loos/BSE-PES
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
9aa3b73aa9
BSE-PES/Data/diatomics/CO/DZ/co_co-27.out
Pierre-Francois Loos 6ff9ad3d11 revision
2020-03-20 00:05:50 +01:00

8293 lines
331 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 14:37:02 2019
Host name : nazare077.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/CO/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=6.0 Atoms=1
C 0.0000000 0.0000000000 0.000
Charge=8.0 Atoms=1
O 0.00000000 0.0000000000 2.700
*******************************************************************
*********** 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: 6.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 6 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
Atomic type no. 2
--------------------
Nuclear charge: 8.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 8 :
"/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
----------------------------
8 : 0.00000000 0.00000000 1.15735304 Isotope 1
6 : 0.00000000 0.00000000 -1.54264696 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
---------------
C 12.000000
O 15.994915
Total mass: 27.994915 amu
Natural abundance: 98.663 %
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
----------------------------------------------------------------------
C 1 6.0000 27 15 [9s4p1d|3s2p1d]
O 1 8.0000 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
C : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.5426469593
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.1573530407
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 C z 3
2 O z 6
Symmetry B1 ( 2)
3 C x 1
4 O x 4
Symmetry B2 ( 3)
5 C y 2
6 O y 5
Interatomic separations (in Angstrom):
--------------------------------------
C O
------ ------
C : 0.000000
O : 1.428778 0.000000
Max interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr)
between atoms 2 and 1, "O " and "C ".
Min YX interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: O C 1.428778
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 13.996319 0.000000 1.000000 0.000000
IC 13.996319 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 36107.99 MHz ( 1.204433 cm-1)
@ Nuclear repulsion energy : 17.777777777778 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 16 6 6 2
Symmetry A1 ( 1)
1 C s 1
2 C s 2
3 C s 3
4 C pz 6
5 C pz 9
6 C dxx 10
7 C dyy 13
8 C dzz 15
9 O s 16
10 O s 17
11 O s 18
12 O pz 21
13 O pz 24
14 O dxx 25
15 O dyy 28
16 O dzz 30
Symmetry B1 ( 2)
17 C px 4
18 C px 7
19 C dxz 12
20 O px 19
21 O px 22
22 O dxz 27
Symmetry B2 ( 3)
23 C py 5
24 C py 8
25 C dyz 14
26 O py 20
27 O py 23
28 O dyz 29
Symmetry A2 ( 4)
29 C dxy 11
30 O 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 0.00294257 0.00747927 0.02494815
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: 0.04 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
-20.682591 -11.341144 -1.451340 -0.805453 -0.502728
-0.221644
Huckel EWMO eigenvalues for symmetry : 2
-0.669854 -0.353246
Huckel EWMO eigenvalues for symmetry : 3
-0.669854 -0.353246
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 14:37:02 2019
Host name : nazare077.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 -112.418547489 1.73D+00 -1.12D+02 5 1 1 0
Virial theorem: -V/T = 2.003223
@ MULPOP C 0.63; O -0.63;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -112.545373000 1.07D+00 -1.27D-01 5 1 1 0
Virial theorem: -V/T = 2.016645
@ MULPOP C -0.04; O 0.04;
2 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 3 -112.601507296 2.09D-01 -5.61D-02 5 1 1 0
Virial theorem: -V/T = 2.007137
@ MULPOP C 0.34; O -0.34;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -112.604298126 6.91D-02 -2.79D-03 5 1 1 0
Virial theorem: -V/T = 2.008951
@ MULPOP C 0.35; O -0.35;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -112.604957784 2.62D-02 -6.60D-04 5 1 1 0
Virial theorem: -V/T = 2.008972
@ MULPOP C 0.35; O -0.35;
5 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 6 -112.605143484 1.33D-02 -1.86D-04 5 1 1 0
Virial theorem: -V/T = 2.008913
@ MULPOP C 0.35; O -0.35;
6 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 7 -112.605177909 1.08D-03 -3.44D-05 5 1 1 0
Virial theorem: -V/T = 2.008931
@ MULPOP C 0.35; O -0.35;
-----------------------------------------------------------------------------
@ 8 -112.605178154 1.41D-04 -2.46D-07 5 1 1 0
Virial theorem: -V/T = 2.008931
@ MULPOP C 0.35; O -0.35;
-----------------------------------------------------------------------------
@ 9 -112.605178158 1.14D-05 -3.42D-09 5 1 1 0
Virial theorem: -V/T = 2.008930
@ MULPOP C 0.35; O -0.35;
-----------------------------------------------------------------------------
@ 10 -112.605178158 1.72D-06 -1.32D-11 5 1 1 0
Virial theorem: -V/T = 2.008930
@ MULPOP C 0.35; O -0.35;
-----------------------------------------------------------------------------
@ 11 -112.605178158 2.92D-07 -3.13D-13 5 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -112.605178157726 2.92D-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 -20.66122165 -11.47552936 -1.34484910 -0.78925462 -0.55163754
0.31693866 0.61072051 0.66168338 1.13930395 1.32808297
1.79810565 1.88108435 2.57279246 2.93769174 3.55022442
5.87247915
2 B1 -0.52905884 0.04999134 0.65855186 1.23311832 1.42271425
3.17611628
3 B2 -0.52905884 0.04999134 0.65855186 1.23311832 1.42271425
3.17611628
4 A2 1.32808297 2.93769174
E(LUMO) : 0.04999134 au (symmetry 2)
- E(HOMO) : -0.52905884 au (symmetry 3)
------------------------------------------
gap : 0.57905018 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.035 0.009
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -112.605178157726
@ Nuclear repulsion: 17.777777777778
@ Electronic energy: -130.382955935504
@ Final gradient norm: 0.000000292343
Date and time (Linux) : Wed Oct 9 14:37:02 2019
Host name : nazare077.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :s 0.0001 0.9999 -0.0036 0.0201 -0.0018 -0.0392 0.5998
2 C :s 0.0003 0.0006 0.3307 0.8914 0.4125 0.1756 2.5525
3 C :s 0.0010 0.0027 -0.1079 -0.1623 0.1742 0.8879 -3.5596
4 C :pz 0.0004 0.0029 0.2026 0.0310 -0.6957 0.4172 -0.4609
5 C :pz 0.0005 -0.0014 -0.0732 -0.0552 0.1421 1.1210 0.3412
6 C :dxx -0.0001 -0.0010 -0.0067 -0.0010 0.0046 0.0013 0.1657
7 C :dyy -0.0001 -0.0010 -0.0067 -0.0010 0.0046 0.0013 0.1657
8 C :dzz -0.0001 -0.0002 0.0217 0.0116 -0.0305 -0.0085 0.1862
9 O :s 1.0004 0.0001 -0.0040 -0.0025 -0.0016 0.0463 0.0202
10 O :s 0.0026 0.0009 0.8707 -0.4205 0.0854 -0.2401 0.1558
11 O :s -0.0014 -0.0015 -0.0415 -0.0796 0.0645 -1.0663 0.1386
12 O :pz -0.0018 -0.0004 -0.1216 -0.4639 0.5825 0.4385 0.0791
13 O :pz 0.0018 0.0011 0.0209 0.0295 0.0033 0.5262 -0.1143
14 O :dxx -0.0006 0.0001 -0.0023 -0.0016 0.0016 0.0171 0.0015
15 O :dyy -0.0006 0.0001 -0.0023 -0.0016 0.0016 0.0171 0.0015
16 O :dzz -0.0006 -0.0002 0.0068 0.0126 -0.0108 0.0093 0.0076
Orbital 8 9 10 11 12 13 14
1 C :s -0.2108 -0.1087 0.0000 0.0443 0.1516 0.2154 0.0000
2 C :s -1.0110 -0.3657 0.0000 0.4148 0.2772 2.7258 0.0000
3 C :s 1.3531 -0.1424 -0.0000 -1.3727 -1.6196 0.0576 -0.0000
4 C :pz -1.4469 -0.4456 0.0000 -0.4657 -0.2367 -0.0758 0.0000
5 C :pz 1.8520 -0.0081 -0.0000 -0.6728 -0.9138 0.0538 -0.0000
6 C :dxx -0.0653 0.0852 0.4980 -0.1156 0.4334 -0.7237 -0.0517
7 C :dyy -0.0653 0.0852 -0.4980 -0.1156 0.4334 -0.7237 0.0517
8 C :dzz 0.0555 -0.3060 -0.0000 -0.0788 -0.5986 -0.8600 -0.0000
9 O :s 0.0576 0.1147 0.0000 -0.7210 -0.2966 0.1049 0.0000
10 O :s 0.2555 0.6665 0.0000 -2.8496 -0.9853 0.4879 0.0000
11 O :s -0.8837 -0.3143 -0.0000 4.7271 2.6901 -0.5452 -0.0000
12 O :pz -0.5288 1.0078 -0.0000 0.6020 -0.7671 -0.3490 -0.0000
13 O :pz 0.3209 -1.8189 0.0000 -1.5210 -0.0750 0.1348 0.0000
14 O :dxx 0.0314 0.0471 0.0266 -0.1201 -0.0348 0.0249 0.4999
15 O :dyy 0.0314 0.0471 -0.0266 -0.1201 -0.0348 0.0249 -0.4999
16 O :dzz -0.0331 0.0333 -0.0000 -0.2256 -0.0898 0.0127 -0.0000
Orbital 15
1 C :s 0.0553
2 C :s 0.0706
3 C :s 0.3156
4 C :pz 0.8952
5 C :pz 0.1046
6 C :dxx 0.0115
7 C :dyy 0.0115
8 C :dzz 0.5139
9 O :s 0.2936
10 O :s 1.0897
11 O :s -2.1669
12 O :pz 0.0510
13 O :pz 0.8770
14 O :dxx 0.3337
15 O :dyy 0.3337
16 O :dzz -0.6450
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 C :px -0.3638 -0.7582 1.5461 -0.0137 -0.1386 0.1025
2 C :px -0.0011 -0.2612 -1.7993 -0.2573 0.3624 0.1039
3 C :dxz -0.0481 0.0115 0.0460 0.2494 0.9821 0.4213
4 O :px -0.8111 0.4655 0.0408 -1.3752 0.3476 0.0966
5 O :px -0.0384 0.1497 0.0999 1.6460 -0.8503 -0.2909
6 O :dxz 0.0226 0.0082 -0.0233 -0.0051 -0.1421 1.0289
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 C :py -0.3638 -0.7582 1.5461 -0.0137 -0.1386 0.1025
2 C :py -0.0011 -0.2612 -1.7993 -0.2573 0.3624 0.1039
3 C :dyz -0.0481 0.0115 0.0460 0.2494 0.9821 0.4213
4 O :py -0.8111 0.4655 0.0408 -1.3752 0.3476 0.0966
5 O :py -0.0384 0.1497 0.0999 1.6460 -0.8503 -0.2909
6 O :dyz 0.0226 0.0082 -0.0233 -0.0051 -0.1421 1.0289
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2
1 C :dxy -0.9959 -0.1035
2 O :dxy -0.0533 0.9998
Total CPU time used in SIRIUS : 0.08 seconds
Total wall time used in SIRIUS : 0.02 seconds
Date and time (Linux) : Wed Oct 9 14:37:02 2019
Host name : nazare077.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 : -112.9577044241845414
Iter. 1: Coupled cluster CC2 energy : -112.9529937391835261
Iter. 2: Coupled cluster CC2 energy : -112.9761622431716717
Iter. 3: Coupled cluster CC2 energy : -112.9930871594209663
Iter. 4: Coupled cluster CC2 energy : -112.9920814222089263
Iter. 5: Coupled cluster CC2 energy : -112.9919105189230635
Iter. 6: Coupled cluster CC2 energy : -112.9921024258216278
Iter. 7: Coupled cluster CC2 energy : -112.9920796159753706
Iter. 8: Coupled cluster CC2 energy : -112.9920707173334051
Iter. 9: Coupled cluster CC2 energy : -112.9920713567575916
Iter. 10: Coupled cluster CC2 energy : -112.9920724744704330
Iter. 11: Coupled cluster CC2 energy : -112.9920727139099625
Iter. 12: Coupled cluster CC2 energy : -112.9920729954365868
Iter. 13: Coupled cluster CC2 energy : -112.9920730475135713
Iter. 14: Coupled cluster CC2 energy : -112.9920730756494720
Iter. 15: Coupled cluster CC2 energy : -112.9920730791605195
CC2 energy converged to within 0.10D-07 is -112.992073079161
Final 2-norm of the CC vector function: 3.03964850D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.6051781577
Total MP2 energy: -112.9577044242
Total CC2 energy: -112.9920730792
+--------------------------------------------+
! 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. 61
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 45
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2447180611 6.6591171826
2 0.3151924380 8.5768225294
3 0.5518966773 15.0178725290
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.747355018100606
@@ 1 2 -112.676880641202459
@@ 1 3 -112.440176401906683
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3840 %
Double Excitation Contribution : 5.6160 %
||T1||/||T2|| : 4.0996
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 | | 0.681093 |
| 3 3 | 1 1 | 61 | | -0.681093 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.115102 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.115102 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.194303
Printed all double excitations greater than 0.047396
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9938 %
Double Excitation Contribution : 10.0062 %
||T1||/||T2|| : 2.9990
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 | | 0.285234 |
| 2 2 | 1 1 | 56 | | 0.619851 |
| 3 3 | 1 1 | 61 | | 0.619851 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.119491 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.198226 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.119491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.189730
Printed all double excitations greater than 0.063265
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2062 %
Double Excitation Contribution : 6.7938 %
||T1||/||T2|| : 3.7040
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 | | 0.912769 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 45 34 | 1024 | -0.062969 |
| 1 1 1 1 | 3 1 5 4 | 47 34 | 1115 | 0.053511 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | 0.108368 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | 0.108368 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | 0.084298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9330
Printed all single excitations greater than 0.193087
Printed all double excitations greater than 0.052130
--------------------------
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. 61
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 45
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1766183717 4.8060303714
2 0.2069250943 5.6307182425
3 0.4385188226 11.9327041646
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.815454707441148
@@ 1 2 -112.785147984903375
@@ 1 3 -112.553554256578067
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4822 %
Double Excitation Contribution (+/-): 0.9800 % / 0.5377 %
||T1||/||T2|| : 8.0552
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 | | 0.692962 |
| 3 3 | 1 1 | 61 | | 0.692962 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.078664 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.198476
Printed all double excitations greater than 0.024640
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1980 %
Double Excitation Contribution (+/-): 0.3220 % / 1.4800 %
||T1||/||T2|| : 7.3820
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 | | 0.693839 |
| 3 3 | 1 1 | 61 | | -0.693839 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | -0.091725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.198190
Printed all double excitations greater than 0.026848
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5741 %
Double Excitation Contribution (+/-): 0.4637 % / 0.9622 %
||T1||/||T2|| : 8.3146
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 | | 0.953199 |
