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BSE-PES/Data/diatomics/HCl/DZ/hcl_hcl-25.out
Pierre-Francois Loos 6ff9ad3d11 revision
2020-03-20 00:05:50 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Thu Jan 16 08:17:57 2020
Host name : nazare094.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/HCl/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=1.0 Atoms=1
H 0.0000000 0.0000000000 0.000
Charge=17.0 Atoms=1
Cl 0.00000000 0.0000000000 2.500
*******************************************************************
*********** 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: 1.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 1 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
Atomic type no. 2
--------------------
Nuclear charge: 17.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 17 :
"/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
----------------------------
17 : 0.00000000 0.00000000 0.07003322 Isotope 1
1 : 0.00000000 0.00000000 -2.42996678 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
---------------
H 1.007825
Cl 34.968853
Total mass: 35.976678 amu
Natural abundance: 75.759 %
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
----------------------------------------------------------------------
H 1 1.0000 7 5 [4s1p|2s1p]
Cl 1 17.0000 42 19 [12s8p1d|4s3p1d]
----------------------------------------------------------------------
total: 2 18.0000 49 24
----------------------------------------------------------------------
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
H : 1 x 0.0000000000 2 y 0.0000000000 3 z -2.4299667829
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0700332171
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 H z 3
2 Cl z 6
Symmetry B1 ( 2)
3 H x 1
4 Cl x 4
Symmetry B2 ( 3)
5 H y 2
6 Cl y 5
Interatomic separations (in Angstrom):
--------------------------------------
H Cl
------ ------
H : 0.000000
Cl : 1.322943 0.000000
Max interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr)
between atoms 2 and 1, "Cl " and "H ".
Min HX interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: Cl H 1.322943
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 1.714462 0.000000 1.000000 0.000000
IC 1.714462 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 294774.19 MHz ( 9.832609 cm-1)
@ Nuclear repulsion energy : 6.800000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 13 5 5 1
Symmetry A1 ( 1)
1 H s 1
2 H s 2
3 H pz 5
4 Cl s 6
5 Cl s 7
6 Cl s 8
7 Cl s 9
8 Cl pz 12
9 Cl pz 15
10 Cl pz 18
11 Cl dxx 19
12 Cl dyy 22
13 Cl dzz 24
Symmetry B1 ( 2)
14 H px 3
15 Cl px 10
16 Cl px 13
17 Cl px 16
18 Cl dxz 21
Symmetry B2 ( 3)
19 H py 4
20 Cl py 11
21 Cl py 14
22 Cl py 17
23 Cl dyz 23
Symmetry A2 ( 4)
24 Cl dxy 20
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 -1.23940209 -3.15024569 -10.50808854
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 10804 ( 23.9% )
HERMIT - Megabytes written: 0.131
Total CPU time used in HERMIT: 0.06 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: 9 3 3 1
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
-104.884328 -10.687194 -8.072778 -2.478820 -0.693510
-0.286609 -0.222224 -0.131292 -0.019393
Huckel EWMO eigenvalues for symmetry : 2
-8.072200 -0.506400 -0.055556
Huckel EWMO eigenvalues for symmetry : 3
-8.072200 -0.506400 -0.055556
Huckel EWMO eigenvalues for symmetry : 4
-0.055556
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Thu Jan 16 08:17:57 2020
Host name : nazare094.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 18
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 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 24 | 13 5 5 1
@ Number of basis functions 24 | 13 5 5 1
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 9 | 5 2 2 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 18 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -460.011711589 1.09D+00 -4.60D+02 5 2 2 0
Virial theorem: -V/T = 2.003504
@ MULPOP H 0.08; Cl -0.08;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -460.082888432 2.26D-01 -7.12D-02 5 2 2 0
Virial theorem: -V/T = 1.999796
@ MULPOP H 0.12; Cl -0.12;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -460.087948368 6.29D-02 -5.06D-03 5 2 2 0
Virial theorem: -V/T = 2.000470
@ MULPOP H 0.15; Cl -0.15;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -460.088448680 1.55D-02 -5.00D-04 5 2 2 0
Virial theorem: -V/T = 2.000277
@ MULPOP H 0.17; Cl -0.17;
-----------------------------------------------------------------------------
@ 5 -460.088493057 2.61D-03 -4.44D-05 5 2 2 0
Virial theorem: -V/T = 2.000299
@ MULPOP H 0.18; Cl -0.18;
-----------------------------------------------------------------------------
@ 6 -460.088494076 6.61D-04 -1.02D-06 5 2 2 0
Virial theorem: -V/T = 2.000300
@ MULPOP H 0.18; Cl -0.18;
-----------------------------------------------------------------------------
