 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.5238909 | 14.25580 | 114980.756 | 97.09 |
| ^1B1u | 2 | 1.0858622 | 29.54781 | 238319.197 | 86.92 |
| ^1B1u | 3 | 1.3795101 | 37.53838 | 302767.458 | 91.59 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1428606 | 3.88744 | 31354.287 | 99.62 |
| ^3B1u | 2 | 1.0084743 | 27.44198 | 221334.514 | 98.66 |
| ^3B1u | 3 | 1.2845918 | 34.95552 | 281935.299 | 98.58 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.1911967 | 5.20273 | 41962.831 | 92.93 |
| ^1B2g | 2 | 1.3385994 | 36.42514 | 293788.617 | 19.64 |
| ^1B2g | 3 | 1.5278330 | 41.57445 | 335320.578 | 88.66 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1598874 | 4.35076 | 35091.227 | 98.40 |
| ^3B2g | 2 | 1.3144165 | 35.76709 | 288481.083 | 48.33 |
| ^3B2g | 3 | 1.4944137 | 40.66507 | 327985.896 | 98.46 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.1911967 | 5.20273 | 41962.831 | 92.93 |
| ^1B3g | 2 | 1.3385994 | 36.42514 | 293788.617 | 19.64 |
| ^1B3g | 3 | 1.5278330 | 41.57445 | 335320.578 | 88.66 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1598874 | 4.35076 | 35091.227 | 98.40 |
| ^3B3g | 2 | 1.3144165 | 35.76709 | 288481.083 | 48.33 |
| ^3B3g | 3 | 1.4944137 | 40.66507 | 327985.896 | 98.46 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 1.3732243 | 37.36733 | 301387.896 | 92.36 |
| ^1Au | 2 | 1.3795123 | 37.53844 | 302767.945 | 91.59 |
| ^1Au | 3 | 1.4395112 | 39.17109 | 315936.198 | 2.15 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 1.3395360 | 36.45063 | 293994.178 | 97.79 |
| ^3Au | 2 | 1.3734270 | 37.37285 | 301432.391 | 96.85 |
| ^3Au | 3 | 1.4387600 | 39.15065 | 315771.325 | 3.95 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.1436413630
2 ^1Ag -197.7813634426
3 ^1Ag -197.7410944771
1 ^3Ag -198.2252298737
2 ^3Ag -197.7416795472
3 ^3Ag -197.6739426337
1 ^1B3u -198.9774657936
2 ^1B3u -197.6789732004
3 ^1B3u -197.6310714866
1 ^3B3u -199.0197019631
2 ^3B3u -197.7020891387
3 ^3B3u -197.6588768291
1 ^1B2u -198.9774657936
2 ^1B2u -197.6789732004
3 ^1B2u -197.6310714866
1 ^3B2u -199.0197019631
2 ^3B2u -197.7020891387
3 ^3B2u -197.6588768291
1 ^1B1g -197.7410944870
2 ^1B1g -197.6375447112
3 ^1B1g -197.6329583725
1 ^3B1g -197.7411172465
2 ^3B1g -197.6739421971
3 ^3B1g -197.6393199276
1 ^1B1u -198.5658055323
2 ^1B1u -198.0038342400
3 ^1B1u -197.7101863553
1 ^3B1u -198.9468357651
2 ^3B1u -198.0812221540
3 ^3B1u -197.8051046566
1 ^1B2g -198.8984996826
2 ^1B2g -197.7510969638
3 ^1B2g -197.5618634280
1 ^3B2g -198.9298090122
2 ^3B2g -197.7752798698
3 ^3B2g -197.5952826985
1 ^1B3g -198.8984996826
2 ^1B3g -197.7510969638
3 ^1B3g -197.5618634280
1 ^3B3g -198.9298090122
2 ^3B3g -197.7752798698
3 ^3B3g -197.5952826985
1 ^1Au -197.7164721005
2 ^1Au -197.7101841350
3 ^1Au -197.6501851619
1 ^3Au -197.7501603613
2 ^3Au -197.7162693666
3 ^3Au -197.6509363767
Total SCF energy: -198.6556329158
Total RSTAR energy: -199.0896964104
Total CCSD energy: -199.0909128570
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.3040742 | 8.27428 | 66736.563 | 0.04 |
| ^1Ag | 2 | 0.3080072 | 8.38130 | 67599.763 | 0.11 |