| 1 1 | 3 5 | 47 | | -0.255221 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 4 | 56 34 | (+) 1574 | 0.036786 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.046314 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | (+) 1864 | 0.036786 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.046314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.198569
Printed all double excitations greater than 0.023882
*******************************************************************************
--------------------------
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 0.2379216800 6.4741782459
2 0.4544036301 12.3649517648
3 0.5143065845 13.9949940714
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.754151399178440
@@ 2 2 -112.537669449068275
@@ 2 3 -112.477766494701243
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4742 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2335 %
Double Excitation Contribution : 5.7665 %
||T1||/||T2|| : 4.0425
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 | | 0.956428 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.126976 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.106461 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.071194 |
| 1 1 2 1 | 9 5 1 3 | 34 27 | 1022 | 0.050351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.194148
Printed all double excitations greater than 0.048027
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5717 %
Double Excitation Contribution : 11.4283 %
||T1||/||T2|| : 2.7839
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 | | -0.273893 |
| 2 1 | 1 4 | 16 | | 0.880941 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 5 2 | 22 19 | 706 | 0.073944 |
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.079171 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.201393 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.160556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.188225
Printed all double excitations greater than 0.067611
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.9950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5730 %
Double Excitation Contribution : 5.4270 %
||T1||/||T2|| : 4.1745
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 | | 0.932173 |
| 1 2 | 3 1 | 28 | | -0.200664 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.124244 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.103772 |
| 1 1 2 1 | 11 11 1 4 | 36 44 | 1670 | 0.053385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.194497
Printed all double excitations greater than 0.046592
*******************************************************************************
--------------------------
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 0.1812113945 4.9310128783
2 0.3642516226 9.9117908527
3 0.4709414142 12.8149677609
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.810861684685122
@@ 2 2 -112.627821456523449
@@ 2 3 -112.521131665006521
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7729 %
Double Excitation Contribution (+/-): 0.3641 % / 0.8630 %
||T1||/||T2|| : 8.9717
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 | | 0.972947 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.035750 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.036154 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.047095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.198769
Printed all double excitations greater than 0.022155
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2216 %
Double Excitation Contribution (+/-): 0.7387 % / 2.0397 %
||T1||/||T2|| : 5.9154
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 | | 0.958255 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.036771 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.059578 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.057814 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.075583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.197202
Printed all double excitations greater than 0.033337
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8150 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5183 %
Double Excitation Contribution (+/-): 0.3677 % / 1.1140 %
||T1||/||T2|| : 8.1541
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 | | 0.954238 |
| 1 2 | 3 1 | 28 | | -0.239580 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 1 2 5 | 9 45 | (-) 1681 | 0.056120 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | (+) 1686 | -0.042861 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | (-) 1686 | 0.049697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.198513
Printed all double excitations greater than 0.024345
*******************************************************************************
--------------------------
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 0.2379216800 6.4741782459
2 0.4544036301 12.3649517648
3 0.5143065845 13.9949940714
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.754151399178440
@@ 3 2 -112.537669449068275
@@ 3 3 -112.477766494701243
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4742 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2335 %
Double Excitation Contribution : 5.7665 %
||T1||/||T2|| : 4.0425
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 | | 0.956428 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.106461 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.126976 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.071194 |
| 1 1 3 1 | 7 5 1 3 | 34 27 | 1022 | 0.050351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.194148
Printed all double excitations greater than 0.048027
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5717 %
Double Excitation Contribution : 11.4283 %
||T1||/||T2|| : 2.7839
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 | | -0.273893 |
| 3 1 | 1 4 | 16 | | 0.880941 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.079171 |
| 4 1 2 1 | 2 8 1 2 | 27 19 | 711 | 0.073944 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.160556 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.201393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.188225
Printed all double excitations greater than 0.067611
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.9950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5730 %
Double Excitation Contribution : 5.4270 %
||T1||/||T2|| : 4.1745
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 | | 0.932173 |
| 1 3 | 3 1 | 30 | | -0.200664 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 4 3 5 | 14 48 | 1800 | 0.053385 |
| 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.103772 |
| 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.124244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.194497
Printed all double excitations greater than 0.046592
*******************************************************************************
--------------------------
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 0.1812113945 4.9310128783
2 0.3642516226 9.9117908527
3 0.4709414142 12.8149677609
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.810861684685122
@@ 3 2 -112.627821456523449
@@ 3 3 -112.521131665006521
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7729 %
Double Excitation Contribution (+/-): 0.3641 % / 0.8630 %
||T1||/||T2|| : 8.9717
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 | | 0.972947 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.047095 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.035750 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.036154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.198769
Printed all double excitations greater than 0.022155
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2216 %
Double Excitation Contribution (+/-): 0.7387 % / 2.0397 %
||T1||/||T2|| : 5.9154
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 | | 0.958255 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.036771 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.075583 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | -0.059578 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.057814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.197202
Printed all double excitations greater than 0.033337
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8150 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5183 %
Double Excitation Contribution (+/-): 0.3677 % / 1.1140 %
||T1||/||T2|| : 8.1541
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 | | 0.954238 |
| 1 3 | 3 1 | 30 | | -0.239580 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 4 5 5 | 25 48 | (-) 1811 | 0.049697 |
| 1 1 3 1 | 3 4 1 5 | 30 48 | (-) 1816 | 0.056120 |
| 2 1 3 2 | 1 5 1 1 | 16 30 | (+) 3066 | 0.042861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.198513
Printed all double excitations greater than 0.024345
*******************************************************************************
--------------------------
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. 16
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2326727071 6.3313464280
2 0.2447200023 6.6591700054
3 0.7949806774 21.6325246534
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.759400372064150
@@ 4 2 -112.747353076897951
@@ 4 3 -112.197092401717470
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3313 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1204 %
Double Excitation Contribution : 6.8796 %
||T1||/||T2|| : 3.6791
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 | | 0.676321 |
| 3 2 | 1 1 | 11 | | -0.676302 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.102437 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.102437 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.102440 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.102440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.192998
Printed all double excitations greater than 0.052458
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7508 %
Double Excitation Contribution : 8.2492 %
||T1||/||T2|| : 3.3350
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 | | 0.671512 |
| 3 2 | 1 1 | 11 | | 0.671537 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.117522 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.109448 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.109443 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.117518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.191573
Printed all double excitations greater than 0.057443
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.6325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.4740 %
Double Excitation Contribution : 12.5260 %
||T1||/||T2|| : 2.6426
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 | | 0.651190 |
| 3 2 | 2 1 | 12 | | 0.651204 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 1 6 1 4 | 11 39 | 2215 | -0.142841 |
| 2 1 3 1 | 1 6 1 4 | 16 39 | 2220 | -0.141737 |
| 2 1 3 1 | 1 11 1 5 | 16 55 | 2540 | -0.141736 |
| 4 2 1 2 | 1 1 1 1 | 1 56 | 2545 | -0.142840 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.187055
Printed all double excitations greater than 0.070784
*******************************************************************************
--------------------------
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. 16
Start vector guessed from diagonal
... selected element no. 11
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 0.2069226147 5.6306507703
2 0.2290934958 6.2339511340
3 0.7962019006 21.6657558248
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.785150464463371
@@ 4 2 -112.762979583370225
@@ 4 3 -112.195871178602900
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1980 %
Double Excitation Contribution (+/-): 0.3220 % / 1.4800 %
||T1||/||T2|| : 7.3819
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 | | 0.693826 |
| 3 2 | 1 1 | 11 | | 0.693852 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.047918 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.043809 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.043797 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.047923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.198190
Printed all double excitations greater than 0.026848
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7649 %
Double Excitation Contribution (+/-): 0.3528 % / 1.8823 %
||T1||/||T2|| : 6.6137
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 | | -0.692983 |
| 3 2 | 1 1 | 11 | | 0.692987 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.056373 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.048077 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.048075 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.056380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.197752
Printed all double excitations greater than 0.029900
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.6658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9881 %
Double Excitation Contribution (+/-): 0.9641 % / 3.0478 %
||T1||/||T2|| : 4.8914
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 | | 0.683143 |
| 3 2 | 2 1 | 12 | | 0.683058 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 3 1 4 | 12 36 | (+) 2156 | 0.049939 |
| 3 1 2 1 | 1 6 1 4 | 11 39 | (-) 2215 | 0.071074 |
| 2 1 3 1 | 1 6 1 4 | 16 39 | (-) 2220 | 0.070508 |
| 2 1 3 1 | 1 11 1 5 | 16 55 | (+) 2540 | -0.049947 |
| 2 1 3 1 | 1 11 1 5 | 16 55 | (-) 2540 | 0.070519 |
| 4 2 1 2 | 1 1 1 1 | 1 56 | (-) 2545 | 0.071084 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.195947
Printed all double excitations greater than 0.040059
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 : -112.9920730791605195
Iter. 1: Coupled cluster CCSD energy : -112.9168508034748157
Iter. 2: Coupled cluster CCSD energy : -112.9417021809553177
Iter. 3: Coupled cluster CCSD energy : -112.9494135891019937
