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

8423 lines
345 KiB
Plaintext
Raw Blame History

This file contains ambiguous Unicode characters

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

************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 15:34:04 2019
Host name : nazare066.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/BF/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
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=5.0 Atoms=1
B 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
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: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 5.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 5 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
Atomic type no. 2
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
9 : 0.00000000 0.00000000 1.10064771 Isotope 1
5 : 0.00000000 0.00000000 -1.89935229 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
B 11.009305
F 18.998403
Total mass: 30.007708 amu
Natural abundance: 80.100 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 -0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVDZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
B 1 5.0000 27 15 [9s4p1d|3s2p1d]
F 1 9.0000 27 15 [9s4p1d|3s2p1d]
----------------------------------------------------------------------
total: 2 14.0000 54 30
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
B : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.8993522931
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.1006477069
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 B z 3
2 F z 6
Symmetry B1 ( 2)
3 B x 1
4 F x 4
Symmetry B2 ( 3)
5 B y 2
6 F y 5
Interatomic separations (in Angstrom):
--------------------------------------
B F
------ ------
B : 0.000000
F : 1.587532 0.000000
Max interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr)
between atoms 2 and 1, "F " and "B ".
Min YX interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F B 1.587532
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 17.566650 0.000000 1.000000 0.000000
IC 17.566650 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 28769.23 MHz ( 0.959638 cm-1)
@ Nuclear repulsion energy : 15.000000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 16 6 6 2
Symmetry A1 ( 1)
1 B s 1
2 B s 2
3 B s 3
4 B pz 6
5 B pz 9
6 B dxx 10
7 B dyy 13
8 B dzz 15
9 F s 16
10 F s 17
11 F s 18
12 F pz 21
13 F pz 24
14 F dxx 25
15 F dyy 28
16 F dzz 30
Symmetry B1 ( 2)
17 B px 4
18 B px 7
19 B dxz 12
20 F px 19
21 F px 22
22 F dxz 27
Symmetry B2 ( 3)
23 B py 5
24 B py 8
25 B dyz 14
26 F py 20
27 F py 23
28 F dyz 29
Symmetry A2 ( 4)
29 B dxy 11
30 F dxy 26
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 -0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 -0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 -0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z 0.40906790 1.03974682 3.46822206
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 28697 ( 26.5% )
HERMIT - Megabytes written: 0.330
Total CPU time used in HERMIT: 0.09 seconds
Total wall time used in HERMIT: 0.07 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-26.383522 -7.697255 -1.662777 -0.796894 -0.423548
-0.221104
Huckel EWMO eigenvalues for symmetry : 2
-0.749109 -0.290791
Huckel EWMO eigenvalues for symmetry : 3
-0.749109 -0.290791
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 15:34:04 2019
Host name : nazare066.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 30 | 16 6 6 2
@ Number of basis functions 30 | 16 6 6 2
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 5 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 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -123.962882500 1.22D+00 -1.24D+02 5 1 1 0
Virial theorem: -V/T = 1.993036
@ MULPOP B 0.54; F -0.54;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -124.042432816 5.27D-01 -7.96D-02 5 1 1 0
Virial theorem: -V/T = 2.010318
@ MULPOP B 0.35; F -0.35;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -124.055654295 1.38D-01 -1.32D-02 5 1 1 0
Virial theorem: -V/T = 2.002426
@ MULPOP B 0.41; F -0.41;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -124.057761500 4.69D-02 -2.11D-03 5 1 1 0
Virial theorem: -V/T = 2.003742
@ MULPOP B 0.40; F -0.40;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -124.058226814 1.71D-02 -4.65D-04 5 1 1 0
Virial theorem: -V/T = 2.003614
@ MULPOP B 0.40; F -0.40;
5 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 6 -124.058301828 2.45D-03 -7.50D-05 5 1 1 0
Virial theorem: -V/T = 2.003607
@ MULPOP B 0.40; F -0.40;
-----------------------------------------------------------------------------
@ 7 -124.058303022 2.79D-04 -1.19D-06 5 1 1 0
Virial theorem: -V/T = 2.003616
@ MULPOP B 0.40; F -0.40;
-----------------------------------------------------------------------------
@ 8 -124.058303035 3.31D-05 -1.36D-08 5 1 1 0
Virial theorem: -V/T = 2.003614
@ MULPOP B 0.40; F -0.40;
-----------------------------------------------------------------------------
@ 9 -124.058303036 6.35D-06 -1.17D-10 5 1 1 0
Virial theorem: -V/T = 2.003614
@ MULPOP B 0.40; F -0.40;
-----------------------------------------------------------------------------
@ 10 -124.058303036 6.81D-07 -2.30D-12 5 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -124.058303035600 6.81D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 14
Orbital occupations : 5 1 1 0
Sym Hartree-Fock orbital energies
1 A1 -26.29634115 -7.78396117 -1.55191726 -0.71584509 -0.44317582
0.20179990 0.41983682 0.51156028 0.86498490 1.07278654
1.60780723 1.66754505 2.28794326 4.00152145 4.24592316
8.10965847
2 B1 -0.62853093 0.05582291 0.45268815 0.92783601 1.58250300
4.07472391
3 B2 -0.62853093 0.05582291 0.45268815 0.92783601 1.58250300
4.07472391
4 A2 0.86498490 4.00152145
E(LUMO) : 0.05582291 au (symmetry 3)
- E(HOMO) : -0.44317582 au (symmetry 1)
------------------------------------------
gap : 0.49899873 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.032 0.008
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -124.058303035600
@ Nuclear repulsion: 15.000000000000
@ Electronic energy: -139.058303035600
@ Final gradient norm: 0.000000681179
Date and time (Linux) : Wed Oct 9 15:34:04 2019
Host name : nazare066.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :s 0.0000 0.9999 -0.0074 -0.0114 -0.0078 0.0295 -0.6083
2 B :s 0.0002 0.0011 0.1034 -0.5836 -0.8411 -0.1738 -2.6592
3 B :s 0.0004 0.0023 -0.0349 0.2124 -0.0609 -0.3540 3.5895
4 B :pz 0.0006 0.0047 0.0873 -0.2272 0.4566 -0.4446 0.4962
5 B :pz 0.0002 -0.0027 -0.0312 0.1266 -0.0888 -0.7861 -0.4730
6 B :dxx -0.0001 -0.0011 -0.0057 0.0039 -0.0057 -0.0104 -0.1754
7 B :dyy -0.0001 -0.0011 -0.0057 0.0039 -0.0057 -0.0104 -0.1754
8 B :dzz 0.0002 0.0000 0.0112 -0.0230 0.0259 0.0150 -0.1950
9 F :s 1.0005 0.0002 -0.0060 0.0040 -0.0012 -0.0272 -0.0011
10 F :s 0.0032 0.0011 0.9466 0.1970 0.0486 0.2001 -0.0596
11 F :s -0.0018 -0.0024 0.0078 0.0469 0.0247 0.5577 -0.1075
12 F :pz -0.0010 -0.0009 -0.0525 0.7741 -0.3673 -0.2971 -0.0573
13 F :pz 0.0011 0.0019 0.0020 0.0039 -0.0245 -0.1458 -0.0115
14 F :dxx -0.0005 0.0002 -0.0019 0.0023 -0.0014 -0.0127 0.0016
15 F :dyy -0.0005 0.0002 -0.0019 0.0023 -0.0014 -0.0127 0.0016
16 F :dzz -0.0006 0.0000 0.0025 -0.0105 0.0019 -0.0121 -0.0007
Orbital 8 9 10 11 12 13 14
1 B :s -0.2254 -0.0000 -0.0658 -0.0807 0.1945 -0.0239 0.0000
2 B :s -1.1433 -0.0000 -0.5733 0.9463 2.2316 -0.1395 0.0000
3 B :s 1.2591 0.0000 -0.1175 0.7679 -0.1529 -0.4793 -0.0000
4 B :pz -1.6127 -0.0000 -0.7521 -0.6352 -0.0350 -0.9053 0.0000
5 B :pz 1.7201 0.0000 0.1018 0.4604 -0.2022 -0.1627 0.0000
6 B :dxx -0.0766 -0.4998 0.3918 -0.5619 -0.4792 0.0912 -0.0212
7 B :dyy -0.0766 0.4998 0.3918 -0.5619 -0.4792 0.0912 0.0212
8 B :dzz 0.0784 -0.0000 -0.6748 -0.5129 -0.8566 -0.4293 -0.0000
9 F :s 0.0408 0.0000 0.0274 0.0949 -0.0818 -0.7100 0.0000
10 F :s 0.1576 0.0000 0.4035 0.4617 -0.2706 -2.8369 0.0000
11 F :s -0.4765 -0.0000 0.4270 -0.4807 0.7581 4.5446 -0.0000
12 F :pz -0.4472 -0.0000 0.0744 0.9785 -0.8669 0.3542 0.0000
13 F :pz 0.0651 0.0000 -0.8764 -1.5520 0.7133 -1.1394 -0.0000
14 F :dxx 0.0194 -0.0066 0.0114 0.0304 -0.0272 -0.1153 0.5002
15 F :dyy 0.0194 0.0066 0.0114 0.0304 -0.0272 -0.1153 -0.5002
16 F :dzz -0.0034 -0.0000 0.0011 0.0143 -0.0049 -0.2093 -0.0000
Orbital 15
1 B :s -0.0817
2 B :s -0.3233
3 B :s 0.2799
4 B :pz -0.6214
5 B :pz 0.2143
6 B :dxx 0.0133
7 B :dyy 0.0133
8 B :dzz -0.2864
9 F :s -0.1724
10 F :s -0.7026
11 F :s 1.1149
12 F :pz 0.1305
13 F :pz -0.5382
14 F :dxx -0.2942
15 F :dyy -0.2942
16 F :dzz 0.5929
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 B :px -0.1321 -0.7113 1.6646 -0.0668 -0.0640 0.0823
2 B :px -0.0005 -0.3460 -1.8009 0.1250 -0.2194 -0.0039
3 B :dxz -0.0386 0.0043 0.0304 1.0148 -0.3869 0.1929
4 F :px -0.9302 0.2433 -0.0141 -0.3629 -1.3230 0.0729
5 F :px -0.0359 0.0812 0.0666 0.0619 1.8165 -0.1555
6 F :dxz 0.0111 0.0051 -0.0088 -0.0286 0.0341 1.0092
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 B :py -0.1321 -0.7113 1.6646 -0.0668 -0.0640 0.0823
2 B :py -0.0005 -0.3460 -1.8009 0.1250 -0.2194 -0.0039
3 B :dyz -0.0386 0.0043 0.0304 1.0148 -0.3869 0.1929
4 F :py -0.9302 0.2433 -0.0141 -0.3629 -1.3230 0.0729
5 F :py -0.0359 0.0812 0.0666 0.0619 1.8165 -0.1555
6 F :dyz 0.0111 0.0051 -0.0088 -0.0286 0.0341 1.0092
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2
1 B :dxy -0.9995 -0.0425
2 F :dxy -0.0132 1.0003
Total CPU time used in SIRIUS : 0.06 seconds
Total wall time used in SIRIUS : 0.01 seconds
Date and time (Linux) : Wed Oct 9 15:34:04 2019
Host name : nazare066.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 : 65
Number of t2 amplitudes : 3837
Total number of amplitudes in ccsd : 3902
Iter. 1: Coupled cluster MP2 energy : -124.3243810146123280
Iter. 1: Coupled cluster CC2 energy : -124.3237214349892810
Iter. 2: Coupled cluster CC2 energy : -124.3300064931593738
Iter. 3: Coupled cluster CC2 energy : -124.3337439702198424
Iter. 4: Coupled cluster CC2 energy : -124.3342837595730686
Iter. 5: Coupled cluster CC2 energy : -124.3342969368592748
Iter. 6: Coupled cluster CC2 energy : -124.3343093221860016
Iter. 7: Coupled cluster CC2 energy : -124.3343250663987192
Iter. 8: Coupled cluster CC2 energy : -124.3343216833883105
Iter. 9: Coupled cluster CC2 energy : -124.3343211963287160
Iter. 10: Coupled cluster CC2 energy : -124.3343216669496201
Iter. 11: Coupled cluster CC2 energy : -124.3343216195596597
Iter. 12: Coupled cluster CC2 energy : -124.3343216976294769
Iter. 13: Coupled cluster CC2 energy : -124.3343217005638195
CC2 energy converged to within 0.10D-07 is -124.334321700564
Final 2-norm of the CC vector function: 2.72242727D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0583030356
Total MP2 energy: -124.3243810146
Total CC2 energy: -124.3343217006
+--------------------------------------------+
! 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: 3902
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 45
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 61
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2780958991 7.5673743582
2 0.2870568898 7.8112153185
3 0.3929727483 10.6933324372
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.056225801442793
@@ 1 2 -124.047264810761106
@@ 1 3 -123.941348952294177
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5664 %
Double Excitation Contribution : 7.4336 %
||T1||/||T2|| : 3.5288
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 | 56 | | 0.670705 |
| 3 3 | 1 1 | 61 | | -0.670705 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 4 | 56 36 | 1576 | -0.055820 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.055837 |
| 3 1 3 1 | 1 3 1 4 | 61 36 | 1866 | 0.055820 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.055837 |
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.108340 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.108340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.192423
Printed all double excitations greater than 0.054529
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1733 %
Double Excitation Contribution : 9.8267 %
||T1||/||T2|| : 3.0292
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.245689 |
| 2 2 | 1 1 | 56 | | 0.632161 |
| 3 3 | 1 1 | 61 | | 0.632161 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.104286 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.174856 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.104286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9550
Printed all single excitations greater than 0.189919
Printed all double excitations greater than 0.062695
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7096 %
Double Excitation Contribution : 4.2904 %
||T1||/||T2|| : 4.7231
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.912950 |
| 2 2 | 1 1 | 56 | | -0.219998 |
| 3 3 | 1 1 | 61 | | -0.219998 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.052913 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | -0.047432 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | 0.060010 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | 0.060010 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | 0.069040 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.195663
Printed all double excitations greater than 0.041427
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 7739
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 45
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 61
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2654225034 7.2225137173
2 0.2738913683 7.4529632554
3 0.2908422156 7.9142192725
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.068899197187392
@@ 1 2 -124.060430332233935
@@ 1 3 -124.043479484988239
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2591 %
Double Excitation Contribution (+/-): 1.5153 % / 1.2255 %
||T1||/||T2|| : 5.9569
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 | 56 | | 0.684468 |
| 3 3 | 1 1 | 61 | | 0.684468 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.082026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.197240
Printed all double excitations greater than 0.033111
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0140 %
Double Excitation Contribution (+/-): 0.8478 % / 2.1382 %
||T1||/||T2|| : 5.7000
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 | 56 | | -0.686309 |
| 3 3 | 1 1 | 61 | | 0.686309 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.092131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.196991
Printed all double excitations greater than 0.034560
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9142 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3306 %
Double Excitation Contribution (+/-): 0.1994 % / 0.4701 %
||T1||/||T2|| : 12.1813
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.941542 |
| 1 1 | 3 5 | 47 | | 0.293315 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 4 | 56 34 | (+) 1574 | 0.019639 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.018863 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | (+) 1864 | 0.019639 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.018863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.199329
Printed all double excitations greater than 0.016364
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2176758967 5.9232624596
2 0.4110404681 11.1849801042
3 0.4298598271 11.6970809121
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.116645803816155