@ 7 -460.088494122 9.06D-05 -4.59D-08 5 2 2 0
Virial theorem: -V/T = 2.000302
@ MULPOP H 0.18; Cl -0.18;
-----------------------------------------------------------------------------
@ 8 -460.088494123 1.16D-05 -1.18D-09 5 2 2 0
Virial theorem: -V/T = 2.000302
@ MULPOP H 0.18; Cl -0.18;
-----------------------------------------------------------------------------
@ 9 -460.088494123 9.96D-07 -1.64D-11 5 2 2 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -460.088494122944 9.96D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Number of electrons : 18
Orbital occupations : 5 2 2 0
Sym Hartree-Fock orbital energies
1 A1 -104.84933828 -10.57059276 -8.03929943 -1.10500543 -0.61087398
0.13569384 0.49794112 0.72166240 0.88149496 0.98193209
1.30193140 2.35024233 3.22119729
2 B1 -8.03573610 -0.47049349 0.75146910 0.88373231 1.68037194
3 B2 -8.03573610 -0.47049349 0.75146910 0.88373231 1.68037194
4 A2 0.98193209
E(LUMO) : 0.13569384 au (symmetry 1)
- E(HOMO) : -0.47049349 au (symmetry 2)
------------------------------------------
gap : 0.60618734 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.025 0.006
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -460.088494122944
@ Nuclear repulsion: 6.800000000000
@ Electronic energy: -466.888494122944
@ Final gradient norm: 0.000000995794
Date and time (Linux) : Thu Jan 16 08:17:57 2020
Host name : nazare094.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 16Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :s 0.0000 0.0002 -0.0011 0.2869 0.6302 -0.3645 1.7651
2 H :s -0.0001 -0.0010 0.0010 -0.1251 -0.1968 -1.2742 -1.8327
3 H :pz 0.0000 0.0004 -0.0004 0.0275 0.0329 -0.0002 -0.0329
4 Cl :s 1.0000 0.0000 0.0000 -0.0002 0.0025 -0.0163 0.0111
5 Cl :s 0.0001 -1.0014 0.0048 -0.0050 0.0091 -0.0937 0.0640
6 Cl :s 0.0008 -0.0091 -0.0028 0.9267 -0.2660 0.1236 0.0716
7 Cl :s 0.0002 -0.0009 0.0007 -0.0225 -0.1355 0.8715 -0.0343
8 Cl :pz -0.0000 0.0054 1.0000 0.0058 0.0093 0.0076 -0.0241
9 Cl :pz 0.0001 0.0015 -0.0000 -0.0836 -0.7583 -0.4473 0.0306
10 Cl :pz -0.0001 -0.0013 -0.0010 0.0297 0.0847 -0.6126 0.3225
11 Cl :dxx -0.0003 0.0028 0.0005 -0.0023 -0.0112 -0.0049 -0.0832
12 Cl :dyy -0.0003 0.0028 0.0005 -0.0023 -0.0112 -0.0049 -0.0832
13 Cl :dzz -0.0003 0.0025 0.0003 0.0092 0.0373 -0.0445 0.2388
Orbital 8 9 10 11 12 13
1 H :s 0.0801 0.4441 -0.0000 1.4743 1.3373 -0.4013
2 H :s -0.1783 -1.6542 0.0000 -0.7401 -0.0457 0.5941
3 H :pz -0.1333 -0.2070 0.0000 -0.2436 1.4550 -0.2534
4 Cl :s 0.1044 -0.1729 0.0000 0.0644 0.0346 0.0023
5 Cl :s 0.6669 -1.1278 0.0000 0.4139 0.1933 -0.6157
6 Cl :s 1.6127 -2.6042 0.0000 0.8751 0.0951 -3.6608
7 Cl :s -2.2963 4.3586 0.0000 -1.5012 -1.2450 -0.4029
8 Cl :pz 0.1378 0.1211 -0.0000 -0.0767 0.1382 -0.0469
9 Cl :pz 1.3591 1.0962 -0.0000 -0.5158 1.1299 -0.3446
10 Cl :pz -1.6082 -1.8064 -0.0000 0.9705 -0.0158 0.3656
11 Cl :dxx 0.1317 -0.1530 -0.5000 0.3354 0.2816 1.0414
12 Cl :dyy 0.1317 -0.1530 0.5000 0.3354 0.2816 1.0414
13 Cl :dzz 0.1945 -0.2339 -0.0000 -0.4279 -0.5038 1.1455
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5
1 H :px -0.0000 -0.0223 -0.0047 -0.3225 1.0189
2 Cl :px -0.9999 0.0011 -0.1919 -0.0022 0.0120
3 Cl :px 0.0026 -0.9692 -1.8157 0.0327 0.0065
4 Cl :px -0.0007 -0.0298 2.0680 0.0651 -0.2508
5 Cl :dxz 0.0002 0.0151 0.0057 0.8663 0.5760
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5
1 H :py -0.0000 -0.0223 -0.0047 -0.3225 1.0189
2 Cl :py -0.9999 0.0011 -0.1919 -0.0022 0.0120
3 Cl :py 0.0026 -0.9692 -1.8157 0.0327 0.0065
4 Cl :py -0.0007 -0.0298 2.0680 0.0651 -0.2508
5 Cl :dyz 0.0002 0.0151 0.0057 0.8663 0.5760
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1
1 Cl :dxy 1.0000
Total CPU time used in SIRIUS : 0.05 seconds
Total wall time used in SIRIUS : 0.01 seconds
Date and time (Linux) : Thu Jan 16 08:17:57 2020
Host name : nazare094.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 : 52
Number of t2 amplitudes : 2653
Total number of amplitudes in ccsd : 2705
Iter. 1: Coupled cluster MP2 energy : -460.2453101244760205
Iter. 1: Coupled cluster CC2 energy : -460.2453071892420553
Iter. 2: Coupled cluster CC2 energy : -460.2457712203330402
Iter. 3: Coupled cluster CC2 energy : -460.2457963126802269
Iter. 4: Coupled cluster CC2 energy : -460.2457934128075294
Iter. 5: Coupled cluster CC2 energy : -460.2457933458669004
Iter. 6: Coupled cluster CC2 energy : -460.2457935355379846
Iter. 7: Coupled cluster CC2 energy : -460.2457935269498535
CC2 energy converged to within 0.10D-07 is -460.245793526950
Final 2-norm of the CC vector function: 1.63143443D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0884941229
Total MP2 energy: -460.2453101245
Total CC2 energy: -460.2457935269
+--------------------------------------------+
! 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: 2705