Iter. 4: Coupled cluster CCSD energy : -112.9497912298670883
Iter. 5: Coupled cluster CCSD energy : -112.9495256521059474
Iter. 6: Coupled cluster CCSD energy : -112.9492861602972908
Iter. 7: Coupled cluster CCSD energy : -112.9491964431759357
Iter. 8: Coupled cluster CCSD energy : -112.9491854572555667
Iter. 9: Coupled cluster CCSD energy : -112.9491800111382673
Iter. 10: Coupled cluster CCSD energy : -112.9491820406246347
Iter. 11: Coupled cluster CCSD energy : -112.9491807798651593
Iter. 12: Coupled cluster CCSD energy : -112.9491806432387477
Iter. 13: Coupled cluster CCSD energy : -112.9491806249466919
Iter. 14: Coupled cluster CCSD energy : -112.9491806134760878
Iter. 15: Coupled cluster CCSD energy : -112.9491805997121503
Iter. 16: Coupled cluster CCSD energy : -112.9491806027870666
CCSD energy converged to within 0.10D-07 is -112.949180602787
Final 2-norm of the CC vector function: 2.74467209D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.6051781577
Total RSTAR energy: -112.9920730792
Total CCSD energy: -112.9491806028
+--------------------------------------------+
! 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 0.2022404604 5.5032428695
2 0.3387266765 9.2172217356
3 0.5649185112 15.3722146569
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.746940142430944
@@ 1 2 -112.610453926316083
@@ 1 3 -112.384262091539000
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5032 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4126 %
Double Excitation Contribution : 7.5874 %
||T1||/||T2|| : 3.4899
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 | | 0.673933 |
| 3 3 | 1 1 | 61 | | -0.673933 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.143426 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.143426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.192263
Printed all double excitations greater than 0.055091
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4413 %
Double Excitation Contribution : 8.5587 %
||T1||/||T2|| : 3.2687
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 | | 0.379633 |
| 1 1 | 3 5 | 47 | | -0.192347 |
| 2 2 | 1 1 | 56 | | 0.594523 |
| 3 3 | 1 1 | 61 | | 0.594523 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.127338 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.123494 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.127338 |
| 2 3 3 2 | 1 1 1 1 | 16 11 | 3758 | -0.089702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.191250
Printed all double excitations greater than 0.058510
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.2428 %
Double Excitation Contribution : 23.7572 %
||T1||/||T2|| : 1.7914
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 | | 0.779093 |
| 2 2 | 1 1 | 56 | | -0.214391 |
| 3 3 | 1 1 | 61 | | -0.214391 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.221852 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.221852 |
| 2 3 3 2 | 1 1 1 1 | 16 11 | 3758 | 0.119042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9008
Printed all single excitations greater than 0.174634
Printed all double excitations greater than 0.097483
--------------------------
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 0.1428627192 3.8874923413
2 0.1742398682 4.7413079975
3 0.4279449434 11.6449742761
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.806317883592754
@@ 1 2 -112.774940734614702
@@ 1 3 -112.521235659369111
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6516 %
Double Excitation Contribution (+/-): 0.7277 % / 0.6208 %
||T1||/||T2|| : 8.5534
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 | | 0.693407 |
| 3 3 | 1 1 | 61 | | 0.693407 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.065482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.198647
Printed all double excitations greater than 0.023224
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.7413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1858 %
Double Excitation Contribution (+/-): 0.1994 % / 1.6148 %
||T1||/||T2|| : 7.3568
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 | | 0.693939 |
| 3 3 | 1 1 | 61 | | -0.693939 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | -0.094991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.198178
Printed all double excitations greater than 0.026938
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.6450 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3178 %
Double Excitation Contribution (+/-): 0.2570 % / 1.4252 %
||T1||/||T2|| : 7.6451
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 | | 0.943734 |
| 1 1 | 3 5 | 47 | | -0.286380 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.045090 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.045090 |
| 2 2 1 1 | 1 1 5 4 | 21 16 | (-) 2371 | 0.033598 |
| 3 3 1 1 | 1 1 5 4 | 21 16 | (-) 3112 | 0.033598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.198311
Printed all double excitations greater than 0.025940
*******************************************************************************
--------------------------
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 0.2255249677 6.1368465444
2 0.4199027420 11.4261348436
3 0.4797561495 13.0548289107
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.723655635111186
@@ 2 2 -112.529277860778464
@@ 2 3 -112.469424453301855
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1368 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2739 %
Double Excitation Contribution : 5.7261 %
||T1||/||T2|| : 4.0576
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 | | 0.955233 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.115368 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.078632 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.075565 |
| 1 1 2 1 | 9 5 1 3 | 34 27 | 1022 | 0.049574 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.055986 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.194189
Printed all double excitations greater than 0.047859
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4261 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 63.2143 %
Double Excitation Contribution : 36.7857 %
||T1||/||T2|| : 1.3109
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 | | -0.276134 |
| 2 1 | 1 4 | 16 | | 0.731633 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.149265 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.429103 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.182162 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.258353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.159015
Printed all double excitations greater than 0.121302
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.2891 %
Double Excitation Contribution : 12.7109 %
||T1||/||T2|| : 2.6205
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 | | 0.885149 |
| 1 2 | 3 1 | 28 | | -0.231369 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.150767 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.089198 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.086455 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.081815 |
| 4 3 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.128567 |
| 2 3 3 1 | 1 5 1 4 | 16 20 | 2866 | -0.098910 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.133207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.186857
Printed all double excitations greater than 0.071305
*******************************************************************************
--------------------------
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 0.1654618341 4.5024455395
2 0.3511603572 9.5555593980
3 0.4303774364 11.7111657759
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.783718768699060
@@ 2 2 -112.598020245625179
@@ 2 3 -112.518803166433628
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6778 %
Double Excitation Contribution (+/-): 0.2208 % / 1.1014 %
||T1||/||T2|| : 8.6390
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 | | 0.973017 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.027379 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.044783 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.034711 |
| 4 1 1 3 | 2 3 3 1 | 6 30 | (-) 3056 | -0.026366 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.028887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.198673
Printed all double excitations greater than 0.022997
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3433 %
Double Excitation Contribution (+/-): 0.4427 % / 4.2140 %
||T1||/||T2|| : 4.5248
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 | | 0.943198 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.049721 |
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.049440 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.053325 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.112559 |
| 4 1 1 3 | 2 3 3 1 | 6 30 | (-) 3056 | -0.061614 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.107774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.195288
Printed all double excitations greater than 0.043159
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.7112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4194 %
Double Excitation Contribution (+/-): 0.6376 % / 4.9430 %
||T1||/||T2|| : 4.1133
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 | | 0.927907 |
| 1 2 | 3 1 | 28 | | -0.267082 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.072741 |
| 2 1 1 1 | 4 1 2 5 | 9 45 | (-) 1681 | 0.075527 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | (-) 1686 | 0.048862 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.104280 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | -0.058227 |
| 4 1 1 3 | 2 3 3 1 | 6 30 | (-) 3056 | 0.054623 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.108661 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.194339
Printed all double excitations greater than 0.047247
*******************************************************************************
--------------------------
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 0.2255249677 6.1368465444
2 0.4199027420 11.4261348436
3 0.4797561495 13.0548289107
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.723655635111186
@@ 3 2 -112.529277860778464
@@ 3 3 -112.469424453301855
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1368 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2739 %
Double Excitation Contribution : 5.7261 %
||T1||/||T2|| : 4.0576
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 | | 0.955233 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.078632 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.115368 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.075565 |
| 1 1 3 1 | 7 5 1 3 | 34 27 | 1022 | 0.049574 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.055986 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.194189
Printed all double excitations greater than 0.047859
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4261 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 63.2143 %
Double Excitation Contribution : 36.7857 %
||T1||/||T2|| : 1.3109
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 | | -0.276134 |
| 3 1 | 1 4 | 16 | | 0.731633 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.149265 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.182162 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.429103 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.258353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.159015
Printed all double excitations greater than 0.121302
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.2891 %
Double Excitation Contribution : 12.7109 %
||T1||/||T2|| : 2.6205
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 | | 0.885149 |
| 1 3 | 3 1 | 30 | | -0.231369 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.089198 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.081815 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.086455 |
| 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.150767 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.133207 |
| 4 1 1 2 | 2 5 3 1 | 6 30 | 3056 | -0.098910 |
| 3 1 2 2 | 1 5 1 1 | 11 30 | 3061 | -0.128567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.186857
Printed all double excitations greater than 0.071305
*******************************************************************************
--------------------------
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 0.1654618341 4.5024455395
2 0.3511603572 9.5555593980
3 0.4303774364 11.7111657759
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.783718768699060
@@ 3 2 -112.598020245625165
@@ 3 3 -112.518803166433628
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6778 %
Double Excitation Contribution (+/-): 0.2208 % / 1.1014 %
||T1||/||T2|| : 8.6390
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 | | 0.973017 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.044783 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.034711 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.028887 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.027379 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (-) 2866 | -0.026366 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.198673
Printed all double excitations greater than 0.022997
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3433 %
Double Excitation Contribution (+/-): 0.4427 % / 4.2140 %
||T1||/||T2|| : 4.5248
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 | | 0.943198 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.049721 |
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.049440 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.112559 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.053325 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.107774 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (-) 2866 | -0.061614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.195288