@@ 2 2 -123.923281232430128
@@ 2 3 -123.904461873448525
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1824 %
Double Excitation Contribution : 3.8176 %
||T1||/||T2|| : 5.0194
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | -0.215161 |
| 2 1 | 1 5 | 21 | | 0.939174 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 5 3 | 21 27 | 1009 | 0.040035 |
| 2 1 1 1 | 3 5 5 3 | 23 27 | 1011 | 0.043473 |
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.069852 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.060534 |
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.041807 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.044461 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.040767 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.052898 |
| 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.044461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.196145
Printed all double excitations greater than 0.039077
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8203 %
Double Excitation Contribution : 7.1797 %
||T1||/||T2|| : 3.5956
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 | 26 | | -0.476711 |
| 2 1 | 1 4 | 16 | | 0.799790 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.076265 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.076393 |
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.057029 |
| 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | 0.064446 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.082873 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.058874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9467
Printed all single excitations greater than 0.192687
Printed all double excitations greater than 0.053590
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.6971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0323 %
Double Excitation Contribution : 6.9677 %
||T1||/||T2|| : 3.6540
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 | 26 | | 0.843335 |
| 2 1 | 1 4 | 16 | | 0.398598 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.115999 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.095460 |
| 1 1 2 1 | 2 11 1 4 | 27 44 | 1661 | -0.058265 |
| 1 1 2 1 | 11 11 1 4 | 36 44 | 1670 | 0.068228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9491
Printed all single excitations greater than 0.192907
Printed all double excitations greater than 0.052793
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1111746281 3.0252155185
2 0.3639258660 9.9029265645
3 0.4038788576 10.9901027689
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.223147072504347
@@ 2 2 -123.970395834532980
@@ 2 3 -123.930442842945894
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6003 %
Double Excitation Contribution (+/-): 0.0951 % / 0.3046 %
||T1||/||T2|| : 15.7860
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.964502 |
| 2 1 | 2 5 | 22 | | -0.241295 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 5 3 | 23 27 | (-) 1011 | -0.012668 |
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.013609 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.013700 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.017047 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.013269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.199600
Printed all double excitations greater than 0.012644
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4864 %
Double Excitation Contribution (+/-): 0.7042 % / 1.8094 %
||T1||/||T2|| : 6.2277
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.944008 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.050663 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | -0.046995 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.049768 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | (-) 1020 | -0.034607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9485
Printed all single excitations greater than 0.197470
Printed all double excitations greater than 0.031709
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8632 %
Double Excitation Contribution (+/-): 0.5613 % / 1.5755 %
||T1||/||T2|| : 6.7674
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 | 26 | | 0.949115 |
| 1 2 | 3 1 | 28 | | 0.207657 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 1 2 5 | 9 45 | (-) 1681 | 0.058688 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | (+) 1686 | -0.045176 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | (-) 1686 | 0.051971 |
| 1 1 2 1 | 2 11 1 4 | 27 44 | (-) 1661 | 0.031580 |
| 1 1 2 1 | 11 11 1 4 | 36 44 | (-) 1670 | -0.031366 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.197852
Printed all double excitations greater than 0.029236
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 28
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2176758967 5.9232624596
2 0.4110404681 11.1849801042
3 0.4298598271 11.6970809121
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.116645803816155
@@ 3 2 -123.923281232430128
@@ 3 3 -123.904461873448525
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1824 %
Double Excitation Contribution : 3.8176 %
||T1||/||T2|| : 5.0194
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | -0.215161 |
| 3 1 | 1 5 | 21 | | 0.939174 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 5 3 | 21 27 | 1009 | 0.040035 |
| 3 1 1 1 | 3 5 5 3 | 23 27 | 1011 | 0.043473 |
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.060534 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.069852 |
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.041807 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.044461 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.040767 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.052898 |
| 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.044461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.196145
Printed all double excitations greater than 0.039077
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8203 %
Double Excitation Contribution : 7.1797 %
||T1||/||T2|| : 3.5956
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 | 28 | | -0.476711 |
| 3 1 | 1 4 | 16 | | 0.799790 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.076393 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.076265 |
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.057029 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.058874 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.082873 |
| 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | 0.064446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9467
Printed all single excitations greater than 0.192687
Printed all double excitations greater than 0.053590
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.6971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0323 %
Double Excitation Contribution : 6.9677 %
||T1||/||T2|| : 3.6540
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 | 28 | | 0.843335 |
| 3 1 | 1 4 | 16 | | 0.398598 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 4 1 5 | 5 48 | 1791 | -0.058265 |
| 3 1 1 1 | 4 4 3 5 | 14 48 | 1800 | 0.068228 |
| 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.095460 |
| 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.115999 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9491
Printed all single excitations greater than 0.192907
Printed all double excitations greater than 0.052793
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 28
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1111746281 3.0252155185
2 0.3639258660 9.9029265645
3 0.4038788576 10.9901027689
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.223147072504347
@@ 3 2 -123.970395834532965
@@ 3 3 -123.930442842945894
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6003 %
Double Excitation Contribution (+/-): 0.0951 % / 0.3046 %
||T1||/||T2|| : 15.7860
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.964502 |
| 3 1 | 2 5 | 22 | | -0.241295 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 5 3 | 23 27 | (-) 1011 | -0.012668 |
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.017047 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.013609 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.013269 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.013700 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.199600
Printed all double excitations greater than 0.012644
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4864 %
Double Excitation Contribution (+/-): 0.7042 % / 1.8094 %
||T1||/||T2|| : 6.2277
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.944008 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.049768 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.050663 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | (-) 1020 | -0.034607 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | 0.046995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9485
Printed all single excitations greater than 0.197470
Printed all double excitations greater than 0.031709
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8632 %
Double Excitation Contribution (+/-): 0.5613 % / 1.5755 %
||T1||/||T2|| : 6.7674
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 | 28 | | 0.949115 |
| 1 3 | 3 1 | 30 | | 0.207657 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 4 1 5 | 5 48 | (-) 1791 | 0.031580 |
| 3 1 1 1 | 4 4 3 5 | 14 48 | (-) 1800 | -0.031366 |
| 3 1 1 1 | 5 4 5 5 | 25 48 | (-) 1811 | 0.051971 |
| 1 1 3 1 | 3 4 1 5 | 30 48 | (-) 1816 | 0.058688 |
| 2 1 3 2 | 1 5 1 1 | 16 30 | (+) 3066 | 0.045176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.197852
Printed all double excitations greater than 0.029236
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2764
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no.801
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2780952973 7.5673579828
2 0.2797511405 7.6124157671
3 0.6745420382 18.3552225660
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.056226403227697
@@ 4 2 -124.054570560070488
@@ 4 3 -123.659779662409917
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3704 %
Double Excitation Contribution : 9.6296 %
||T1||/||T2|| : 3.0634
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 | 16 | | 0.662702 |
| 3 2 | 1 1 | 11 | | 0.662702 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.111178 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.102930 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.102930 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.111178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.190127
Printed all double excitations greater than 0.062063
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1312 %
Double Excitation Contribution : 8.8688 %
||T1||/||T2|| : 3.2055
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 | 16 | | 0.665438 |
| 3 2 | 1 1 | 11 | | -0.665438 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.098804 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.098804 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.098804 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.098804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.190925
Printed all double excitations greater than 0.059561
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.3552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8203 %
Double Excitation Contribution : 10.1797 %
||T1||/||T2|| : 2.9704
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 17 | | 0.659792 |
| 3 2 | 2 1 | 12 | | 0.659792 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 1 6 1 4 | 11 39 | 2215 | -0.109393 |
| 2 1 3 1 | 1 6 1 4 | 16 39 | 2220 | -0.101221 |
| 2 1 3 1 | 1 11 1 5 | 16 55 | 2540 | -0.101221 |
| 4 2 1 2 | 1 1 1 1 | 1 56 | 2545 | -0.109393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.189547
Printed all double excitations greater than 0.063811
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5508
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2738881938 7.4528768718
2 0.2786876007 7.5834753763
3 0.6760866343 18.3972531650
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.060433506774245
@@ 4 2 -124.055634099898214
@@ 4 3 -123.658235066271345
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0139 %
Double Excitation Contribution (+/-): 0.8478 % / 2.1383 %
||T1||/||T2|| : 5.6999
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 | 16 | | 0.686306 |
| 3 2 | 1 1 | 11 | | 0.686306 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.048209 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.043930 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.043930 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.048209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.196991
Printed all double excitations greater than 0.034561
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5835 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7505 %
Double Excitation Contribution (+/-): 0.8681 % / 2.3814 %
||T1||/||T2|| : 5.4565
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 | 16 | | 0.685745 |
| 3 2 | 1 1 | 11 | | -0.685745 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.055127 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.046566 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.046566 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.055127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.196724
Printed all double excitations greater than 0.036053
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.3973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1999 %
Double Excitation Contribution (+/-): 1.1905 % / 2.6096 %
||T1||/||T2|| : 5.0314
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 17 | | 0.683287 |
| 3 2 | 2 1 | 12 | | 0.683287 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 3 1 4 | 12 36 | (+) 2156 | 0.041753 |
| 3 1 2 1 | 1 6 1 4 | 11 39 | (-) 2215 | 0.055365 |
| 2 1 3 1 | 1 6 1 4 | 16 39 | (-) 2220 | 0.051131 |
| 2 1 3 1 | 1 11 1 5 | 16 55 | (+) 2540 | -0.041753 |
| 2 1 3 1 | 1 11 1 5 | 16 55 | (-) 2540 | 0.051131 |
| 4 2 1 2 | 1 1 1 1 | 1 56 | (-) 2545 | 0.055365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.196163
Printed all double excitations greater than 0.038988
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 65
Number of t2 amplitudes : 3837
Total number of amplitudes in ccsd : 3902
Iter. 1: Coupled cluster RSTAR energy : -124.3343217005638195
Iter. 1: Coupled cluster CCSD energy : -124.3285828526101966
Iter. 2: Coupled cluster CCSD energy : -124.3367177129385794
Iter. 3: Coupled cluster CCSD energy : -124.3412626737377451
Iter. 4: Coupled cluster CCSD energy : -124.3408505761778429
Iter. 5: Coupled cluster CCSD energy : -124.3408589064347183
Iter. 6: Coupled cluster CCSD energy : -124.3407408685953044
Iter. 7: Coupled cluster CCSD energy : -124.3407146581800191
Iter. 8: Coupled cluster CCSD energy : -124.3407137137034084
Iter. 9: Coupled cluster CCSD energy : -124.3407153868027137
Iter. 10: Coupled cluster CCSD energy : -124.3407148717901975
Iter. 11: Coupled cluster CCSD energy : -124.3407152812576157
Iter. 12: Coupled cluster CCSD energy : -124.3407152257732946
Iter. 13: Coupled cluster CCSD energy : -124.3407152094869161
Iter. 14: Coupled cluster CCSD energy : -124.3407151804586448
Iter. 15: Coupled cluster CCSD energy : -124.3407151728372071
CCSD energy converged to within 0.10D-07 is -124.340715172837
Final 2-norm of the CC vector function: 7.68332571D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0583030356