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4778932707 13.0041373993
2 0.8047125428 21.8973421797
3 0.8373285844 22.7848698194
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.767900256291057
@@ 1 2 -459.441080984187352
@@ 1 3 -459.408464942573630
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6234 %
Double Excitation Contribution : 2.3766 %
||T1||/||T2|| : 6.4091
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 | 33 | | 0.977364 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | 0.043293 |
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.054954 |
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.046181 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | 0.038803 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | 0.038804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.197609
Printed all double excitations greater than 0.030833
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.8973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4681 %
Double Excitation Contribution : 2.5319 %
||T1||/||T2|| : 6.2045
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 34 | | 0.929735 |
| 2 2 | 2 2 | 45 | | -0.221863 |
| 3 3 | 2 2 | 51 | | -0.221863 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 4 | 34 26 | 587 | 0.043721 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | 0.057077 |
| 1 1 1 1 | 6 1 5 5 | 38 33 | 736 | 0.037370 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | 0.038865 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | 0.038865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.197452
Printed all double excitations greater than 0.031824
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.7849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0842 %
Double Excitation Contribution : 7.9158 %
||T1||/||T2|| : 3.4107
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 25 | | -0.903425 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | -0.076503 |
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.072864 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | -0.077786 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.061130 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.061130 |
| 1 1 2 2 | 5 1 2 2 | 28 24 | 1780 | 0.066578 |
| 4 1 3 2 | 1 1 2 2 | 33 24 | 1930 | -0.066578 |
| 1 4 3 2 | 1 1 2 2 | 26 17 | 2281 | -0.066578 |
| 1 1 3 3 | 5 1 2 2 | 30 26 | 2400 | -0.066578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9266
Printed all single excitations greater than 0.191921
Printed all double excitations greater than 0.056270
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5358
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 50
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3613311781 9.8323215144
2 0.6959594844 18.9380209253
3 0.7406724854 20.1547235728
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.884462348846341
@@ 1 2 -459.549834042522377
@@ 1 3 -459.505121041593043
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5325 %
Double Excitation Contribution (+/-): 0.1252 % / 0.3423 %
||T1||/||T2|| : 14.5918
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 | 33 | | 0.961233 |
| 1 1 | 2 5 | 34 | | -0.213968 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.017155 |
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.020322 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.017341 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.017341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.199532
Printed all double excitations greater than 0.013674
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9380 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5047 %
Double Excitation Contribution (+/-): 0.1241 % / 0.3711 %
||T1||/||T2|| : 14.1741
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 | 33 | | 0.204032 |
| 1 1 | 2 5 | 34 | | 0.952493 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 34 25 | (+) 586 | 0.014704 |
| 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | -0.019120 |
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.016697 |
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.014210 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.017270 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.017270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.199504
Printed all double excitations greater than 0.014075
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.1547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4853 %
Double Excitation Contribution (+/-): 0.0816 % / 0.4331 %
||T1||/||T2|| : 13.9029
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 25 | | -0.576592 |
| 2 2 | 1 2 | 44 | | -0.520289 |
| 3 3 | 1 2 | 50 | | -0.520291 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.014756 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | -0.020494 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.016941 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.016941 |