Printed all double excitations greater than 0.043159
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.7112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4194 %
Double Excitation Contribution (+/-): 0.6376 % / 4.9430 %
||T1||/||T2|| : 4.1133
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 | | 0.927907 |
| 1 3 | 3 1 | 30 | | -0.267082 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.072741 |
| 3 1 1 1 | 5 4 5 5 | 25 48 | (-) 1811 | 0.048862 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | -0.104280 |
| 1 1 3 1 | 3 4 1 5 | 30 48 | (-) 1816 | 0.075527 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | 0.058227 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.108661 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (-) 2866 | 0.054623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.194339
Printed all double excitations greater than 0.047247
*******************************************************************************
--------------------------
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 0.1988789603 5.4117718011
2 0.2022387149 5.5031953739
3 0.5572372549 15.1631970387
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.750301642448164
@@ 4 2 -112.746941887863628
@@ 4 3 -112.391943347906562
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6523 %
Double Excitation Contribution : 8.3477 %
||T1||/||T2|| : 3.3135
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 | | 0.671052 |
| 3 2 | 1 1 | 11 | | -0.671052 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.119338 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.119338 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.119338 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.119338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.191470
Printed all double excitations greater than 0.057785
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5032 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5695 %
Double Excitation Contribution : 11.4305 %
||T1||/||T2|| : 2.7836
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 | | 0.659771 |
| 3 2 | 1 1 | 11 | | 0.659771 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.146597 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.134232 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.134232 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.146597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.188223
Printed all double excitations greater than 0.067618
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7333 %
Double Excitation Contribution : 99.2667 %
||T1||/||T2|| : 0.0859
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 | | 0.023269 |
| 3 2 | 1 1 | 11 | | 0.023269 |
| 4 1 | 1 5 | 9 | | -0.077511 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 16 16 | 586 | 0.214066 |
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.943277 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.017127
Printed all double excitations greater than 0.199265
*******************************************************************************
--------------------------
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 0.1742436230 4.7414101721
2 0.1907897272 5.1916525708
3 0.5098475847 13.8736585162
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.774936979766892
@@ 4 2 -112.758390875561489
@@ 4 3 -112.439333018071380
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1860 %
Double Excitation Contribution (+/-): 0.1994 % / 1.6146 %
||T1||/||T2|| : 7.3572
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 | | 0.693939 |
| 3 2 | 1 1 | 11 | | 0.693939 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.053381 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.041599 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.041599 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.053381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.198178
Printed all double excitations greater than 0.026937
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.1917 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4032 %
Double Excitation Contribution (+/-): 0.1953 % / 2.4015 %
||T1||/||T2|| : 6.1245
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 | | -0.691857 |
| 3 2 | 1 1 | 11 | | 0.691857 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.067944 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.049283 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.049283 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.067944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.197386
Printed all double excitations greater than 0.032229
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8737 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5807 %
Double Excitation Contribution (+/-): 7.2008 % / 92.2185 %
||T1||/||T2|| : 0.0764
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 | | -0.053303 |
| 3 2 | 1 1 | 11 | | 0.053303 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 16 16 | (-) 586 | -0.217027 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | 0.253503 |
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.902306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.015241
Printed all double excitations greater than 0.199418
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 : -112.9491806027870666
Iter. 1: Coupled cluster CC3 energy : -112.9852734606671021
Iter. 2: Coupled cluster CC3 energy : -112.9794484230895790
Iter. 3: Coupled cluster CC3 energy : -112.9814421490693377
Iter. 4: Coupled cluster CC3 energy : -112.9821211355391739
Iter. 5: Coupled cluster CC3 energy : -112.9820998757805341
Iter. 6: Coupled cluster CC3 energy : -112.9821541681598660
Iter. 7: Coupled cluster CC3 energy : -112.9821535833836208
Iter. 8: Coupled cluster CC3 energy : -112.9821556798008402
Iter. 9: Coupled cluster CC3 energy : -112.9821554983142420
Iter. 10: Coupled cluster CC3 energy : -112.9821555698990494
Iter. 11: Coupled cluster CC3 energy : -112.9821555877313131
Iter. 12: Coupled cluster CC3 energy : -112.9821556519048045
Iter. 13: Coupled cluster CC3 energy : -112.9821556548555037
CC3 energy converged to within 0.10D-07 is -112.982155654856
Final 2-norm of the CC vector function: 8.64844316D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.6051781577
Total RSTAR energy: -112.9491806028
Total CC3 energy: -112.9821556549
+--------------------------------------------+
! 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= 0.564919
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2118853110 5.7656926054
2 0.3396055968 9.2411383749
3 0.4763778397 12.9629004259
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.770270343880753
@@ 1 2 -112.642550058035553
@@ 1 3 -112.505777815127772
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7657 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0840 %
Double Excitation Contribution : 10.9160 %
||T1||/||T2|| : 2.8567
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 | | 0.661739 |
| 3 3 | 1 1 | 61 | | -0.661739 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.181335 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.181335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.188769
Printed all double excitations greater than 0.066079
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.9530 %
Double Excitation Contribution : 20.0470 %
||T1||/||T2|| : 1.9971
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 | | 0.387638 |
| 1 1 | 3 5 | 47 | | -0.188464 |
| 2 2 | 1 1 | 56 | | 0.541374 |
| 3 3 | 1 1 | 61 | | 0.541374 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.201414 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.234170 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.201414 |
| 2 3 3 2 | 1 1 1 1 | 16 11 | 3758 | -0.143794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.178833
Printed all double excitations greater than 0.089548
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2883 %
Double Excitation Contribution : 98.7117 %
||T1||/||T2|| : 0.1142
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 5 4 | 38 | | -0.023433 |
| 1 1 | 5 5 | 49 | | 0.084262 |
| 2 2 | 1 1 | 56 | | 0.050816 |
| 3 3 | 1 1 | 61 | | -0.050817 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.656872 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.656872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9358
Printed all single excitations greater than 0.022701
Printed all double excitations greater than 0.198708
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= 0.476378
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.212485 5.782004
2 0.338038 9.198483
3 0.480236 13.067887
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= 0.480236
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.212455 5.781192
2 0.338088 9.199845
3 0.480076 13.063536
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= 0.480076
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.212455 5.781201
2 0.338088 9.199843
3 0.480083 13.063714
Converged root to diff. -0.000007 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.502072987388487
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7812 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4360 %
Double Excitation Contribution : 10.5640 %
||T1||/||T2|| : 2.9097
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 | | 0.663086 |
| 3 3 | 1 1 | 61 | | -0.663086 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.177293 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.177293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.189141
Printed all double excitations greater than 0.065005
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.8461 %
Double Excitation Contribution : 18.1539 %
||T1||/||T2|| : 2.1233
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 | | 0.383108 |
| 1 1 | 3 5 | 47 | | -0.188070 |
| 2 2 | 1 1 | 56 | | 0.551965 |
| 3 3 | 1 1 | 61 | | 0.551965 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.191717 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.213171 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.191717 |
| 2 3 3 2 | 1 1 1 1 | 16 11 | 3758 | -0.143350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.180938
Printed all double excitations greater than 0.085215
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2748 %
Double Excitation Contribution : 98.7252 %
||T1||/||T2|| : 0.1136
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 5 4 | 38 | | -0.023426 |
| 1 1 | 5 5 | 49 | | 0.085247 |
| 2 2 | 1 1 | 56 | | 0.049316 |
| 3 3 | 1 1 | 61 | | -0.049316 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.656935 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.656934 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9358
Printed all single excitations greater than 0.022581
Printed all double excitations greater than 0.198721
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= 0.338088
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.213306 5.804357
2 0.336841 9.165903
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= 0.336841
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.213308 5.804413
2 0.336841 9.165897
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.645315140128091
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8990 %
Double Excitation Contribution : 10.1010 %
||T1||/||T2|| : 2.9833
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 | | 0.664847 |
| 3 3 | 1 1 | 61 | | -0.664847 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.171918 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.171918 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.189630
Printed all double excitations greater than 0.063564
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.9267 %
Double Excitation Contribution : 16.0733 %
||T1||/||T2|| : 2.2851
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 | | 0.378131 |
| 1 1 | 3 5 | 47 | | -0.187525 |
| 2 2 | 1 1 | 56 | | 0.563343 |
| 3 3 | 1 1 | 61 | | 0.563343 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.180025 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.189566 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.180025 |
| 2 3 3 2 | 1 1 1 1 | 16 11 | 3758 | -0.141134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.183223
Printed all double excitations greater than 0.080183
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.213308
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.213972 5.822479
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.213972
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.213971 5.822453
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.768184446010906
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2210 %
Double Excitation Contribution : 9.7790 %
||T1||/||T2|| : 3.0374
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 | | 0.666070 |
| 3 3 | 1 1 | 61 | | -0.666070 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.168129 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.168129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.189969
Printed all double excitations greater than 0.062543
--------------------------
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= 0.427945
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1610676062 4.3828725159
2 0.1893019859 5.1511690691
3 0.4196718563 11.4198521232
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.821088048663412
@@ 1 2 -112.792853668991484
@@ 1 3 -112.562483798579976
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3829 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9099 %
Double Excitation Contribution (+/-): 1.3917 % / 0.6984 %
||T1||/||T2|| : 6.8443
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 | | 0.690910 |
| 3 3 | 1 1 | 61 | | 0.690910 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.099236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.197899