Total RSTAR energy: -124.3343217006
Total CCSD energy: -124.3407151728
+--------------------------------------------+
! 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: 3902
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 0.2984538446 8.1213422343
2 0.3284244266 8.9368832572
3 0.4040795425 10.9955636827
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.042261328240215
@@ 1 2 -124.012290746196825
@@ 1 3 -123.936635630325540
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2768 %
Double Excitation Contribution : 7.7232 %
||T1||/||T2|| : 3.4566
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 | 56 | | 0.669851 |
| 3 3 | 1 1 | 61 | | -0.669851 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.074088 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.074088 |
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.072310 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.072310 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.058722 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.058722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.192122
Printed all double excitations greater than 0.055581
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9369 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2612 %
Double Excitation Contribution : 6.7388 %
||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 | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.438679 |
| 2 2 | 1 1 | 56 | | 0.584254 |
| 3 3 | 1 1 | 61 | | 0.584254 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.064848 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.064848 |
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.061112 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.091693 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.061112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9484
Printed all single excitations greater than 0.193144
Printed all double excitations greater than 0.051918
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2813 %
Double Excitation Contribution : 10.7187 %
||T1||/||T2|| : 2.8861
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.783964 |
| 2 2 | 1 1 | 56 | | -0.345088 |
| 3 3 | 1 1 | 61 | | -0.345088 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.070817 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | -0.073707 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.137739 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.087343 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.137739 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.087343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.188978
Printed all double excitations greater than 0.065479
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 7739
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 0.2821381823 7.6773704789
2 0.2930420061 7.9740786171
3 0.2969457799 8.0803057072
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.058576990535030
@@ 1 2 -124.047673166755999
@@ 1 3 -124.043769392907421
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6302 %
Double Excitation Contribution (+/-): 1.0113 % / 1.3585 %
||T1||/||T2|| : 6.4185
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 | 56 | | 0.685136 |
| 3 3 | 1 1 | 61 | | 0.685136 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.040030 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.038783 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.040030 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.038783 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.047996 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.197616
Printed all double excitations greater than 0.030788
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9741 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5017 %
Double Excitation Contribution (+/-): 0.7081 % / 1.7902 %
||T1||/||T2|| : 6.2472
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 | 56 | | -0.688073 |
| 3 3 | 1 1 | 61 | | 0.688073 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | -0.039773 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.039405 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.039773 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.039405 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.057756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.197486
Printed all double excitations greater than 0.031612
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0803 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9874 %
Double Excitation Contribution (+/-): 0.1743 % / 0.8383 %
||T1||/||T2|| : 9.8873
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.940140 |
| 1 1 | 3 5 | 47 | | 0.298553 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 45 34 | (-) 1024 | -0.021402 |
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.021276 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.021769 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.021769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.198985
Printed all double excitations greater than 0.020125
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
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 0.2200729052 5.9884883763
2 0.4129510670 11.2369701445
3 0.4319537060 11.7540582553
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.120642267684815
@@ 2 2 -123.927764105820444
@@ 2 3 -123.908761466822796
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9885 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2060 %
Double Excitation Contribution : 5.7940 %
||T1||/||T2|| : 4.0323
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.931718 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.051472 |
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.097384 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.051727 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.064008 |
| 2 1 1 1 | 4 3 4 4 | 19 36 | 1349 | 0.049000 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.053242 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.071426 |
| 1 1 2 1 | 9 5 1 3 | 34 27 | 1022 | -0.050256 |
| 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.064008 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9508
Printed all single excitations greater than 0.194120
Printed all double excitations greater than 0.048141
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.4377 %
Double Excitation Contribution : 11.5623 %
||T1||/||T2|| : 2.7657
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 | 26 | | -0.564322 |
| 2 1 | 1 4 | 16 | | 0.719365 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.150623 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.073783 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | 0.074179 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.136561 |
| 1 1 2 1 | 11 11 1 4 | 36 44 | 1670 | -0.083016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9461
Printed all single excitations greater than 0.188083
Printed all double excitations greater than 0.068007
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.7541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2445 %
Double Excitation Contribution : 8.7555 %
||T1||/||T2|| : 3.2282
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 | 26 | | 0.779487 |
| 1 2 | 3 1 | 28 | | 0.196146 |
| 2 1 | 1 4 | 16 | | 0.483757 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.060773 |
| 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.082816 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.061028 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | 0.070180 |
| 1 1 2 1 | 11 11 1 4 | 36 44 | 1670 | 0.106402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.191044
Printed all double excitations greater than 0.059180
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
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 0.1200686091 3.2672330539
2 0.3698209362 10.0633395833
3 0.4034300762 10.9778908065
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.220646563733183
@@ 2 2 -123.970894236658282
@@ 2 3 -123.937285096596028
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4021 %
Double Excitation Contribution (+/-): 0.0836 % / 0.5143 %
||T1||/||T2|| : 12.8939
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.963500 |
| 2 1 | 2 5 | 22 | | -0.241979 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.024745 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.018488 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.018104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.199401
Printed all double excitations greater than 0.015465
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0850 %
Double Excitation Contribution (+/-): 0.5007 % / 2.4143 %
||T1||/||T2|| : 5.7711
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 | 26 | | 0.208986 |
| 2 1 | 1 4 | 16 | | 0.932496 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 3 1 4 | 4 36 | (+) 1334 | -0.037979 |
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.056256 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | (-) 1020 | -0.059758 |
| 1 1 2 1 | 9 5 1 3 | 34 27 | (-) 1022 | -0.042174 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.039745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.197063
Printed all double excitations greater than 0.034147
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7675 %
Double Excitation Contribution (+/-): 0.3311 % / 1.9013 %
||T1||/||T2|| : 6.6177
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 | 26 | | 0.933647 |
| 1 2 | 3 1 | 28 | | 0.237604 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 1 2 5 | 9 45 | (-) 1681 | 0.046025 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | (-) 1686 | 0.037884 |
| 1 1 2 1 | 11 11 1 4 | 36 44 | (-) 1670 | -0.050307 |
| 4 1 3 1 | 2 11 1 4 | 38 44 | (-) 1672 | -0.032283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.197755
Printed all double excitations greater than 0.029883
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
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 0.2200729052 5.9884883763
2 0.4129510670 11.2369701445
3 0.4319537060 11.7540582553
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.120642267684815
@@ 3 2 -123.927764105820444
@@ 3 3 -123.908761466822796
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9885 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2060 %
Double Excitation Contribution : 5.7940 %
||T1||/||T2|| : 4.0323
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.931718 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.051472 |
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.097384 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.051727 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.064008 |
| 3 1 1 1 | 4 3 4 4 | 19 36 | 1349 | 0.049000 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.053242 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.071426 |
| 1 1 3 1 | 7 5 1 3 | 34 27 | 1022 | -0.050256 |
| 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.064008 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9508
Printed all single excitations greater than 0.194120
Printed all double excitations greater than 0.048141
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.4377 %
Double Excitation Contribution : 11.5623 %
||T1||/||T2|| : 2.7657
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 | 28 | | -0.564322 |
| 3 1 | 1 4 | 16 | | 0.719365 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.150623 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.073783 |
| 3 1 1 1 | 4 4 3 5 | 14 48 | 1800 | -0.083016 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | 0.074179 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.136561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9461
Printed all single excitations greater than 0.188083
Printed all double excitations greater than 0.068007
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.7541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2445 %
Double Excitation Contribution : 8.7555 %
||T1||/||T2|| : 3.2282
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 | 28 | | 0.779487 |
| 1 3 | 3 1 | 30 | | 0.196146 |
| 3 1 | 1 4 | 16 | | 0.483757 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.060773 |
| 3 1 1 1 | 4 4 3 5 | 14 48 | 1800 | 0.106402 |
| 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.061028 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | 0.070180 |
| 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.082816 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.191044
Printed all double excitations greater than 0.059180
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
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 0.1200686091 3.2672330539
2 0.3698209362 10.0633395833
3 0.4034300762 10.9778908065
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.220646563733183
@@ 3 2 -123.970894236658282
@@ 3 3 -123.937285096596014
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4021 %
Double Excitation Contribution (+/-): 0.0836 % / 0.5143 %
||T1||/||T2|| : 12.8939
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.963500 |
| 3 1 | 2 5 | 22 | | -0.241979 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.024745 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.018488 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.018104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.199401
Printed all double excitations greater than 0.015465
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0850 %
Double Excitation Contribution (+/-): 0.5007 % / 2.4143 %
||T1||/||T2|| : 5.7711
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 | 28 | | 0.208986 |
| 3 1 | 1 4 | 16 | | 0.932496 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 3 1 4 | 4 36 | (+) 1334 | -0.037979 |
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.056256 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.039745 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | (-) 1020 | -0.059758 |
| 1 1 3 1 | 7 5 1 3 | 34 27 | (-) 1022 | -0.042174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.197063
Printed all double excitations greater than 0.034147
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7675 %
Double Excitation Contribution (+/-): 0.3311 % / 1.9013 %
||T1||/||T2|| : 6.6177
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 | 28 | | 0.933647 |
| 1 3 | 3 1 | 30 | | 0.237604 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 4 3 5 | 14 48 | (-) 1800 | -0.050307 |
| 3 1 1 1 | 1 4 4 5 | 16 48 | (-) 1802 | -0.032283 |
| 3 1 1 1 | 5 4 5 5 | 25 48 | (-) 1811 | 0.037884 |
| 1 1 3 1 | 3 4 1 5 | 30 48 | (-) 1816 | 0.046025 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.197755
Printed all double excitations greater than 0.029883
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2764
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 0.2984505753 8.1212532720
2 0.3015700407 8.2061382437
3 0.4277817680 11.6405340464
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.042264597541859
@@ 4 2 -124.039145132136241
@@ 4 3 -123.912933404860169
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6712 %
Double Excitation Contribution : 9.3288 %
||T1||/||T2|| : 3.1176
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 | 16 | | 0.663999 |