| 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | 0.015761 |
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | -0.015761 |
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | 0.015761 |
| 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | -0.015761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9360
Printed all single excitations greater than 0.199485
Printed all double excitations greater than 0.014348
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2310
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no. 25
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 0.2914762678 7.9314727101
2 0.6282020308 17.0942468218
3 0.8236036771 22.4113960940
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.954317259191612
@@ 2 2 -459.617591496143007
@@ 2 3 -459.422189849860956
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9315 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2916 %
Double Excitation Contribution : 2.7084 %
||T1||/||T2|| : 5.9935
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.975024 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.077294 |
| 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | -0.033719 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | 0.039781 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | 0.035345 |
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.042876 |
| 2 2 1 2 | 1 1 4 2 | 10 44 | 1429 | -0.033735 |
| 2 3 1 3 | 3 3 2 2 | 6 52 | 1689 | 0.033735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.197273
Printed all double excitations greater than 0.032914
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0942 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0140 %
Double Excitation Contribution : 2.9860 %
||T1||/||T2|| : 5.7000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.972453 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.038433 |
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | 0.048016 |
| 2 1 1 1 | 2 8 4 5 | 11 40 | 1298 | 0.035669 |
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.043832 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | 0.069498 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | -0.044349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.196991
Printed all double excitations greater than 0.034560
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.4114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8623 %
Double Excitation Contribution : 2.1377 %
||T1||/||T2|| : 6.7661
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 2 | 26 | | 0.984659 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.030919 |
| 2 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.030696 |
| 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.029642 |
| 2 2 1 2 | 3 1 4 2 | 12 44 | 1431 | -0.033017 |
| 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | 0.032403 |
| 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.035675 |
| 1 2 2 2 | 8 1 2 1 | 31 41 | 1351 | 0.030680 |
| 2 3 1 3 | 2 3 3 2 | 8 52 | 1691 | 0.033017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.197851
Printed all double excitations greater than 0.029242
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4587
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no. 25
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 0.2664234770 7.2497515955
2 0.6020999582 16.3839732967
3 0.7934524011 21.5909381397
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.979370049940087
@@ 2 2 -459.643693568702872
@@ 2 3 -459.452341125812325
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2766 %
Double Excitation Contribution (+/-): 0.1710 % / 0.5525 %
||T1||/||T2|| : 11.7144
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.977171 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.033572 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.023313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.199275
Printed all double excitations greater than 0.017011
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1212 %
Double Excitation Contribution (+/-): 0.2439 % / 0.6349 %
||T1||/||T2|| : 10.6203
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.975354 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.020878 |
| 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | -0.019446 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | 0.031524 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | -0.032396 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | 0.023084 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.199119
Printed all double excitations greater than 0.018749
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.5909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4343 %
Double Excitation Contribution (+/-): 0.1367 % / 0.4290 %