Printed all double excitations greater than 0.028914
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.1512 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1443 %
Double Excitation Contribution (+/-): 0.2093 % / 2.6463 %
||T1||/||T2|| : 5.8325
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 | | 0.690332 |
| 3 3 | 1 1 | 61 | | -0.690332 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | -0.132043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.197124
Printed all double excitations greater than 0.033797
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.4199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6986 %
Double Excitation Contribution (+/-): 0.3138 % / 1.9877 %
||T1||/||T2|| : 6.5154
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 | | 0.943810 |
| 1 1 | 3 5 | 47 | | -0.268865 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.052278 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.052278 |
| 2 2 1 1 | 1 1 5 4 | 21 16 | (-) 2371 | 0.044061 |
| 3 3 1 1 | 1 1 5 4 | 21 16 | (-) 3112 | 0.044061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.197685
Printed all double excitations greater than 0.030341
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= 0.419672
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161030 4.381844
2 0.189302 5.151182
3 0.419746 11.421882
Converged root to diff. -0.000075 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.562409189157009
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9194 %
Double Excitation Contribution (+/-): 1.3825 % / 0.6981 %
||T1||/||T2|| : 6.8603
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 | | 0.690945 |
| 3 3 | 1 1 | 61 | | 0.690945 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.098826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.197908
Printed all double excitations greater than 0.028848
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.1512 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1563 %
Double Excitation Contribution (+/-): 0.2092 % / 2.6346 %
||T1||/||T2|| : 5.8451
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 | | 0.690377 |
| 3 3 | 1 1 | 61 | | -0.690377 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | -0.131655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.197136
Printed all double excitations greater than 0.033727
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.4219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7005 %
Double Excitation Contribution (+/-): 0.3133 % / 1.9861 %
||T1||/||T2|| : 6.5183
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 | | 0.943825 |
| 1 1 | 3 5 | 47 | | -0.268876 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.052240 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.052240 |
| 2 2 1 1 | 1 1 5 4 | 21 16 | (-) 2371 | 0.044042 |
| 3 3 1 1 | 1 1 5 4 | 21 16 | (-) 3112 | 0.044042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.197687
Printed all double excitations greater than 0.030328
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= 0.189302
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160263 4.360984
2 0.189375 5.153157
Converged root to diff. -0.000073 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.792780628780434
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1241 %
Double Excitation Contribution (+/-): 1.1814 % / 0.6945 %
||T1||/||T2|| : 7.2325
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 | | 0.691698 |
| 3 3 | 1 1 | 61 | | 0.691698 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.089236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.198115
Printed all double excitations greater than 0.027392
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.1532 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4223 %
Double Excitation Contribution (+/-): 0.2082 % / 2.3695 %
||T1||/||T2|| : 6.1478
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 | | 0.691369 |
| 3 3 | 1 1 | 61 | | -0.691369 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | -0.122359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.197406
Printed all double excitations greater than 0.032110
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.160263
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160183 4.358797
Converged root to diff. 0.000080 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.821972800851711
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3588 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1429 %
Double Excitation Contribution (+/-): 1.1628 % / 0.6944 %
||T1||/||T2|| : 7.2695
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 | | 0.691765 |
| 3 3 | 1 1 | 61 | | 0.691765 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.088293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.198134
Printed all double excitations greater than 0.027255
*******************************************************************************
--------------------------
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= 0.479756
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2259897631 6.1494942706
2 0.3799674758 10.3394409718
3 0.4722423793 12.8503688235
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.756165891778139
@@ 2 2 -112.602188179036304
@@ 2 3 -112.509913275548570
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8778 %
Double Excitation Contribution : 8.1222 %
||T1||/||T2|| : 3.3633
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 | | 0.946337 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.151597 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.110214 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.083891 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.067523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.191706
Printed all double excitations greater than 0.056999
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 38.9542 %
Double Excitation Contribution : 61.0458 %
||T1||/||T2|| : 0.7988
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 | | 0.604151 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.569265 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.275627 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.365739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9480
Printed all single excitations greater than 0.124827
Printed all double excitations greater than 0.156264
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 49.6018 %
Double Excitation Contribution : 50.3982 %
||T1||/||T2|| : 0.9921
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 | | 0.659795 |
| 1 2 | 3 1 | 28 | | -0.164881 |
| 2 1 | 1 4 | 16 | | -0.173238 |
+-----------------------------------------------------------------------------+
| 4 3 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.501075 |
| 2 3 3 1 | 1 5 1 4 | 16 20 | 2866 | -0.195527 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.348789 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9505
Printed all single excitations greater than 0.140857
Printed all double excitations greater than 0.141983
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= 0.472242
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226041 6.150891
2 0.380225 10.346447
3 0.472408 12.854863
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= 0.472408
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226040 6.150857
2 0.380218 10.346270
3 0.472404 12.854776
Converged root to diff. 0.000003 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -112.509751325118103
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8996 %
Double Excitation Contribution : 8.1004 %
||T1||/||T2|| : 3.3682
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 | | 0.946440 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.151345 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.109963 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.083860 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.067296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.191729
Printed all double excitations greater than 0.056923
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 39.0365 %
Double Excitation Contribution : 60.9635 %
||T1||/||T2|| : 0.8002
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 | | 0.604719 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.568716 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.274956 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.365730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9479
Printed all single excitations greater than 0.124958
Printed all double excitations greater than 0.156158
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 50.0332 %
Double Excitation Contribution : 49.9668 %
||T1||/||T2|| : 1.0007
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 | | 0.663472 |
| 1 2 | 3 1 | 28 | | -0.165875 |
| 2 1 | 1 4 | 16 | | -0.170712 |
+-----------------------------------------------------------------------------+
| 4 3 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.498371 |
| 2 3 3 1 | 1 5 1 4 | 16 20 | 2866 | -0.195238 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.346558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9505
Printed all single excitations greater than 0.141468
Printed all double excitations greater than 0.141374
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= 0.380218
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226656 6.167618
2 0.383148 10.425999
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= 0.383148
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226637 6.167101
2 0.383060 10.423592
Converged root to diff. 0.000088 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.599095688056565
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1287 %
Double Excitation Contribution : 7.8713 %
||T1||/||T2|| : 3.4212
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 | | 0.947509 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.148585 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.107211 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.083549 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.064985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.191967
Printed all double excitations greater than 0.056112
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4236 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 39.9193 %
Double Excitation Contribution : 60.0807 %
||T1||/||T2|| : 0.8151
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 | | 0.610636 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.562970 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.267331 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.365549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9460
Printed all single excitations greater than 0.126363
Printed all double excitations greater than 0.155024
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.226637
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.227635 6.194258
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.227635
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.227629 6.194108
Converged root to diff. 0.000006 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.754526370998477
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4433 %
Double Excitation Contribution : 7.5567 %
||T1||/||T2|| : 3.4976
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 | | 0.948940 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.144645 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.103372 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.083043 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.061822 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.192295
Printed all double excitations greater than 0.054979
*******************************************************************************
--------------------------
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= 0.430377
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1644676537 4.4753925159
2 0.3349532666 9.1145420311
3 0.3882687794 10.5653309318
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.817688001121113
@@ 2 2 -112.647202388209834
@@ 2 3 -112.593886875499777
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4754 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0107 %
Double Excitation Contribution (+/-): 0.3414 % / 1.6478 %
||T1||/||T2|| : 7.0193
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 | | 0.965828 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.039921 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.060990 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.042074 |
| 4 1 1 3 | 2 3 3 1 | 6 30 | (-) 3056 | -0.036866 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.046917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.198001
Printed all double excitations greater than 0.028208
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.1081 %
Double Excitation Contribution (+/-): 2.3178 % / 13.5741 %
||T1||/||T2|| : 2.3005
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 | | 0.870069 |
| 2 1 | 1 5 | 21 | | -0.233873 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.090683 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.140486 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.208702 |
| 4 1 1 3 | 2 3 3 1 | 6 30 | (-) 3056 | -0.100571 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.238458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.183421
Printed all double excitations greater than 0.079729
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5653 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 40.4086 %
Double Excitation Contribution (+/-): 9.2250 % / 50.3664 %
||T1||/||T2|| : 0.8235
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 | | -0.227833 |