| 3 2 | 1 1 | 11 | | 0.663999 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.116421 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.075305 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | 0.073452 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.068051 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.068051 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | 0.073452 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.075305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.190443
Printed all double excitations greater than 0.061086
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8555 %
Double Excitation Contribution : 7.1445 %
||T1||/||T2|| : 3.6051
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 | 16 | | 0.672035 |
| 3 2 | 1 1 | 11 | | -0.672035 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.065239 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | -0.075036 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.065239 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.065239 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | 0.075036 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.065239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.192723
Printed all double excitations greater than 0.053458
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.6405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.5242 %
Double Excitation Contribution : 94.4758 %
||T1||/||T2|| : 0.2418
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 | 16 | | 0.100484 |
| 3 2 | 1 1 | 11 | | 0.100484 |
| 4 1 | 1 5 | 9 | | 0.185699 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.910811 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.208041 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.208041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.047007
Printed all double excitations greater than 0.194397
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5508
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2930448591 7.9741562521
2 0.2969508719 8.0804442680
3 0.3966585096 10.7936271044
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.047670313724296
@@ 4 2 -124.043764300891468
@@ 4 3 -123.944056663256106
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9742 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5016 %
Double Excitation Contribution (+/-): 0.7084 % / 1.7900 %
||T1||/||T2|| : 6.2470
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 | 16 | | 0.688073 |
| 3 2 | 1 1 | 11 | | 0.688073 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.031678 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | 0.039792 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | -0.039402 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | 0.039792 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | -0.039402 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.031678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.197486
Printed all double excitations greater than 0.031613
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6589 %
Double Excitation Contribution (+/-): 0.7281 % / 2.6130 %
||T1||/||T2|| : 5.3787
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 | 16 | | 0.685621 |
| 3 2 | 1 1 | 11 | | -0.685621 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.072313 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.037197 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | -0.040227 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | 0.039308 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | 0.040227 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | -0.039308 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.037197 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.196631
Printed all double excitations greater than 0.036557
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.1612 %
Double Excitation Contribution (+/-): 2.9748 % / 84.8640 %
||T1||/||T2|| : 0.3721
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 | 16 | | 0.243495 |
| 3 2 | 1 1 | 11 | | -0.243495 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.860001 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.210361 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.210361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.069746
Printed all double excitations greater than 0.187445
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 65
Number of t2 amplitudes : 3837
Total number of amplitudes in ccsd : 3902
Iter. 1: Coupled cluster RSTAR energy : -124.3407151728372071
Iter. 1: Coupled cluster CC3 energy : -124.3505861097862777
Iter. 2: Coupled cluster CC3 energy : -124.3497284198276986
Iter. 3: Coupled cluster CC3 energy : -124.3506922725156016
Iter. 4: Coupled cluster CC3 energy : -124.3509785341875187
Iter. 5: Coupled cluster CC3 energy : -124.3509977723089435
Iter. 6: Coupled cluster CC3 energy : -124.3509770573559337
Iter. 7: Coupled cluster CC3 energy : -124.3509783495900365
Iter. 8: Coupled cluster CC3 energy : -124.3509780472880095
Iter. 9: Coupled cluster CC3 energy : -124.3509781113695851
Iter. 10: Coupled cluster CC3 energy : -124.3509781068080997
CC3 energy converged to within 0.10D-07 is -124.350978106808
Final 2-norm of the CC vector function: 1.77830863D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0583030356
Total RSTAR energy: -124.3407151728
Total CC3 energy: -124.3509781068
+--------------------------------------------+
! 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: 3902
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= 0.404080
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2865921737 7.7985697497
2 0.3054467287 8.3116282899
3 0.3881676305 10.5625785320
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.064385933122352
@@ 1 2 -124.045531378122348
@@ 1 3 -123.962810476286634
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.8108 %
Double Excitation Contribution : 13.1892 %
||T1||/||T2|| : 2.5655
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 | 56 | | 0.647987 |
| 3 3 | 1 1 | 61 | | -0.647987 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.109076 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.109076 |
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.123119 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.123119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9455
Printed all single excitations greater than 0.186345
Printed all double excitations greater than 0.072634
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.9182 %
Double Excitation Contribution : 15.0818 %
||T1||/||T2|| : 2.3729
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.415941 |
| 2 2 | 1 1 | 56 | | 0.556776 |
| 3 3 | 1 1 | 61 | | 0.556776 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.101881 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.101881 |
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.115926 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.208389 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.115926 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9402
Printed all single excitations greater than 0.184302
Printed all double excitations greater than 0.077671
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.4216 %
Double Excitation Contribution : 91.5784 %
||T1||/||T2|| : 0.3032
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 4 5 | 48 | | 0.211152 |
| 2 2 | 1 1 | 56 | | 0.137827 |
| 3 3 | 1 1 | 61 | | -0.137827 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.606434 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.262757 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.606434 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.262757 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.058040
Printed all double excitations greater than 0.191393
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= 0.388168
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.286762 7.803199
2 0.305792 8.321023
3 0.388486 10.571238
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= 0.388486
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.286761 7.803175
2 0.305788 8.320902
3 0.388480 10.571067
Converged root to diff. 0.000006 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -123.962498547429291
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8032 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.8798 %
Double Excitation Contribution : 13.1202 %
||T1||/||T2|| : 2.5733
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 | 56 | | 0.648260 |
| 3 3 | 1 1 | 61 | | -0.648260 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.108743 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.108743 |
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.122493 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.122493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9456
Printed all single excitations greater than 0.186419
Printed all double excitations greater than 0.072444
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.0618 %
Double Excitation Contribution : 14.9382 %
||T1||/||T2|| : 2.3863
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.415922 |
| 2 2 | 1 1 | 56 | | 0.557429 |
| 3 3 | 1 1 | 61 | | 0.557429 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.101462 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.101462 |
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.115187 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.206604 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.115187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9403
Printed all single excitations greater than 0.184458
Printed all double excitations greater than 0.077300
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.4337 %
Double Excitation Contribution : 91.5663 %
||T1||/||T2|| : 0.3035
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 4 5 | 48 | | 0.211416 |
| 2 2 | 1 1 | 56 | | 0.137863 |
| 3 3 | 1 1 | 61 | | -0.137863 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.606489 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.262866 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.606489 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.262866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.058082
Printed all double excitations greater than 0.191381
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= 0.305788
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.287598 7.825932
2 0.307423 8.365396
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= 0.307423
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.287581 7.825479
2 0.307390 8.364497
Converged root to diff. 0.000033 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.043588480619050
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8255 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.2073 %
Double Excitation Contribution : 12.7927 %
||T1||/||T2|| : 2.6109
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 | 56 | | 0.649569 |
| 3 3 | 1 1 | 61 | | -0.649569 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.106936 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.106936 |
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.119596 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.119596 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9462
Printed all single excitations greater than 0.186770
Printed all double excitations greater than 0.071534
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.7367 %
Double Excitation Contribution : 14.2633 %
||T1||/||T2|| : 2.4517
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.416716 |
| 2 2 | 1 1 | 56 | | 0.560150 |
| 3 3 | 1 1 | 61 | | 0.560150 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.099373 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.099373 |
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.111623 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.198261 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.111623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9408
Printed all single excitations greater than 0.185188
Printed all double excitations greater than 0.075534
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.287581
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.287773 7.830702
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.287773
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.287773 7.830693
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.063205435186191
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.2845 %
Double Excitation Contribution : 12.7155 %
||T1||/||T2|| : 2.6200
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 | 56 | | 0.649874 |
| 3 3 | 1 1 | 61 | | -0.649874 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.106547 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.106547 |
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.118927 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.118927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9464
Printed all single excitations greater than 0.186852
Printed all double excitations greater than 0.071318
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 7739
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.296946
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2769417851 7.5359693174
2 0.2854588298 7.7677298932
3 0.2913882620 7.9290779509
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.074036321734653
@@ 1 2 -124.065519277029395
@@ 1 3 -124.059589844833738
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4958 %
Double Excitation Contribution (+/-): 2.3943 % / 2.1099 %
||T1||/||T2|| : 4.6045
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 | 56 | | 0.677708 |
| 3 3 | 1 1 | 61 | | 0.677708 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.056397 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.055086 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.056397 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.055086 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.098230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.195444
Printed all double excitations greater than 0.042446
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1940 %
Double Excitation Contribution (+/-): 1.2694 % / 3.5366 %
||T1||/||T2|| : 4.4505
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 | 56 | | -0.678405 |
| 3 3 | 1 1 | 61 | | 0.678405 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | -0.055616 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.056936 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.055616 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.056936 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.109015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.195135
Printed all double excitations greater than 0.043845
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5137 %
Double Excitation Contribution (+/-): 0.2751 % / 1.2112 %
||T1||/||T2|| : 8.1413
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.942877 |
| 1 1 | 3 5 | 47 | | 0.290232 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.028853 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.024549 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.028853 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.024549 |
| 2 2 1 1 | 1 1 5 4 | 21 16 | (-) 2371 | 0.024734 |
| 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | -0.025635 |
| 3 3 1 1 | 1 1 5 4 | 21 16 | (-) 3112 | 0.024734 |
| 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | -0.025635 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.198508