||T1||/||T2|| : 13.2575
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 2 | 26 | | 0.979075 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.017640 |
| 2 2 1 2 | 3 1 4 2 | 12 44 | (-) 1431 | -0.015765 |
| 2 3 1 3 | 2 3 3 2 | 8 52 | (-) 1691 | 0.015765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.199433
Printed all double excitations greater than 0.015043
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2310
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 27
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 0.2914762678 7.9314727101
2 0.6282020308 17.0942468218
3 0.8236036771 22.4113960940
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.954317259191612
@@ 3 2 -459.617591496143007
@@ 3 3 -459.422189849860956
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9315 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2916 %
Double Excitation Contribution : 2.7084 %
||T1||/||T2|| : 5.9935
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.975024 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 7 2 2 4 | 32 26 | 857 | 0.033735 |
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.042876 |
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.077294 |
| 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.033719 |
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | 0.035345 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | 0.039781 |
| 3 3 1 3 | 3 1 5 1 | 15 47 | 1533 | 0.033735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.197273
Printed all double excitations greater than 0.032914
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0942 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0140 %
Double Excitation Contribution : 2.9860 %
||T1||/||T2|| : 5.7000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.972453 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.038433 |
| 3 2 1 2 | 1 3 4 1 | 10 43 | 1396 | 0.035669 |
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | 0.048016 |
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.043832 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | 0.069498 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | -0.044349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.196991
Printed all double excitations greater than 0.034560
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.4114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8623 %
Double Excitation Contribution : 2.1377 %
||T1||/||T2|| : 6.7661
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 2 | 28 | | 0.984659 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 1 4 | 1 27 | 859 | 0.033017 |
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.030919 |
| 3 2 1 2 | 1 1 4 2 | 10 44 | 1429 | 0.030696 |
| 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | 0.032403 |
| 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.035675 |
| 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | 0.029642 |
| 1 2 3 2 | 5 1 2 2 | 30 44 | 1449 | 0.030680 |
| 4 3 2 3 | 1 1 2 1 | 17 47 | 1535 | 0.033017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.197851
Printed all double excitations greater than 0.029242
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4587
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 27
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 0.2664234770 7.2497515955
2 0.6020999582 16.3839732967
3 0.7934524011 21.5909381397
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.979370049940087
@@ 3 2 -459.643693568702872
@@ 3 3 -459.452341125812325
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2766 %
Double Excitation Contribution (+/-): 0.1710 % / 0.5525 %
||T1||/||T2|| : 11.7144
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.977171 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.033572 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.023313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.199275
Printed all double excitations greater than 0.017011
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1212 %
Double Excitation Contribution (+/-): 0.2439 % / 0.6349 %
||T1||/||T2|| : 10.6203
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.975354 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.020878 |
| 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | -0.019446 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | 0.031524 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | -0.032396 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | 0.023084 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.199119
Printed all double excitations greater than 0.018749
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.5909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4343 %
Double Excitation Contribution (+/-): 0.1367 % / 0.4290 %
||T1||/||T2|| : 13.2575