| ^1Ag | 3 | 0.7213643 | 19.62932 | 158321.168 | 22.30 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8561370 | 23.29667 | 187900.358 | 97.95 |
| ^3Ag | 2 | 1.3417501 | 36.51088 | 294480.114 | 98.71 |
| ^3Ag | 3 | 1.4199932 | 38.63998 | 311652.483 | 98.60 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.1025325 | 2.79005 | 22503.282 | 88.77 |
| ^1B3u | 2 | 0.7264466 | 19.76762 | 159436.606 | 10.52 |
| ^1B3u | 3 | 1.1836778 | 32.20951 | 259787.239 | 0.82 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.0666057 | 1.81243 | 14618.257 | 97.77 |
| ^3B3u | 2 | 0.6572424 | 17.88448 | 144248.035 | 22.46 |
| ^3B3u | 3 | 1.1379105 | 30.96412 | 249742.493 | 2.33 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.1025325 | 2.79005 | 22503.282 | 88.77 |
| ^1B2u | 2 | 0.7264466 | 19.76762 | 159436.606 | 10.52 |
| ^1B2u | 3 | 1.1836778 | 32.20951 | 259787.239 | 0.82 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.0666057 | 1.81243 | 14618.257 | 97.77 |
| ^3B2u | 2 | 0.6572424 | 17.88448 | 144248.035 | 22.46 |
| ^3B2u | 3 | 1.1379105 | 30.96412 | 249742.493 | 2.33 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.3040732 | 8.27425 | 66736.352 | 0.02 |
| ^1B1g | 2 | 0.8103024 | 22.04945 | 177840.822 | 0.10 |
| ^1B1g | 3 | 1.4732326 | 40.08870 | 323337.175 | 95.32 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.2978521 | 8.10497 | 65370.986 | 0.09 |
| ^3B1g | 2 | 0.7258347 | 19.75097 | 159302.306 | 0.36 |
| ^3B1g | 3 | 1.4199932 | 38.63998 | 311652.483 | 98.60 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.5254756 | 14.29892 | 115328.555 | 93.61 |
| ^1B1u | 2 | 0.7920348 | 21.55236 | 173831.551 | 0.11 |
| ^1B1u | 3 | 0.8295125 | 22.57218 | 182056.949 | 6.50 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1335736 | 3.63472 | 29316.007 | 99.60 |
| ^3B1u | 2 | 0.3220428 | 8.76323 | 70680.222 | 0.27 |
| ^3B1u | 3 | 0.9923680 | 27.00371 | 217799.593 | 96.78 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.1632983 | 4.44357 | 35839.825 | 81.63 |
| ^1B2g | 2 | 0.6645340 | 18.08289 | 145848.357 | 18.40 |
| ^1B2g | 3 | 1.1691074 | 31.81303 | 256589.412 | 0.91 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1472155 | 4.00594 | 32310.057 | 96.35 |
| ^3B2g | 2 | 0.5816235 | 15.82678 | 127651.599 | 36.46 |
| ^3B2g | 3 | 1.1895282 | 32.36871 | 261071.250 | 3.42 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.1632983 | 4.44357 | 35839.825 | 81.63 |
| ^1B3g | 2 | 0.6645340 | 18.08289 | 145848.357 | 18.40 |
| ^1B3g | 3 | 1.1691074 | 31.81303 | 256589.412 | 0.91 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1472155 | 4.00594 | 32310.057 | 96.35 |
| ^3B3g | 2 | 0.5816235 | 15.82678 | 127651.599 | 36.46 |
| ^3B3g | 3 | 1.1895282 | 32.36871 | 261071.250 | 3.42 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.3185451 | 8.66805 | 69912.568 | 0.02 |
| ^1Au | 2 | 0.7920348 | 21.55236 | 173831.551 | 0.11 |
| ^1Au | 3 | 1.3995371 | 38.08334 | 307162.892 | 95.91 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.3205745 | 8.72327 | 70357.959 | 0.10 |
| ^3Au | 2 | 0.7032910 | 19.13752 | 154354.525 | 0.36 |