Printed all double excitations greater than 0.024383
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.291388
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.276978 7.536962
2 0.285503 7.768936
3 0.291406 7.929562
Converged root to diff. -0.000018 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -124.059572057579942
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5043 %
Double Excitation Contribution (+/-): 2.3882 % / 2.1075 %
||T1||/||T2|| : 4.6090
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 | 56 | | 0.677737 |
| 3 3 | 1 1 | 61 | | 0.677737 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.056352 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.055052 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.056352 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.055052 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.098039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.195453
Printed all double excitations greater than 0.042406
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7689 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2031 %
Double Excitation Contribution (+/-): 1.2674 % / 3.5296 %
||T1||/||T2|| : 4.4550
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 | 56 | | -0.678439 |
| 3 3 | 1 1 | 61 | | 0.678439 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | -0.055573 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.056895 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.055573 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.056895 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.108818 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.195144
Printed all double excitations greater than 0.043804
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9296 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5137 %
Double Excitation Contribution (+/-): 0.2751 % / 1.2112 %
||T1||/||T2|| : 8.1413
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.942877 |
| 1 1 | 3 5 | 47 | | 0.290232 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.028854 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.024548 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.028854 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.024548 |
| 2 2 1 1 | 1 1 5 4 | 21 16 | (-) 2371 | 0.024735 |
| 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | -0.025635 |
| 3 3 1 1 | 1 1 5 4 | 21 16 | (-) 3112 | 0.024735 |
| 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | -0.025635 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.198508
Printed all double excitations greater than 0.024383
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.285503
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.277009 7.537812
2 0.285545 7.770079
Converged root to diff. -0.000042 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.065432935195503
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5148 %
Double Excitation Contribution (+/-): 2.3803 % / 2.1049 %
||T1||/||T2|| : 4.6147
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 | 56 | | 0.677777 |
| 3 3 | 1 1 | 61 | | 0.677777 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.056296 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.055000 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.056296 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.055000 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.097774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.195463
Printed all double excitations greater than 0.042356
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2141 %
Double Excitation Contribution (+/-): 1.2650 % / 3.5209 %
||T1||/||T2|| : 4.4603
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 | 56 | | -0.678480 |
| 3 3 | 1 1 | 61 | | 0.678480 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | -0.055515 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.056842 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.055515 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.056842 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.108565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.195155
Printed all double excitations greater than 0.043754
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.277009
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.277031 7.538407
Converged root to diff. -0.000022 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.073946750116093
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5291 %
Double Excitation Contribution (+/-): 2.3693 % / 2.1016 %
||T1||/||T2|| : 4.6224
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 | 56 | | 0.677835 |
| 3 3 | 1 1 | 61 | | 0.677835 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.056212 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.054916 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.056212 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.054916 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.097407 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.195478
Printed all double excitations greater than 0.042289
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.431954
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2180231740 5.9327123541
2 0.3939379803 10.7195977372
3 0.4240027987 11.5377030628
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.132954932817768
@@ 2 2 -123.957040126493681
@@ 2 3 -123.926975308062680
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8445 %
Double Excitation Contribution : 7.1555 %
||T1||/||T2|| : 3.6021
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.927244 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.077384 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.066518 |
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.101037 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.065389 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.055199 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.081233 |
| 1 1 2 1 | 9 5 1 3 | 34 27 | 1022 | -0.056399 |
| 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.065389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9496
Printed all single excitations greater than 0.192712
Printed all double excitations greater than 0.053499
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.7149 %
Double Excitation Contribution : 28.2851 %
||T1||/||T2|| : 1.5923
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 | 26 | | -0.314151 |
| 2 1 | 1 4 | 16 | | 0.758619 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.174272 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | 0.127819 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.319131 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.183294 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.140760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9360
Printed all single excitations greater than 0.169369
Printed all double excitations greater than 0.106368
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.5377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.4205 %
Double Excitation Contribution : 18.5795 %
||T1||/||T2|| : 2.0934
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 | 26 | | 0.816080 |
| 1 2 | 3 1 | 28 | | 0.218181 |
| 2 1 | 1 4 | 16 | | 0.285392 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.133738 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.113546 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.110662 |
| 1 1 2 1 | 11 11 1 4 | 36 44 | 1670 | 0.163436 |
| 4 3 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.197341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9506
Printed all single excitations greater than 0.180467
Printed all double excitations greater than 0.086208
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.424003
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.218051 5.933464
2 0.394086 10.723621
3 0.424071 11.539556
Converged root to diff. -0.000068 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -123.926907215396710
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8518 %
Double Excitation Contribution : 7.1482 %
||T1||/||T2|| : 3.6041
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.927275 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.077248 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.066377 |
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.101055 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.065381 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.055190 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.081182 |
| 1 1 2 1 | 9 5 1 3 | 34 27 | 1022 | -0.056366 |
| 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.065381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9496
Printed all single excitations greater than 0.192719
Printed all double excitations greater than 0.053472
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7236 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.8352 %
Double Excitation Contribution : 28.1648 %
||T1||/||T2|| : 1.5970
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 | 26 | | -0.315417 |
| 2 1 | 1 4 | 16 | | 0.758834 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.174303 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | 0.127601 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.318134 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.182413 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.140288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9360
Printed all single excitations greater than 0.169511
Printed all double excitations greater than 0.106141
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.5396 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.5029 %
Double Excitation Contribution : 18.4971 %
||T1||/||T2|| : 2.0991
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 | 26 | | 0.816159 |
| 1 2 | 3 1 | 28 | | 0.218130 |
| 2 1 | 1 4 | 16 | | 0.286509 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.133473 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.113226 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.110220 |
| 1 1 2 1 | 11 11 1 4 | 36 44 | 1670 | 0.163151 |
| 4 3 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.196340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9506
Printed all single excitations greater than 0.180558
Printed all double excitations greater than 0.086016
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= 0.394086
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.218152 5.936207
2 0.394616 10.738041
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= 0.394616
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.218150 5.936160
2 0.394606 10.737789
Converged root to diff. 0.000009 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -123.956371607340714
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8806 %
Double Excitation Contribution : 7.1194 %
||T1||/||T2|| : 3.6119
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.927404 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.076698 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.065777 |
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.101058 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.065368 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.055170 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.080985 |
| 1 1 2 1 | 9 5 1 3 | 34 27 | 1022 | -0.056259 |
| 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.065368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9496
Printed all single excitations greater than 0.192749
Printed all double excitations greater than 0.053364
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.2722 %
Double Excitation Contribution : 27.7278 %
||T1||/||T2|| : 1.6145
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 | 26 | | -0.320002 |
| 2 1 | 1 4 | 16 | | 0.759605 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.174960 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | 0.126919 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.314246 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.179191 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.138265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9360
Printed all single excitations greater than 0.170026
Printed all double excitations greater than 0.105314
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.218150
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.218689 5.950828
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.218689
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.218687 5.950789
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -124.132290622571617
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0267 %
Double Excitation Contribution : 6.9733 %
||T1||/||T2|| : 3.6524
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.928041 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.073928 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.062825 |
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.101071 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.065279 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.055040 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.079989 |
| 1 1 2 1 | 9 5 1 3 | 34 27 | 1022 | -0.055732 |
| 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.065279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9497
Printed all single excitations greater than 0.192901
Printed all double excitations greater than 0.052814
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.403430
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1208750090 3.2891763116
2 0.3560111959 9.6875574347
3 0.3969395055 10.8012733910
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.230103097796587
@@ 2 2 -123.994966910907223
@@ 2 3 -123.954038601354071
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1821 %
Double Excitation Contribution (+/-): 0.1248 % / 0.6931 %
||T1||/||T2|| : 11.0120
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.963995 |
| 2 1 | 2 5 | 22 | | -0.234945 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.021001 |
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.028466 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.019389 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.019595 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.020104 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.021441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.199180
Printed all double excitations greater than 0.018088
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6836 %
Double Excitation Contribution (+/-): 2.4808 % / 7.8356 %
||T1||/||T2|| : 2.9484
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.910121 |
| 2 1 | 2 4 | 17 | | -0.192492 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.065223 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | (-) 1020 | -0.082582 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.128859 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.151796 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.133890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.189403
Printed all double excitations greater than 0.064238
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8013 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.9215 %
Double Excitation Contribution (+/-): 4.6760 % / 13.4026 %
||T1||/||T2|| : 2.1287