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 2 | 28 | | 0.979075 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 1 4 | 1 27 | (-) 859 | 0.015765 |
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.017640 |
| 4 3 2 3 | 1 1 2 1 | 17 47 | (-) 1535 | 0.015765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.199433
Printed all double excitations greater than 0.015043
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1990
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.866
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8555232478 23.2799717952
2 0.8564767114 23.3059168613
3 0.9265356896 25.2123186343
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.390270279196216
@@ 4 2 -459.389316815531060
@@ 4 3 -459.319257837336409
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.2800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5233 %
Double Excitation Contribution : 1.4767 %
||T1||/||T2|| : 8.1682
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | -0.701376 |
| 3 2 | 1 2 | 9 | | 0.701376 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.029779 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | 0.029779 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.029779 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | -0.029779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.198518
Printed all double excitations greater than 0.024304
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.3059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5001 %
Double Excitation Contribution : 1.4999 %
||T1||/||T2|| : 8.1037
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.701344 |
| 3 2 | 1 2 | 9 | | 0.701344 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.029780 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.029780 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.198494
Printed all double excitations greater than 0.024494
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.2123 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4429 %
Double Excitation Contribution : 1.5571 %
||T1||/||T2|| : 7.9513
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 16 | | -0.700743 |
| 3 2 | 2 2 | 10 | | 0.700743 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 2 2 4 | 28 11 | 358 | -0.031394 |
| 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | 0.031394 |
| 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | -0.031394 |
| 3 1 1 2 | 2 7 4 2 | 11 30 | 968 | -0.031394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.198437
Printed all double excitations greater than 0.024956
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3963
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8170791215 22.2338539044
2 0.8584955007 23.3608509115
3 0.8890274114 24.1916664644
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.428714405474011
@@ 4 2 -459.387298026270116
@@ 4 3 -459.356766115565335
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.2339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6252 %
Double Excitation Contribution (+/-): 0.0911 % / 0.2838 %
||T1||/||T2|| : 16.3026
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.703948 |
| 3 2 | 1 2 | 9 | | 0.703948 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.013874 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.013874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.199625
Printed all double excitations greater than 0.012245
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.3609 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5605 %
Double Excitation Contribution (+/-): 0.0860 % / 0.3535 %
||T1||/||T2|| : 15.0509
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.705036 |
| 3 2 | 1 2 | 9 | | -0.705036 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 10 10 | (-) 307 | 0.010132 |
| 3 2 1 1 | 1 1 5 4 | 13 10 | (-) 310 | -0.003743 |
| 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | 0.010146 |
| 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | 0.004632 |
| 3 2 1 1 | 1 1 4 5 | 10 13 | (-) 406 | -0.003743 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | 0.005534 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | 0.004632 |
| 3 2 1 1 | 1 1 5 5 | 13 13 | (-) 409 | 0.003038 |
| 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | -0.003177 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | 0.005534 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | 0.010146 |
| 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | -0.003177 |
| 1 2 3 1 | 7 1 1 4 | 24 10 | (-) 321 | 0.006568 |
| 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | -0.007529 |
| 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | -0.008829 |
| 1 2 3 1 | 4 1 2 4 | 29 10 | (-) 326 | 0.005725 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | -0.006062 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.008829 |