| ^3Au | 3 | 1.3558819 | 36.89542 | 297581.678 | 98.74 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.7868386979
2 ^1Ag -198.7829056712
3 ^1Ag -198.3695485305
1 ^3Ag -198.2347758223
2 ^3Ag -197.7491627214
3 ^3Ag -197.6709196505
1 ^1B3u -198.9883803594
2 ^1B3u -198.3644662227
3 ^1B3u -197.9072350900
1 ^3B3u -199.0243071777
2 ^3B3u -198.4336704452
3 ^3B3u -197.9530023216
1 ^1B2u -198.9883803594
2 ^1B2u -198.3644662227
3 ^1B2u -197.9072350900
1 ^3B2u -199.0243071777
2 ^3B2u -198.4336704452
3 ^3B2u -197.9530023216
1 ^1B1g -198.7868396625
2 ^1B1g -198.2806104444
3 ^1B1g -197.6176802742
1 ^3B1g -198.7930607273
2 ^3B1g -198.3650781378
3 ^3B1g -197.6709196504
1 ^1B1u -198.5654372907
2 ^1B1u -198.2988780242
3 ^1B1u -198.2614003549
1 ^3B1u -198.9573392985
2 ^3B1u -198.7688700672
3 ^3B1u -198.0985448852
1 ^1B2g -198.9276145961
2 ^1B2g -198.4263788390
3 ^1B2g -197.9218054645
1 ^3B2g -198.9436974021
2 ^3B2g -198.5092893724
3 ^3B2g -197.9013847050
1 ^1B3g -198.9276145961
2 ^1B3g -198.4263788390
3 ^1B3g -197.9218054645
1 ^3B3g -198.9436974021
2 ^3B3g -198.5092893724
3 ^3B3g -197.9013847050
1 ^1Au -198.7723677558
2 ^1Au -198.2988780243
3 ^1Au -197.6913757316
1 ^3Au -198.7703384063
2 ^3Au -198.3876218855
3 ^3Au -197.7350309527
Total SCF energy: -198.6556329158
Total RSTAR energy: -199.0909128570
Total CC3 energy: -199.1045747396
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.2068444 | 5.62852 | 45397.096 | 0.04 |
| ^1Ag | 2 | 0.2128048 | 5.79071 | 46705.252 | 0.09 |
| ^1Ag | 3 | 0.6193100 | 16.85228 | 135922.837 | 11.52 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8559441 | 23.29142 | 187858.010 | 97.42 |
| ^3Ag | 2 | 1.3317157 | 36.23783 | 292277.820 | 92.36 |
| ^3Ag | 3 | 1.3591130 | 36.98335 | 298290.832 | 48.17 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.0982886 | 2.67457 | 21571.861 | 85.00 |
| ^1B3u | 2 | 0.6237471 | 16.97302 | 136896.668 | 12.94 |
| ^1B3u | 3 | 1.0645775 | 28.96863 | 233647.757 | 0.65 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.0664912 | 1.80932 | 14593.139 | 97.03 |
| ^3B3u | 2 | 0.5506738 | 14.98460 | 120858.928 | 26.02 |
| ^3B3u | 3 | 1.0138842 | 27.58919 | 222521.860 | 1.79 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.0982886 | 2.67457 | 21571.861 | 85.00 |
| ^1B2u | 2 | 0.6237471 | 16.97302 | 136896.668 | 12.94 |
| ^1B2u | 3 | 1.0645775 | 28.96863 | 233647.757 | 0.65 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.0664912 | 1.80932 | 14593.139 | 97.03 |
| ^3B2u | 2 | 0.5506738 | 14.98460 | 120858.928 | 26.02 |
| ^3B2u | 3 | 1.0138842 | 27.58919 | 222521.860 | 1.79 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.2068451 | 5.62854 | 45397.242 | 0.02 |
| ^1B1g | 2 | 0.6198652 | 16.86739 | 136044.688 | 0.04 |
| ^1B1g | 3 | 1.4658084 | 39.88667 | 321707.745 | 91.86 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.1976912 | 5.37945 | 43388.207 | 0.07 |
| ^3B1g | 2 | 0.5370768 | 14.61460 | 117874.727 | 0.15 |
| ^3B1g | 3 | 1.4115899 | 38.41132 | 309808.171 | 97.47 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.5011922 | 13.63813 | 109998.967 | 90.41 |