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 | 26 | | 0.852333 |
| 1 2 | 3 1 | 28 | | 0.237937 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.105901 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | -0.188248 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.159517 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.225718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9519
Printed all single excitations greater than 0.181021
Printed all double excitations greater than 0.085038
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.396940
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120884 3.289415
2 0.356137 9.690974
3 0.397097 10.805571
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.397097
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120884 3.289412
2 0.356137 9.690968
3 0.397097 10.805550
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -123.953881422677540
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1827 %
Double Excitation Contribution (+/-): 0.1247 % / 0.6927 %
||T1||/||T2|| : 11.0159
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.963997 |
| 2 1 | 2 5 | 22 | | -0.234952 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.020969 |
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.028478 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.019391 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.019601 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.020083 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.021419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.199181
Printed all double excitations greater than 0.018081
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7811 %
Double Excitation Contribution (+/-): 2.4495 % / 7.7694 %
||T1||/||T2|| : 2.9641
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.910595 |
| 2 1 | 2 4 | 17 | | -0.192598 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.065373 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | (-) 1020 | -0.082520 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.127751 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.150739 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.132856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.189506
Printed all double excitations greater than 0.063934
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.4903 %
Double Excitation Contribution (+/-): 4.5038 % / 13.0059 %
||T1||/||T2|| : 2.1705
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 | 26 | | 0.857096 |
| 1 2 | 3 1 | 28 | | 0.239048 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.104992 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | -0.184335 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.156286 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.221057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.181648
Printed all double excitations greater than 0.083689
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= 0.356137
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120951 3.291250
2 0.356864 9.710752
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= 0.356864
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120951 3.291239
2 0.356864 9.710763
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -123.994114136095689
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1881 %
Double Excitation Contribution (+/-): 0.1236 % / 0.6884 %
||T1||/||T2|| : 11.0528
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.963980 |
| 2 1 | 2 5 | 22 | | -0.235132 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.020769 |
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.028451 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.019377 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.019588 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.019924 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.021239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.199186
Printed all double excitations greater than 0.018021
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3485 %
Double Excitation Contribution (+/-): 2.2675 % / 7.3840 %
||T1||/||T2|| : 3.0596
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.913298 |
| 2 1 | 2 4 | 17 | | -0.193239 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.066373 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | (-) 1020 | -0.082221 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.121159 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.144315 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.126676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.190104
Printed all double excitations greater than 0.062134
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.120951
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121282 3.300256
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.121282
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121282 3.300253
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 -124.229696036522384
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2147 %
Double Excitation Contribution (+/-): 0.1183 % / 0.6670 %
||T1||/||T2|| : 11.2402
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.963929 |
| 2 1 | 2 5 | 22 | | -0.235873 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.019827 |
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.028271 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.019323 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.019523 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.019012 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.020304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.199213
Printed all double excitations greater than 0.017723
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.431954
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2180231740 5.9327123541
2 0.3939379803 10.7195977372
3 0.4240027987 11.5377030628
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.132954932817768
@@ 3 2 -123.957040126493681
@@ 3 3 -123.926975308062680
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8445 %
Double Excitation Contribution : 7.1555 %
||T1||/||T2|| : 3.6021
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.927244 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.066518 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.077384 |
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.101037 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.065389 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.055199 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.081233 |
| 1 1 3 1 | 7 5 1 3 | 34 27 | 1022 | -0.056399 |
| 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.065389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9496
Printed all single excitations greater than 0.192712
Printed all double excitations greater than 0.053499
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.7149 %
Double Excitation Contribution : 28.2851 %
||T1||/||T2|| : 1.5923
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 | 28 | | -0.314151 |
| 3 1 | 1 4 | 16 | | 0.758619 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.174272 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.183294 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | 0.127819 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.319131 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.140760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9360
Printed all single excitations greater than 0.169369
Printed all double excitations greater than 0.106368
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.5377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.4205 %
Double Excitation Contribution : 18.5795 %
||T1||/||T2|| : 2.0934
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 | 28 | | 0.816080 |
| 1 3 | 3 1 | 30 | | 0.218181 |
| 3 1 | 1 4 | 16 | | 0.285392 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 4 3 5 | 14 48 | 1800 | 0.163436 |
| 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.113546 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.110662 |
| 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.133738 |
| 3 1 2 2 | 1 5 1 1 | 11 30 | 3061 | -0.197341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9506
Printed all single excitations greater than 0.180467
Printed all double excitations greater than 0.086208
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.424003
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.218051 5.933464
2 0.394086 10.723621
3 0.424071 11.539556
Converged root to diff. -0.000068 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -123.926907215396710
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8518 %
Double Excitation Contribution : 7.1482 %
||T1||/||T2|| : 3.6041
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.927275 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.066377 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.077248 |
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.101055 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.065381 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.055190 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.081182 |
| 1 1 3 1 | 7 5 1 3 | 34 27 | 1022 | -0.056366 |
| 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.065381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9496
Printed all single excitations greater than 0.192719
Printed all double excitations greater than 0.053472
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7236 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.8352 %
Double Excitation Contribution : 28.1648 %
||T1||/||T2|| : 1.5970
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 | 28 | | -0.315417 |
| 3 1 | 1 4 | 16 | | 0.758834 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.174303 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.182413 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | 0.127601 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.318134 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.140288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9360
Printed all single excitations greater than 0.169511
Printed all double excitations greater than 0.106141
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.5396 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.5029 %
Double Excitation Contribution : 18.4971 %
||T1||/||T2|| : 2.0991
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 | 28 | | 0.816159 |
| 1 3 | 3 1 | 30 | | 0.218130 |
| 3 1 | 1 4 | 16 | | 0.286509 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 4 3 5 | 14 48 | 1800 | 0.163151 |
| 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.113226 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.110220 |
| 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.133473 |
| 3 1 2 2 | 1 5 1 1 | 11 30 | 3061 | -0.196340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9506
Printed all single excitations greater than 0.180558
Printed all double excitations greater than 0.086016
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= 0.394086
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.218152 5.936207
2 0.394616 10.738041
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= 0.394616
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.218150 5.936160
2 0.394606 10.737789
Converged root to diff. 0.000009 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -123.956371607340714
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8806 %
Double Excitation Contribution : 7.1194 %
||T1||/||T2|| : 3.6119
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.927404 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.065777 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.076698 |
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.101058 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.065368 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.055170 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.080985 |
| 1 1 3 1 | 7 5 1 3 | 34 27 | 1022 | -0.056259 |
| 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.065368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9496
Printed all single excitations greater than 0.192749
Printed all double excitations greater than 0.053364
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.2722 %
Double Excitation Contribution : 27.7278 %
||T1||/||T2|| : 1.6145
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 | 28 | | -0.320002 |
| 3 1 | 1 4 | 16 | | 0.759605 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.174960 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.179191 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | 0.126919 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.314246 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.138265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9360
Printed all single excitations greater than 0.170026
Printed all double excitations greater than 0.105314
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.218150
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.218689 5.950828
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.218689
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.218687 5.950789
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -124.132290622571617
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0267 %
Double Excitation Contribution : 6.9733 %
||T1||/||T2|| : 3.6524
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.928041 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.062825 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.073928 |
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.101071 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.065279 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.055040 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.079989 |
| 1 1 3 1 | 7 5 1 3 | 34 27 | 1022 | -0.055732 |
| 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.065279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9497
Printed all single excitations greater than 0.192901
Printed all double excitations greater than 0.052814
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.403430
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1208750090 3.2891763116
2 0.3560111959 9.6875574347
3 0.3969395055 10.8012733910
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.230103097796587
@@ 3 2 -123.994966910907223
@@ 3 3 -123.954038601354071
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1821 %
Double Excitation Contribution (+/-): 0.1248 % / 0.6931 %
||T1||/||T2|| : 11.0120
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.963995 |
| 3 1 | 2 5 | 22 | | -0.234945 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.021001 |
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.028466 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.019389 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.019595 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.020104 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.021441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.199180
Printed all double excitations greater than 0.018088
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6836 %
Double Excitation Contribution (+/-): 2.4808 % / 7.8356 %
||T1||/||T2|| : 2.9484
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.910121 |