| 2 1 | 1 4 | 16 | | -0.571787 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.454914 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.269628 |
| 4 1 1 3 | 2 3 3 1 | 6 30 | (-) 3056 | -0.159033 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.462128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9473
Printed all single excitations greater than 0.127135
Printed all double excitations greater than 0.154391
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= 0.388269
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.164861 4.486083
2 0.335825 9.138271
3 0.389669 10.603425
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= 0.389669
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.164850 4.485790
2 0.335799 9.137565
3 0.389626 10.602259
Converged root to diff. 0.000043 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -112.592529810383184
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0307 %
Double Excitation Contribution (+/-): 0.3379 % / 1.6314 %
||T1||/||T2|| : 7.0555
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 | | 0.966090 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.039522 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.060549 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.041705 |
| 4 1 1 3 | 2 3 3 1 | 6 30 | (-) 3056 | -0.036674 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.046532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.198021
Printed all double excitations greater than 0.028066
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.5262 %
Double Excitation Contribution (+/-): 2.2072 % / 13.2666 %
||T1||/||T2|| : 2.3372
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 | | 0.873585 |
| 2 1 | 1 5 | 21 | | -0.228893 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.089309 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.136811 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.205382 |
| 4 1 1 3 | 2 3 3 1 | 6 30 | (-) 3056 | -0.100259 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.235759 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.183876
Printed all double excitations greater than 0.078673
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 40.2308 %
Double Excitation Contribution (+/-): 9.3314 % / 50.4378 %
||T1||/||T2|| : 0.8204
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 | | -0.235165 |
| 2 1 | 1 4 | 16 | | -0.566956 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.452943 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.271304 |
| 4 1 1 3 | 2 3 3 1 | 6 30 | (-) 3056 | -0.161701 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.464432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9473
Printed all single excitations greater than 0.126856
Printed all double excitations greater than 0.154621
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= 0.335799
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.165330 4.498847
2 0.336843 9.165964
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= 0.336843
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.165323 4.498668
2 0.336826 9.165506
Converged root to diff. 0.000017 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.645329514886257
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0543 %
Double Excitation Contribution (+/-): 0.3338 % / 1.6120 %
||T1||/||T2|| : 7.0989
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 | | 0.966402 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.039046 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.060005 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.041277 |
| 4 1 1 3 | 2 3 3 1 | 6 30 | (-) 3056 | -0.036448 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.046098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.198045
Printed all double excitations greater than 0.027898
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.0243 %
Double Excitation Contribution (+/-): 2.0812 % / 12.8945 %
||T1||/||T2|| : 2.3827
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 | | 0.877676 |
| 2 1 | 1 5 | 21 | | -0.223057 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.087649 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.132499 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.201420 |
| 4 1 1 3 | 2 3 3 1 | 6 30 | (-) 3056 | -0.099810 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.232364 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.184417
Printed all double excitations greater than 0.077397
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.165323
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.166704 4.536247
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.166704
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.166698 4.536070
Converged root to diff. 0.000007 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.815458142938510
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1224 %
Double Excitation Contribution (+/-): 0.3226 % / 1.5551 %
||T1||/||T2|| : 7.2290
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 | | 0.967259 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.037743 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.058489 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.039976 |
| 4 1 1 3 | 2 3 3 1 | 6 30 | (-) 3056 | -0.035726 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.044720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.198113
Printed all double excitations greater than 0.027405
*******************************************************************************
--------------------------
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= 0.479756
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2259897631 6.1494942706
2 0.3799674758 10.3394409718
3 0.4722423793 12.8503688235
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.756165891778139
@@ 3 2 -112.602188179036304
@@ 3 3 -112.509913275548570
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8778 %
Double Excitation Contribution : 8.1222 %
||T1||/||T2|| : 3.3633
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 | | 0.946337 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.110214 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.151597 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.083891 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.067523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.191706
Printed all double excitations greater than 0.056999
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 38.9542 %
Double Excitation Contribution : 61.0458 %
||T1||/||T2|| : 0.7988
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 | | 0.604151 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.275627 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.569265 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.365739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9480
Printed all single excitations greater than 0.124827
Printed all double excitations greater than 0.156264
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 49.6018 %
Double Excitation Contribution : 50.3982 %
||T1||/||T2|| : 0.9921
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 | | 0.659795 |
| 1 3 | 3 1 | 30 | | -0.164881 |
| 3 1 | 1 4 | 16 | | -0.173238 |
+-----------------------------------------------------------------------------+
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.348789 |
| 4 1 1 2 | 2 5 3 1 | 6 30 | 3056 | -0.195527 |
| 3 1 2 2 | 1 5 1 1 | 11 30 | 3061 | -0.501075 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9505
Printed all single excitations greater than 0.140857
Printed all double excitations greater than 0.141983
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= 0.472242
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226041 6.150891
2 0.380225 10.346447
3 0.472408 12.854863
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= 0.472408
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226040 6.150857
2 0.380218 10.346270
3 0.472404 12.854776
Converged root to diff. 0.000003 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -112.509751325118089
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8996 %
Double Excitation Contribution : 8.1004 %
||T1||/||T2|| : 3.3682
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 | | 0.946440 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.109963 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.151345 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.083860 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.067296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.191729
Printed all double excitations greater than 0.056923
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 39.0365 %
Double Excitation Contribution : 60.9635 %
||T1||/||T2|| : 0.8002
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 | | 0.604719 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.274956 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.568716 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.365730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9479
Printed all single excitations greater than 0.124958
Printed all double excitations greater than 0.156158
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 50.0332 %
Double Excitation Contribution : 49.9668 %
||T1||/||T2|| : 1.0007
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 | | 0.663472 |
| 1 3 | 3 1 | 30 | | -0.165875 |
| 3 1 | 1 4 | 16 | | -0.170712 |
+-----------------------------------------------------------------------------+
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.346558 |
| 4 1 1 2 | 2 5 3 1 | 6 30 | 3056 | -0.195238 |
| 3 1 2 2 | 1 5 1 1 | 11 30 | 3061 | -0.498371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9505
Printed all single excitations greater than 0.141468
Printed all double excitations greater than 0.141374
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= 0.380218
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226656 6.167618
2 0.383148 10.425999
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= 0.383148
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226637 6.167101
2 0.383060 10.423592
Converged root to diff. 0.000088 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.599095688056565
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1287 %
Double Excitation Contribution : 7.8713 %
||T1||/||T2|| : 3.4212
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 | | 0.947509 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.107211 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.148585 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.083549 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.064985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.191967
Printed all double excitations greater than 0.056112
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4236 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 39.9193 %
Double Excitation Contribution : 60.0807 %
||T1||/||T2|| : 0.8151
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 | | 0.610636 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.267331 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.562970 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.365549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9460
Printed all single excitations greater than 0.126363
Printed all double excitations greater than 0.155024
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.226637
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.227635 6.194258
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.227635
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.227629 6.194108
Converged root to diff. 0.000006 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.754526370998462
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4433 %
Double Excitation Contribution : 7.5567 %
||T1||/||T2|| : 3.4976
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 | | 0.948940 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.103372 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.144645 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.083043 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.061822 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.192295
Printed all double excitations greater than 0.054979
*******************************************************************************
--------------------------
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= 0.430377
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1644676537 4.4753925159
2 0.3349532666 9.1145420311
3 0.3882687794 10.5653309318
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.817688001121113
@@ 3 2 -112.647202388209834
@@ 3 3 -112.593886875499777
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4754 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0107 %
Double Excitation Contribution (+/-): 0.3414 % / 1.6478 %
||T1||/||T2|| : 7.0193
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 | | 0.965828 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.060990 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.042074 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.046917 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.039921 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (-) 2866 | -0.036866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.198001
Printed all double excitations greater than 0.028208
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.1081 %
Double Excitation Contribution (+/-): 2.3178 % / 13.5741 %
||T1||/||T2|| : 2.3005
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 | | 0.870069 |