| ^1B1u | 2 | 0.5983514 | 16.28197 | 131322.955 | 0.04 |
| ^1B1u | 3 | 0.6635580 | 18.05633 | 145634.141 | 6.93 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1403579 | 3.81933 | 30805.006 | 99.55 |
| ^3B1u | 2 | 0.2283182 | 6.21285 | 50110.052 | 0.74 |
| ^3B1u | 3 | 0.9840057 | 26.77616 | 215964.279 | 94.38 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.1496676 | 4.07266 | 32848.233 | 73.65 |
| ^1B2g | 2 | 0.5704810 | 15.52358 | 125206.097 | 24.35 |
| ^1B2g | 3 | 1.0552072 | 28.71365 | 231591.212 | 0.68 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1401188 | 3.81283 | 30752.515 | 94.15 |
| ^3B2g | 2 | 0.4807388 | 13.08157 | 105509.977 | 45.80 |
| ^3B2g | 3 | 1.0719407 | 29.16899 | 235263.791 | 2.29 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.1496676 | 4.07266 | 32848.233 | 73.65 |
| ^1B3g | 2 | 0.5704810 | 15.52358 | 125206.097 | 24.35 |
| ^1B3g | 3 | 1.0552072 | 28.71365 | 231591.212 | 0.68 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1401188 | 3.81283 | 30752.515 | 94.15 |
| ^3B3g | 2 | 0.4807388 | 13.08157 | 105509.977 | 45.80 |
| ^3B3g | 3 | 1.0719407 | 29.16899 | 235263.791 | 2.29 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2243874 | 6.10589 | 49247.336 | 0.02 |
| ^1Au | 2 | 0.5983504 | 16.28194 | 131322.728 | 0.04 |
| ^1Au | 3 | 1.3952651 | 37.96709 | 306225.290 | 94.19 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2265775 | 6.16549 | 49728.008 | 0.08 |
| ^3Au | 2 | 0.5086672 | 13.84154 | 111639.551 | 0.15 |
| ^3Au | 3 | 1.3510344 | 36.76352 | 296517.768 | 98.18 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.8977303483
2 ^1Ag -198.8917699511
3 ^1Ag -198.4852647179
1 ^3Ag -198.2486306562
2 ^3Ag -197.7728589917
3 ^3Ag -197.7454616938
1 ^1B3u -199.0062861083
2 ^1B3u -198.4808276204
3 ^1B3u -198.0399972188
1 ^3B3u -199.0380835038
2 ^3B3u -198.5539009417
3 ^3B3u -198.0906905330
1 ^1B2u -199.0062861083
2 ^1B2u -198.4808276204
3 ^1B2u -198.0399972188
1 ^3B2u -199.0380835038
2 ^3B2u -198.5539009417
3 ^3B2u -198.0906905330
1 ^1B1g -198.8977296855
2 ^1B1g -198.4847095243
3 ^1B1g -197.6387663857
1 ^3B1g -198.9068835211
2 ^3B1g -198.5674979609
3 ^3B1g -197.6929848359
1 ^1B1u -198.6033825655
2 ^1B1u -198.5062233256
3 ^1B1u -198.4410167633
1 ^3B1u -198.9642168025
2 ^3B1u -198.8762565397
3 ^3B1u -198.1205690746
1 ^1B2g -198.9549071740
2 ^1B2g -198.5340937814
3 ^1B2g -198.0493675279
1 ^3B2g -198.9644559697
2 ^3B2g -198.6238359084
3 ^3B2g -198.0326340270
1 ^1B3g -198.9549071740
2 ^1B3g -198.5340937814
3 ^1B3g -198.0493675279
1 ^3B3g -198.9644559697
2 ^3B3g -198.6238359084
3 ^3B3g -198.0326340270
1 ^1Au -198.8801873645
2 ^1Au -198.5062243569
3 ^1Au -197.7093096420
1 ^3Au -198.8779972612
2 ^3Au -198.5959075149
3 ^3Au -197.7535403699
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 2092.373 379.806
Date and time (Linux) : Wed Oct 9 09:59:15 2019
Host name : nazare020.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 34 minutes 53 seconds
Total wall time used in DALTON: 6 minutes 20 seconds
Date and time (Linux) : Wed Oct 9 09:59:15 2019
Host name : nazare020.cluster
Reference in New Issue View Git Blame Copy Permalink