| 3 1 | 2 4 | 17 | | -0.192492 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.065223 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.151796 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | (-) 1020 | -0.082582 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.128859 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.133890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.189403
Printed all double excitations greater than 0.064238
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8013 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.9215 %
Double Excitation Contribution (+/-): 4.6760 % / 13.4026 %
||T1||/||T2|| : 2.1287
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 | 28 | | 0.852333 |
| 1 3 | 3 1 | 30 | | 0.237937 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.159517 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | -0.105901 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | 0.188248 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.225718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9519
Printed all single excitations greater than 0.181021
Printed all double excitations greater than 0.085038
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.396940
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120884 3.289415
2 0.356137 9.690974
3 0.397097 10.805571
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.397097
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120884 3.289412
2 0.356137 9.690968
3 0.397097 10.805550
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -123.953881422677540
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1827 %
Double Excitation Contribution (+/-): 0.1247 % / 0.6927 %
||T1||/||T2|| : 11.0159
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.963997 |
| 3 1 | 2 5 | 22 | | -0.234952 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.020969 |
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.028478 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.019391 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.019601 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.020083 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.021419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.199181
Printed all double excitations greater than 0.018081
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7811 %
Double Excitation Contribution (+/-): 2.4495 % / 7.7694 %
||T1||/||T2|| : 2.9641
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.910595 |
| 3 1 | 2 4 | 17 | | -0.192598 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.065373 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.150739 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | (-) 1020 | -0.082520 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.127751 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.132856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.189506
Printed all double excitations greater than 0.063934
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.4903 %
Double Excitation Contribution (+/-): 4.5038 % / 13.0059 %
||T1||/||T2|| : 2.1705
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 | 28 | | 0.857096 |
| 1 3 | 3 1 | 30 | | 0.239048 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.156286 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | -0.104992 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | 0.184335 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.221057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.181648
Printed all double excitations greater than 0.083689
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= 0.356137
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120951 3.291250
2 0.356864 9.710752
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= 0.356864
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120951 3.291239
2 0.356864 9.710763
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -123.994114136095689
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1881 %
Double Excitation Contribution (+/-): 0.1236 % / 0.6884 %
||T1||/||T2|| : 11.0528
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.963980 |
| 3 1 | 2 5 | 22 | | -0.235132 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.020769 |
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.028451 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.019377 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.019588 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.019924 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.021239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.199186
Printed all double excitations greater than 0.018021
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3485 %
Double Excitation Contribution (+/-): 2.2675 % / 7.3840 %
||T1||/||T2|| : 3.0596
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.913298 |
| 3 1 | 2 4 | 17 | | -0.193239 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.066373 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.144315 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | (-) 1020 | -0.082221 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.121159 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.126676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.190104
Printed all double excitations greater than 0.062134
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.120951
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121282 3.300256
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.121282
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121282 3.300253
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 -124.229696036522398
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2147 %
Double Excitation Contribution (+/-): 0.1183 % / 0.6670 %
||T1||/||T2|| : 11.2402
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.963929 |
| 3 1 | 2 5 | 22 | | -0.235873 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.019827 |
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.028271 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.019323 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.019523 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.019012 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.020304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.199213
Printed all double excitations greater than 0.017723
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2764
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.427782
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2863269505 7.7913526593
2 0.2904359050 7.9031629988
3 0.3876816192 10.5493534901
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.064651156321901
@@ 4 2 -124.060542201828071
@@ 4 3 -123.963296487647000
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7914 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.2860 %
Double Excitation Contribution : 16.7140 %
||T1||/||T2|| : 2.2323
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 | 16 | | 0.634670 |
| 3 2 | 1 1 | 11 | | 0.634670 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.138067 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.124670 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | 0.107456 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.118514 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.118514 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | 0.107456 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.124670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.182522
Printed all double excitations greater than 0.081766
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9032 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.7914 %
Double Excitation Contribution : 14.2086 %
||T1||/||T2|| : 2.4572
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 | 16 | | 0.644301 |
| 3 2 | 1 1 | 11 | | -0.644301 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.118047 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | -0.109130 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.118047 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.118047 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | 0.109130 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.118047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.185247
Printed all double excitations greater than 0.075388
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.8146 %
Double Excitation Contribution : 95.1854 %
||T1||/||T2|| : 0.2249
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 | 16 | | 0.104270 |
| 3 2 | 1 1 | 11 | | 0.104270 |
| 4 1 | 1 5 | 9 | | 0.159549 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.918096 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.198779 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.198779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.043885
Printed all double excitations greater than 0.195126
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.387682
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.286771 7.803428
2 0.290833 7.913957
3 0.388497 10.571540
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.388497
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.286760 7.803125
2 0.290824 7.913731
3 0.388481 10.571098
Converged root to diff. 0.000016 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -123.962497373466476
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.5257 %
Double Excitation Contribution : 16.4743 %
||T1||/||T2|| : 2.2517
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 | 16 | | 0.635626 |
| 3 2 | 1 1 | 11 | | 0.635626 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.137282 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.123221 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | 0.106609 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.117027 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.117027 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | 0.106609 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.123221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9526
Printed all single excitations greater than 0.182785
Printed all double excitations greater than 0.081177
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.0261 %
Double Excitation Contribution : 13.9739 %
||T1||/||T2|| : 2.4812
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 | 16 | | 0.645225 |
| 3 2 | 1 1 | 11 | | -0.645225 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.116417 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | -0.108301 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.116417 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.116417 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | 0.108301 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.116417 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.185501
Printed all double excitations greater than 0.074763
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.8333 %
Double Excitation Contribution : 95.1667 %
||T1||/||T2|| : 0.2254
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 | 16 | | 0.104367 |
| 3 2 | 1 1 | 11 | | 0.104367 |
| 4 1 | 1 5 | 9 | | 0.160049 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.918253 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.198999 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.198999 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.043969
Printed all double excitations greater than 0.195107
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= 0.290824
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.287740 7.829794
2 0.291707 7.937764
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= 0.291707
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.287732 7.829580
2 0.291700 7.937562
Converged root to diff. 0.000007 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -124.059278043693482
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8296 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.0626 %
Double Excitation Contribution : 15.9374 %
||T1||/||T2|| : 2.2966
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 | 16 | | 0.637760 |
| 3 2 | 1 1 | 11 | | 0.637760 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.135532 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.119958 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | 0.104632 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.113687 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.113687 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | 0.104632 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.119958 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9531
Printed all single excitations greater than 0.183371
Printed all double excitations greater than 0.079843
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.5356 %
Double Excitation Contribution : 13.4644 %
||T1||/||T2|| : 2.5352
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 | 16 | | 0.647228 |
| 3 2 | 1 1 | 11 | | -0.647228 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.112867 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | -0.106388 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.112867 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.112867 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | 0.106388 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.112867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.186049
Printed all double excitations greater than 0.073388
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.287732
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.287772 7.830663
Converged root to diff. -0.000040 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.063206543974886
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.0763 %
Double Excitation Contribution : 15.9237 %
||T1||/||T2|| : 2.2978
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 | 16 | | 0.637814 |
| 3 2 | 1 1 | 11 | | 0.637814 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.135513 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.119868 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | 0.104601 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.113599 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.113599 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | 0.104601 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.119868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9531
Printed all single excitations greater than 0.183386
Printed all double excitations greater than 0.079809
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5508
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.396659
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2847338934 7.7480033722
2 0.2861709873 7.7871086857
3 0.3449101859 9.3854835872
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.066244213359624
@@ 4 2 -124.064807119490169
@@ 4 3 -124.006067920882103
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9949 %
Double Excitation Contribution (+/-): 1.3108 % / 3.6943 %
||T1||/||T2|| : 4.3566
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 | 16 | | 0.677604 |