| 3 1 | 1 5 | 21 | | -0.233873 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.090683 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.208702 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.140486 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.238458 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (-) 2866 | -0.100571 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.183421
Printed all double excitations greater than 0.079729
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5653 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 40.4086 %
Double Excitation Contribution (+/-): 9.2250 % / 50.3664 %
||T1||/||T2|| : 0.8235
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 | | -0.227833 |
| 3 1 | 1 4 | 16 | | -0.571787 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.454914 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.269628 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.462128 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (-) 2866 | -0.159033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9473
Printed all single excitations greater than 0.127135
Printed all double excitations greater than 0.154391
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= 0.388269
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.164861 4.486083
2 0.335825 9.138271
3 0.389669 10.603425
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= 0.389669
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.164850 4.485790
2 0.335799 9.137565
3 0.389626 10.602259
Converged root to diff. 0.000043 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -112.592529810383184
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0307 %
Double Excitation Contribution (+/-): 0.3379 % / 1.6314 %
||T1||/||T2|| : 7.0555
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 | | 0.966090 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.060549 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.041705 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.046532 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.039522 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (-) 2866 | -0.036674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.198021
Printed all double excitations greater than 0.028066
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.5262 %
Double Excitation Contribution (+/-): 2.2072 % / 13.2666 %
||T1||/||T2|| : 2.3372
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 | | 0.873585 |
| 3 1 | 1 5 | 21 | | -0.228893 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.089309 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.205382 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.136811 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.235759 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (-) 2866 | -0.100259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.183876
Printed all double excitations greater than 0.078673
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 40.2308 %
Double Excitation Contribution (+/-): 9.3314 % / 50.4378 %
||T1||/||T2|| : 0.8204
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 | | -0.235165 |
| 3 1 | 1 4 | 16 | | -0.566956 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.452943 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.271304 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.464432 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (-) 2866 | -0.161701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9473
Printed all single excitations greater than 0.126856
Printed all double excitations greater than 0.154621
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= 0.335799
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.165330 4.498847
2 0.336843 9.165964
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= 0.336843
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.165323 4.498668
2 0.336826 9.165506
Converged root to diff. 0.000017 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.645329514886257
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0543 %
Double Excitation Contribution (+/-): 0.3338 % / 1.6120 %
||T1||/||T2|| : 7.0989
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 | | 0.966402 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.060005 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.041277 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.046098 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.039046 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (-) 2866 | -0.036448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.198045
Printed all double excitations greater than 0.027898
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.0243 %
Double Excitation Contribution (+/-): 2.0812 % / 12.8945 %
||T1||/||T2|| : 2.3827
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 | | 0.877676 |
| 3 1 | 1 5 | 21 | | -0.223057 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.087649 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.201420 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.132499 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.232364 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (-) 2866 | -0.099810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.184417
Printed all double excitations greater than 0.077397
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.165323
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.166704 4.536247
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.166704
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.166698 4.536070
Converged root to diff. 0.000007 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.815458142938510
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1224 %
Double Excitation Contribution (+/-): 0.3226 % / 1.5551 %
||T1||/||T2|| : 7.2290
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 | | 0.967259 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.058489 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.039976 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.044720 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.037743 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (-) 2866 | -0.035726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.198113
Printed all double excitations greater than 0.027405
*******************************************************************************
--------------------------
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= 0.557237
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2094506644 5.6994425008
2 0.2119392761 5.7671610723
3 0.4767280016 12.9724288152
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.772704990500955
@@ 4 2 -112.770216378712917
@@ 4 3 -112.505427653253946
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6994 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.4737 %
Double Excitation Contribution : 13.5263 %
||T1||/||T2|| : 2.5284
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 | | 0.651828 |
| 3 2 | 1 1 | 11 | | -0.651828 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.160160 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.160160 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.160160 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.160160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.185982
Printed all double excitations greater than 0.073556
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.4129 %
Double Excitation Contribution : 16.5871 %
||T1||/||T2|| : 2.2425
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 | | 0.640333 |
| 3 2 | 1 1 | 11 | | 0.640333 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.181727 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.168381 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.168381 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.181727 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.182661
Printed all double excitations greater than 0.081455
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6730 %
Double Excitation Contribution : 99.3270 %
||T1||/||T2|| : 0.0823
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 | | 0.036641 |
| 3 2 | 1 1 | 11 | | 0.036641 |
| 4 1 | 1 4 | 7 | | 0.016940 |
| 4 1 | 1 5 | 9 | | -0.061006 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 16 16 | 586 | 0.204048 |
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.950011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.016407
Printed all double excitations greater than 0.199326
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= 0.476728
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209779 5.708374
2 0.212482 5.781938
3 0.480222 13.067499
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= 0.480222
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209761 5.707874
2 0.212456 5.781233
3 0.480076 13.063538
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= 0.480076
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209762 5.707904
2 0.212458 5.781269
3 0.480082 13.063704
Converged root to diff. -0.000006 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -112.502073362832107
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.9867 %
Double Excitation Contribution : 13.0133 %
||T1||/||T2|| : 2.5854
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 | | 0.653791 |
| 3 2 | 1 1 | 11 | | -0.653791 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.156399 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.156399 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.156399 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.156399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.186533
Printed all double excitations greater than 0.072148
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.9144 %
Double Excitation Contribution : 16.0856 %
||T1||/||T2|| : 2.2840
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 | | 0.642289 |
| 3 2 | 1 1 | 11 | | 0.642289 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.178428 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.165116 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.165116 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.178428 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.183210
Printed all double excitations greater than 0.080214
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6665 %
Double Excitation Contribution : 99.3335 %
||T1||/||T2|| : 0.0819
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 | | 0.035668 |
| 3 2 | 1 1 | 11 | | 0.035668 |
| 4 1 | 1 4 | 7 | | 0.016934 |
| 4 1 | 1 5 | 9 | | -0.061635 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 16 16 | 586 | 0.206014 |
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.950063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.016328
Printed all double excitations greater than 0.199332
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= 0.212458
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.210761 5.735104
2 0.213971 5.822436
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= 0.213971
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.210753 5.734894
2 0.213961 5.822178
Converged root to diff. 0.000009 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -112.768194538014384
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.2427 %
Double Excitation Contribution : 11.7573 %
||T1||/||T2|| : 2.7396
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 | | 0.658570 |
| 3 2 | 1 1 | 11 | | -0.658570 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.146880 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.146880 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.146880 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.146880 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.187875
Printed all double excitations greater than 0.068578
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8222 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.1739 %
Double Excitation Contribution : 14.8261 %
||T1||/||T2|| : 2.3968
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 | | 0.647170 |
| 3 2 | 1 1 | 11 | | 0.647170 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.169912 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.156745 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.156745 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.169912 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.184579
Printed all double excitations greater than 0.077009
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.210753
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.210770 5.735341
Converged root to diff. -0.000016 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.771385738382307
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.2427 %
Double Excitation Contribution : 11.7573 %
||T1||/||T2|| : 2.7396
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 | | 0.658570 |
| 3 2 | 1 1 | 11 | | -0.658570 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.146880 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.146880 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.146880 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.146880 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.187875
Printed all double excitations greater than 0.068578
*******************************************************************************
--------------------------
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= 0.509848
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1893442813 5.1523199868
2 0.2023177618 5.5053463481
3 0.4266243438 11.6090389323
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.792811373540601
@@ 4 2 -112.779837893083041
@@ 4 3 -112.555531311062737
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0085 %
Double Excitation Contribution (+/-): 0.2096 % / 2.7820 %
||T1||/||T2|| : 5.6946
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 | | 0.689823 |