| 3 2 | 1 1 | 11 | | 0.677604 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.059536 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | 0.056651 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | -0.058059 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.053799 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.053799 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | 0.056651 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | -0.058059 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.059536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.194931
Printed all double excitations greater than 0.044744
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3626 %
Double Excitation Contribution (+/-): 1.4199 % / 5.2175 %
||T1||/||T2|| : 3.7505
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 | 16 | | 0.672192 |
| 3 2 | 1 1 | 11 | | -0.672192 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.107955 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.064224 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | -0.058151 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | 0.058094 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.054981 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.054981 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | 0.058151 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | -0.058094 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.064224 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.193249
Printed all double excitations greater than 0.051526
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.3316 %
Double Excitation Contribution (+/-): 6.1054 % / 75.5630 %
||T1||/||T2|| : 0.4738
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 | 16 | | 0.297785 |
| 3 2 | 1 1 | 11 | | -0.297785 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | -0.226593 |
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.796925 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.188330 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.188330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.085631
Printed all double excitations greater than 0.180741
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.344910
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285123 7.758592
2 0.286671 7.800721
3 0.346260 9.422212
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.346260
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285134 7.758903
2 0.286680 7.800971
3 0.346227 9.421307
Converged root to diff. 0.000033 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -124.004751417201831
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1019 %
Double Excitation Contribution (+/-): 1.2882 % / 3.6098 %
||T1||/||T2|| : 4.4064
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 | 16 | | 0.678033 |
| 3 2 | 1 1 | 11 | | 0.678033 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.058394 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | 0.056082 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | -0.057485 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.052607 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.052607 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | 0.056082 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | -0.057485 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.058394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.195040
Printed all double excitations greater than 0.044263
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5116 %
Double Excitation Contribution (+/-): 1.3922 % / 5.0961 %
||T1||/||T2|| : 3.7963
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 | 16 | | 0.672778 |
| 3 2 | 1 1 | 11 | | -0.672778 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.106306 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.063149 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | -0.057524 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | 0.057509 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.053847 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.053847 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | 0.057524 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | -0.057509 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.063149 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.193403
Printed all double excitations greater than 0.050945
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.1738 %
Double Excitation Contribution (+/-): 6.0223 % / 75.8039 %
||T1||/||T2|| : 0.4713
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 | 16 | | 0.296536 |
| 3 2 | 1 1 | 11 | | -0.296536 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | -0.225008 |
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.799091 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.188962 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.188962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.085262
Printed all double excitations greater than 0.180916
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= 0.286680
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285529 7.769644
2 0.287191 7.814875
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= 0.287191
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285533 7.769757
2 0.287195 7.814984
Converged root to diff. -0.000004 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -124.063782723817312
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2123 %
Double Excitation Contribution (+/-): 1.2650 % / 3.5227 %
||T1||/||T2|| : 4.4595
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 | 16 | | 0.678478 |
| 3 2 | 1 1 | 11 | | 0.678478 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.057217 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | 0.055497 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | -0.056859 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.051379 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.051379 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | 0.055497 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | -0.056859 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.057217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.195154
Printed all double excitations greater than 0.043762
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8150 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6678 %
Double Excitation Contribution (+/-): 1.3643 % / 4.9679 %
||T1||/||T2|| : 3.8461
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 | 16 | | 0.673391 |
| 3 2 | 1 1 | 11 | | -0.673391 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.104482 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.062034 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | -0.056912 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | 0.056824 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.052685 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.052685 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | 0.056912 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | -0.056824 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.062034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.193564
Printed all double excitations greater than 0.050328
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.285533
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285520 7.769391
Converged root to diff. 0.000013 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.065458243791682
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2123 %
Double Excitation Contribution (+/-): 1.2650 % / 3.5227 %
||T1||/||T2|| : 4.4595
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 | 16 | | 0.678478 |
| 3 2 | 1 1 | 11 | | 0.678478 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.057217 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | 0.055497 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | -0.056859 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.051379 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.051379 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | 0.055497 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | -0.056859 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.057217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.195154
Printed all double excitations greater than 0.043762
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -124.0583030356
Total MP2 energy: -124.3243810146
Total CC2 energy: -124.3343217006
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2780959 | 7.56737 | 61034.994 | 92.57 |
| ^1A1 | 2 | 0.2870569 | 7.81122 | 63001.704 | 90.17 |
| ^1A1 | 3 | 0.3929727 | 10.69333 | 86247.548 | 95.71 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2654225 | 7.22251 | 58253.506 | 97.26 |
| ^3A1 | 2 | 0.2738914 | 7.45296 | 60112.207 | 97.01 |
| ^3A1 | 3 | 0.2908422 | 7.91422 | 63832.487 | 99.33 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2176759 | 5.92326 | 47774.337 | 96.18 |
| ^1B1 | 2 | 0.4110405 | 11.18498 | 90212.954 | 92.82 |
| ^1B1 | 3 | 0.4298598 | 11.69708 | 94343.326 | 93.03 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1111746 | 3.02522 | 24400.010 | 99.60 |
| ^3B1 | 2 | 0.3639259 | 9.90293 | 79872.495 | 97.49 |
| ^3B1 | 3 | 0.4038789 | 10.99010 | 88641.163 | 97.86 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2176759 | 5.92326 | 47774.337 | 96.18 |
| ^1B2 | 2 | 0.4110405 | 11.18498 | 90212.954 | 92.82 |
| ^1B2 | 3 | 0.4298598 | 11.69708 | 94343.326 | 93.03 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1111746 | 3.02522 | 24400.010 | 99.60 |
| ^3B2 | 2 | 0.3639259 | 9.90293 | 79872.495 | 97.49 |
| ^3B2 | 3 | 0.4038789 | 10.99010 | 88641.163 | 97.86 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2780953 | 7.56736 | 61034.862 | 90.37 |
| ^1A2 | 2 | 0.2797511 | 7.61242 | 61398.278 | 91.13 |
| ^1A2 | 3 | 0.6745420 | 18.35522 | 148044.864 | 89.82 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2738882 | 7.45288 | 60111.510 | 97.01 |
| ^3A2 | 2 | 0.2786876 | 7.58348 | 61164.858 | 96.75 |
| ^3A2 | 3 | 0.6760866 | 18.39725 | 148383.863 | 96.20 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.0562258014
2 ^1A1 -124.0472648108
3 ^1A1 -123.9413489523
1 ^3A1 -124.0688991972
2 ^3A1 -124.0604303322
3 ^3A1 -124.0434794850
1 ^1B1 -124.1166458038
2 ^1B1 -123.9232812324
3 ^1B1 -123.9044618734
1 ^3B1 -124.2231470725
2 ^3B1 -123.9703958345
3 ^3B1 -123.9304428429
1 ^1B2 -124.1166458038
2 ^1B2 -123.9232812324
3 ^1B2 -123.9044618734
1 ^3B2 -124.2231470725
2 ^3B2 -123.9703958345
3 ^3B2 -123.9304428429
1 ^1A2 -124.0562264032
2 ^1A2 -124.0545705601
3 ^1A2 -123.6597796624
1 ^3A2 -124.0604335068
2 ^3A2 -124.0556340999
3 ^3A2 -123.6582350663
Total SCF energy: -124.0583030356
Total RSTAR energy: -124.3343217006
Total CCSD energy: -124.3407151728
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2984538 | 8.12134 | 65503.047 | 92.28 |
| ^1A1 | 2 | 0.3284244 | 8.93688 | 72080.829 | 93.26 |
| ^1A1 | 3 | 0.4040795 | 10.99556 | 88685.208 | 89.28 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2821382 | 7.67737 | 61922.173 | 97.63 |
| ^3A1 | 2 | 0.2930420 | 7.97408 | 64315.286 | 97.50 |
| ^3A1 | 3 | 0.2969458 | 8.08031 | 65172.065 | 98.99 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2200729 | 5.98849 | 48300.419 | 94.21 |
| ^1B1 | 2 | 0.4129511 | 11.23697 | 90632.282 | 88.44 |
| ^1B1 | 3 | 0.4319537 | 11.75406 | 94802.880 | 91.24 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1200686 | 3.26723 | 26352.013 | 99.40 |
| ^3B1 | 2 | 0.3698209 | 10.06334 | 81166.313 | 97.09 |
| ^3B1 | 3 | 0.4034301 | 10.97789 | 88542.666 | 97.77 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2200729 | 5.98849 | 48300.419 | 94.21 |
| ^1B2 | 2 | 0.4129511 | 11.23697 | 90632.282 | 88.44 |
| ^1B2 | 3 | 0.4319537 | 11.75406 | 94802.880 | 91.24 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1200686 | 3.26723 | 26352.013 | 99.40 |
| ^3B2 | 2 | 0.3698209 | 10.06334 | 81166.313 | 97.09 |
| ^3B2 | 3 | 0.4034301 | 10.97789 | 88542.666 | 97.77 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2984506 | 8.12125 | 65502.329 | 90.67 |
| ^1A2 | 2 | 0.3015700 | 8.20614 | 66186.973 | 92.86 |
| ^1A2 | 3 | 0.4277818 | 11.64053 | 93887.245 | 5.52 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2930449 | 7.97416 | 64315.912 | 97.50 |
| ^3A2 | 2 | 0.2969509 | 8.08044 | 65173.183 | 96.66 |
| ^3A2 | 3 | 0.3966585 | 10.79363 | 87056.479 | 12.16 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.0422613282
2 ^1A1 -124.0122907462
3 ^1A1 -123.9366356303
1 ^3A1 -124.0585769905
2 ^3A1 -124.0476731668
3 ^3A1 -124.0437693929
1 ^1B1 -124.1206422677
2 ^1B1 -123.9277641058
3 ^1B1 -123.9087614668
1 ^3B1 -124.2206465637
2 ^3B1 -123.9708942367
3 ^3B1 -123.9372850966
1 ^1B2 -124.1206422677
2 ^1B2 -123.9277641058
3 ^1B2 -123.9087614668
1 ^3B2 -124.2206465637
2 ^3B2 -123.9708942367
3 ^3B2 -123.9372850966
1 ^1A2 -124.0422645975
2 ^1A2 -124.0391451321
3 ^1A2 -123.9129334049
1 ^3A2 -124.0476703137
2 ^3A2 -124.0437643009
3 ^3A2 -123.9440566633
Total SCF energy: -124.0583030356
Total RSTAR energy: -124.3407151728
Total CC3 energy: -124.3509781068
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2877727 | 7.83069 | 63158.800 | 87.28 |
| ^1A1 | 2 | 0.3073896 | 8.36450 | 67464.224 | 85.74 |
| ^1A1 | 3 | 0.3884796 | 10.57107 | 85261.407 | 8.43 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2770314 | 7.53841 | 60801.354 | 95.53 |
| ^3A1 | 2 | 0.2855452 | 7.77008 | 62669.921 | 95.21 |
| ^3A1 | 3 | 0.2914060 | 7.92956 | 63956.235 | 98.51 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2186875 | 5.95079 | 47996.355 | 93.03 |
| ^1B1 | 2 | 0.3946065 | 10.73779 | 86606.115 | 72.27 |
| ^1B1 | 3 | 0.4240709 | 11.53956 | 93072.802 | 81.50 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1212821 | 3.30025 | 26618.337 | 99.21 |
| ^3B1 | 2 | 0.3568640 | 9.71076 | 78322.588 | 90.35 |
| ^3B1 | 3 | 0.3970967 | 10.80555 | 87152.648 | 82.49 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2186875 | 5.95079 | 47996.355 | 93.03 |
| ^1B2 | 2 | 0.3946065 | 10.73779 | 86606.115 | 72.27 |
| ^1B2 | 3 | 0.4240709 | 11.53956 | 93072.802 | 81.50 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1212821 | 3.30025 | 26618.337 | 99.21 |
| ^3B2 | 2 | 0.3568640 | 9.71076 | 78322.588 | 90.35 |
| ^3B2 | 3 | 0.3970967 | 10.80555 | 87152.648 | 82.49 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2877716 | 7.83066 | 63158.557 | 84.08 |
| ^1A2 | 2 | 0.2917001 | 7.93756 | 64020.763 | 86.54 |
| ^1A2 | 3 | 0.3884807 | 10.57110 | 85261.665 | 4.83 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2855199 | 7.76939 | 62664.366 | 95.21 |
| ^3A2 | 2 | 0.2871954 | 7.81498 | 63032.100 | 93.67 |
| ^3A2 | 3 | 0.3462267 | 9.42131 | 75987.974 | 18.17 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.0632054352
2 ^1A1 -124.0435884806
3 ^1A1 -123.9624985474
1 ^3A1 -124.0739467501
2 ^3A1 -124.0654329352
3 ^3A1 -124.0595720576
1 ^1B1 -124.1322906226
2 ^1B1 -123.9563716073
3 ^1B1 -123.9269072154
1 ^3B1 -124.2296960365
2 ^3B1 -123.9941141361
3 ^3B1 -123.9538814227
1 ^1B2 -124.1322906226
2 ^1B2 -123.9563716073
3 ^1B2 -123.9269072154
1 ^3B2 -124.2296960365
2 ^3B2 -123.9941141361
3 ^3B2 -123.9538814227
1 ^1A2 -124.0632065440
2 ^1A2 -124.0592780437
3 ^1A2 -123.9624973735
1 ^3A2 -124.0654582438
2 ^3A2 -124.0637827238
3 ^3A2 -124.0047514172
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1669.405 224.289
Date and time (Linux) : Wed Oct 9 15:37:48 2019
Host name : nazare066.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 27 minutes 50 seconds
Total wall time used in DALTON: 3 minutes 44 seconds
Date and time (Linux) : Wed Oct 9 15:37:48 2019
Host name : nazare066.cluster
Reference in New Issue View Git Blame Copy Permalink