| 3 2 | 1 1 | 11 | | 0.689823 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.076327 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.060265 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.060265 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.076327 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.196986
Printed all double excitations greater than 0.034592
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0056 %
Double Excitation Contribution (+/-): 0.2177 % / 3.7767 %
||T1||/||T2|| : 4.9026
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 | | -0.686934 |
| 3 2 | 1 1 | 11 | | 0.686934 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.089720 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.066689 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.066689 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.089720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.195965
Printed all double excitations greater than 0.039972
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.6090 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0379 %
Double Excitation Contribution (+/-): 7.3173 % / 91.6449 %
||T1||/||T2|| : 0.1024
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 | | -0.071355 |
| 3 2 | 1 1 | 11 | | 0.071355 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 16 16 | (-) 586 | -0.214863 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | 0.257706 |
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.905062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.020375
Printed all double excitations greater than 0.198959
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= 0.426624
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.189311 5.151423
2 0.202630 5.513851
3 0.430329 11.709839
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= 0.430329
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.189298 5.151061
2 0.202609 5.513261
3 0.430170 11.705528
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= 0.430170
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.189297 5.151029
2 0.202608 5.513234
3 0.430177 11.705713
Converged root to diff. -0.000007 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -112.551978586521614
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1422 %
Double Excitation Contribution (+/-): 0.2095 % / 2.6483 %
||T1||/||T2|| : 5.8303
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 | | 0.690326 |
| 3 2 | 1 1 | 11 | | 0.690326 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.074011 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.058099 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.058099 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.074011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.197121
Printed all double excitations greater than 0.033810
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1579 %
Double Excitation Contribution (+/-): 0.2166 % / 3.6255 %
||T1||/||T2|| : 5.0027
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 | | -0.687510 |
| 3 2 | 1 1 | 11 | | 0.687510 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.087536 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.064598 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.064598 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.087536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.196120
Printed all double excitations greater than 0.039203
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.7057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0101 %
Double Excitation Contribution (+/-): 7.3433 % / 91.6465 %
||T1||/||T2|| : 0.1010
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 | | -0.070386 |
| 3 2 | 1 1 | 11 | | 0.070386 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 16 16 | (-) 586 | -0.216298 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | 0.258144 |
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.905010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.020101
Printed all double excitations greater than 0.198987
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= 0.202608
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.189366 5.152913
2 0.203403 5.534886
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= 0.203403
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.189370 5.153025
2 0.203407 5.534981
Converged root to diff. -0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -112.778748849604767
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4101 %
Double Excitation Contribution (+/-): 0.2083 % / 2.3816 %
||T1||/||T2|| : 6.1328
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 | | 0.691324 |
| 3 2 | 1 1 | 11 | | 0.691324 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.069196 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.053600 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.053600 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.069196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.197393
Printed all double excitations greater than 0.032186
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4704 %
Double Excitation Contribution (+/-): 0.2137 % / 3.3158 %
||T1||/||T2|| : 5.2280
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 | | -0.688682 |
| 3 2 | 1 1 | 11 | | 0.688682 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.082868 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.060244 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.060244 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.082868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.196439
Printed all double excitations greater than 0.037574
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.189370
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.189375 5.153167
Converged root to diff. -0.000005 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.792780235926401
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1532 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4219 %
Double Excitation Contribution (+/-): 0.2081 % / 2.3701 %
||T1||/||T2|| : 6.1472
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 | | 0.691368 |
| 3 2 | 1 1 | 11 | | 0.691368 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.068986 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.053397 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.053397 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.068986 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.197405
Printed all double excitations greater than 0.032113
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -112.6051781577
Total MP2 energy: -112.9577044242
Total CC2 energy: -112.9920730792
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2447181 | 6.65912 | 53709.406 | 94.38 |
| ^1A1 | 2 | 0.3151924 | 8.57682 | 69176.743 | 89.99 |
| ^1A1 | 3 | 0.5518967 | 15.01787 | 121127.319 | 93.21 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1766184 | 4.80603 | 38763.252 | 98.48 |
| ^3A1 | 2 | 0.2069251 | 5.63072 | 45414.808 | 98.20 |
| ^3A1 | 3 | 0.4385188 | 11.93270 | 96243.756 | 98.57 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2379217 | 6.47418 | 52217.773 | 94.23 |
| ^1B1 | 2 | 0.4544036 | 12.36495 | 99730.068 | 88.57 |
| ^1B1 | 3 | 0.5143066 | 13.99499 | 112877.247 | 94.57 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1812114 | 4.93101 | 39771.304 | 98.77 |
| ^3B1 | 2 | 0.3642516 | 9.91179 | 79943.990 | 97.22 |
| ^3B1 | 3 | 0.4709414 | 12.81497 | 103359.692 | 98.52 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2379217 | 6.47418 | 52217.773 | 94.23 |
| ^1B2 | 2 | 0.4544036 | 12.36495 | 99730.068 | 88.57 |
| ^1B2 | 3 | 0.5143066 | 13.99499 | 112877.247 | 94.57 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1812114 | 4.93101 | 39771.304 | 98.77 |
| ^3B2 | 2 | 0.3642516 | 9.91179 | 79943.990 | 97.22 |
| ^3B2 | 3 | 0.4709414 | 12.81497 | 103359.692 | 98.52 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2326727 | 6.33135 | 51065.756 | 93.12 |
| ^1A2 | 2 | 0.2447200 | 6.65917 | 53709.832 | 91.75 |
| ^1A2 | 3 | 0.7949807 | 21.63252 | 174478.090 | 87.47 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2069226 | 5.63065 | 45414.264 | 98.20 |
| ^3A2 | 2 | 0.2290935 | 6.23395 | 50280.210 | 97.76 |
| ^3A2 | 3 | 0.7962019 | 21.66576 | 174746.117 | 95.99 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.7473550181
2 ^1A1 -112.6768806412
3 ^1A1 -112.4401764019
1 ^3A1 -112.8154547074
2 ^3A1 -112.7851479849
3 ^3A1 -112.5535542566
1 ^1B1 -112.7541513992
2 ^1B1 -112.5376694491
3 ^1B1 -112.4777664947
1 ^3B1 -112.8108616847
2 ^3B1 -112.6278214565
3 ^3B1 -112.5211316650
1 ^1B2 -112.7541513992
2 ^1B2 -112.5376694491
3 ^1B2 -112.4777664947
1 ^3B2 -112.8108616847
2 ^3B2 -112.6278214565
3 ^3B2 -112.5211316650
1 ^1A2 -112.7594003721
2 ^1A2 -112.7473530769
3 ^1A2 -112.1970924017
1 ^3A2 -112.7851504645
2 ^3A2 -112.7629795834
3 ^3A2 -112.1958711786
Total SCF energy: -112.6051781577
Total RSTAR energy: -112.9920730792
Total CCSD energy: -112.9491806028
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2022405 | 5.50324 | 44386.650 | 92.41 |
| ^1A1 | 2 | 0.3387267 | 9.21722 | 74341.912 | 91.44 |
| ^1A1 | 3 | 0.5649185 | 15.37221 | 123985.281 | 76.24 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1428627 | 3.88749 | 31354.742 | 98.65 |
| ^3A1 | 2 | 0.1742399 | 4.74131 | 38241.230 | 98.19 |
| ^3A1 | 3 | 0.4279449 | 11.64497 | 93923.058 | 98.32 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2255250 | 6.13685 | 49497.009 | 94.27 |
| ^1B1 | 2 | 0.4199027 | 11.42613 | 92157.999 | 63.21 |
| ^1B1 | 3 | 0.4797561 | 13.05483 | 105294.303 | 87.29 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1654618 | 4.50245 | 36314.675 | 98.68 |
| ^3B1 | 2 | 0.3511604 | 9.55556 | 77070.789 | 95.34 |
| ^3B1 | 3 | 0.4303774 | 11.71117 | 94456.928 | 94.42 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2255250 | 6.13685 | 49497.009 | 94.27 |
| ^1B2 | 2 | 0.4199027 | 11.42613 | 92157.999 | 63.21 |
| ^1B2 | 3 | 0.4797561 | 13.05483 | 105294.303 | 87.29 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1654618 | 4.50245 | 36314.675 | 98.68 |
| ^3B2 | 2 | 0.3511604 | 9.55556 | 77070.789 | 95.34 |
| ^3B2 | 3 | 0.4303774 | 11.71117 | 94456.928 | 94.42 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.1988790 | 5.41177 | 43648.886 | 91.65 |
| ^1A2 | 2 | 0.2022387 | 5.50320 | 44386.267 | 88.57 |
| ^1A2 | 3 | 0.5572373 | 15.16320 | 122299.440 | 0.73 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.1742436 | 4.74141 | 38242.055 | 98.19 |
| ^3A2 | 2 | 0.1907897 | 5.19165 | 41873.505 | 97.40 |
| ^3A2 | 3 | 0.5098476 | 13.87366 | 111898.610 | 0.58 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.7469401424
2 ^1A1 -112.6104539263
3 ^1A1 -112.3842620915
1 ^3A1 -112.8063178836
2 ^3A1 -112.7749407346
3 ^3A1 -112.5212356594
1 ^1B1 -112.7236556351
2 ^1B1 -112.5292778608
3 ^1B1 -112.4694244533
1 ^3B1 -112.7837187687
2 ^3B1 -112.5980202456
3 ^3B1 -112.5188031664
1 ^1B2 -112.7236556351
2 ^1B2 -112.5292778608
3 ^1B2 -112.4694244533
1 ^3B2 -112.7837187687
2 ^3B2 -112.5980202456
3 ^3B2 -112.5188031664
1 ^1A2 -112.7503016424
2 ^1A2 -112.7469418879
3 ^1A2 -112.3919433479
1 ^3A2 -112.7749369798
2 ^3A2 -112.7583908756
3 ^3A2 -112.4393330181
Total SCF energy: -112.6051781577
Total RSTAR energy: -112.9491806028
Total CC3 energy: -112.9821556549
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2139712 | 5.82245 | 46961.252 | 90.22 |
| ^1A1 | 2 | 0.3368405 | 9.16590 | 73927.947 | 83.93 |
| ^1A1 | 3 | 0.4800827 | 13.06371 | 105365.965 | 1.27 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1601829 | 4.35880 | 35156.073 | 98.14 |
| ^3A1 | 2 | 0.1893750 | 5.15316 | 41563.014 | 97.42 |
| ^3A1 | 3 | 0.4197465 | 11.42188 | 92123.700 | 97.70 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2276293 | 6.19411 | 49958.853 | 92.44 |
| ^1B1 | 2 | 0.3830600 | 10.42359 | 84071.944 | 39.92 |
| ^1B1 | 3 | 0.4724043 | 12.85478 | 103680.765 | 50.03 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1666975 | 4.53607 | 36585.875 | 98.12 |
| ^3B1 | 2 | 0.3368261 | 9.16551 | 73924.792 | 85.02 |
| ^3B1 | 3 | 0.3896258 | 10.60226 | 85512.988 | 40.23 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2276293 | 6.19411 | 49958.853 | 92.44 |
| ^1B2 | 2 | 0.3830600 | 10.42359 | 84071.944 | 39.92 |
| ^1B2 | 3 | 0.4724043 | 12.85478 | 103680.765 | 50.03 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1666975 | 4.53607 | 36585.875 | 98.12 |
| ^3B2 | 2 | 0.3368261 | 9.16551 | 73924.792 | 85.02 |
| ^3B2 | 3 | 0.3896258 | 10.60226 | 85512.988 | 40.23 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2107699 | 5.73534 | 46258.649 | 88.24 |
| ^1A2 | 2 | 0.2139611 | 5.82218 | 46959.037 | 85.17 |
| ^1A2 | 3 | 0.4800823 | 13.06370 | 105365.883 | 0.67 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.1893754 | 5.15317 | 41563.100 | 97.42 |
| ^3A2 | 2 | 0.2034068 | 5.53498 | 44642.633 | 96.47 |
| ^3A2 | 3 | 0.4301771 | 11.70571 | 94412.953 | 1.01 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.7681844460
2 ^1A1 -112.6453151401
3 ^1A1 -112.5020729874
1 ^3A1 -112.8219728009
2 ^3A1 -112.7927806288
3 ^3A1 -112.5624091892
1 ^1B1 -112.7545263710
2 ^1B1 -112.5990956881
3 ^1B1 -112.5097513251
1 ^3B1 -112.8154581429
2 ^3B1 -112.6453295149
3 ^3B1 -112.5925298104
1 ^1B2 -112.7545263710
2 ^1B2 -112.5990956881
3 ^1B2 -112.5097513251
1 ^3B2 -112.8154581429
2 ^3B2 -112.6453295149
3 ^3B2 -112.5925298104
1 ^1A2 -112.7713857384
2 ^1A2 -112.7681945380
3 ^1A2 -112.5020733628
1 ^3A2 -112.7927802359
2 ^3A2 -112.7787488496
3 ^3A2 -112.5519785865
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1943.165 258.606
Date and time (Linux) : Wed Oct 9 14:41:20 2019
Host name : nazare077.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 32 minutes 23 seconds
Total wall time used in DALTON: 4 minutes 19 seconds
Date and time (Linux) : Wed Oct 9 14:41:20 2019
Host name : nazare077.cluster
Reference in New Issue View Git Blame Copy Permalink