| 1 2 3 1 | 3 1 2 5 | 28 13 | (-) 424 | 0.002973 |
| 1 2 3 1 | 4 1 2 5 | 29 13 | (-) 425 | -0.003061 |
| 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | -0.002973 |
| 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | 0.004915 |
| 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | 0.006291 |
| 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | -0.005574 |
| 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | 0.002957 |
| 1 2 3 1 | 8 2 2 5 | 33 14 | (-) 462 | -0.002957 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | 0.006062 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.008829 |
| 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | -0.002973 |
| 3 1 1 2 | 2 2 5 1 | 14 17 | (-) 542 | -0.002957 |
| 3 1 1 2 | 1 3 4 2 | 10 26 | (-) 835 | 0.006568 |
| 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | 0.004915 |
| 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | -0.007529 |
| 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | 0.006291 |
| 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | -0.005574 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | 0.008829 |
| 3 1 1 2 | 1 7 5 2 | 13 30 | (-) 970 | -0.002973 |
| 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | -0.002957 |
| 3 1 1 2 | 1 8 4 2 | 10 31 | (-) 1000 | 0.005725 |
| 3 1 1 2 | 1 8 5 2 | 13 31 | (-) 1003 | -0.003061 |
| 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | 0.003111 |
| 1 1 3 2 | 1 2 2 1 | 26 17 | (-) 554 | 0.005539 |
| 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | -0.005607 |
| 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | 0.006243 |
| 1 1 3 2 | 8 2 2 1 | 33 17 | (-) 561 | -0.011422 |
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.010618 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | -0.005791 |
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | -0.003460 |
| 1 1 3 2 | 3 3 2 2 | 28 26 | (-) 853 | -0.003111 |
| 1 1 3 2 | 4 3 2 2 | 29 26 | (-) 854 | 0.003776 |
| 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | 0.003111 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | -0.007549 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.005791 |
| 1 1 3 2 | 8 4 1 2 | 25 27 | (-) 883 | -0.003078 |
| 1 1 3 2 | 1 4 2 2 | 26 27 | (-) 884 | -0.004114 |
| 1 1 3 2 | 2 4 2 2 | 27 27 | (-) 885 | 0.007263 |
| 1 1 3 2 | 4 4 2 2 | 29 27 | (-) 887 | -0.004516 |
| 1 1 3 2 | 7 5 1 2 | 24 28 | (+) 915 | -0.003068 |
| 1 1 3 2 | 8 5 1 2 | 25 28 | (+) 916 | 0.004402 |
| 1 1 3 2 | 8 5 1 2 | 25 28 | (-) 916 | -0.004114 |
| 1 1 3 2 | 2 5 2 2 | 27 28 | (-) 918 | 0.003625 |
| 1 1 3 2 | 3 5 2 2 | 28 28 | (-) 919 | -0.005539 |
| 1 1 3 2 | 8 5 2 2 | 33 28 | (-) 924 | 0.005539 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | 0.007288 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | -0.003460 |
| 1 1 3 2 | 8 6 1 2 | 25 29 | (+) 949 | -0.005669 |
| 1 1 3 2 | 8 6 1 2 | 25 29 | (-) 949 | 0.007263 |
| 1 1 3 2 | 1 6 2 2 | 26 29 | (-) 950 | 0.003625 |
| 1 1 3 2 | 2 6 2 2 | 27 29 | (-) 951 | -0.003086 |
| 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | 0.005607 |
| 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | -0.005607 |
| 1 1 3 2 | 7 7 1 2 | 24 30 | (-) 981 | 0.003111 |
| 1 1 3 2 | 1 7 2 2 | 26 30 | (-) 983 | 0.005539 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | -0.005607 |
| 1 1 3 2 | 3 7 2 2 | 28 30 | (-) 985 | 0.011422 |
| 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | -0.006243 |
| 1 1 3 2 | 7 8 1 2 | 24 31 | (-) 1014 | 0.003776 |
| 1 1 3 2 | 8 8 1 2 | 25 31 | (+) 1015 | 0.004009 |
| 1 1 3 2 | 8 8 1 2 | 25 31 | (-) 1015 | -0.004516 |
| 1 1 3 2 | 1 8 2 2 | 26 31 | (+) 1016 | 0.004198 |
| 1 1 3 2 | 2 8 2 2 | 27 31 | (+) 1017 | -0.004255 |
| 1 1 3 2 | 4 8 2 2 | 29 31 | (-) 1019 | 0.003658 |
| 4 1 1 1 | 1 5 2 2 | 2 13 | (-) 1295 | -0.008924 |
| 4 1 1 1 | 1 8 3 2 | 3 16 | (-) 1347 | 0.003662 |
| 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | -0.003088 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | 0.004745 |
| 4 1 1 1 | 1 3 3 4 | 3 27 | (+) 1534 | -0.006062 |
| 4 1 1 1 | 1 3 3 4 | 3 27 | (-) 1534 | -0.008924 |
| 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | 0.010707 |
| 3 1 2 1 | 2 3 1 4 | 7 27 | (-) 1538 | 0.004080 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | 0.004214 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | -0.004114 |
| 3 1 2 1 | 3 3 2 4 | 11 27 | (-) 1542 | 0.003662 |
| 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | 0.002739 |
| 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | -0.004363 |
| 3 1 2 1 | 2 6 2 4 | 10 30 | (+) 1592 | -0.004136 |
| 3 1 2 1 | 3 6 2 4 | 11 30 | (+) 1593 | 0.004034 |
| 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | -0.005058 |
| 3 1 2 1 | 1 1 2 5 | 9 33 | (-) 1642 | 0.002867 |
| 3 1 2 1 | 2 1 2 5 | 10 33 | (+) 1643 | 0.003731 |
| 3 1 2 1 | 2 1 2 5 | 10 33 | (-) 1643 | -0.003282 |
| 3 1 2 1 | 2 2 2 5 | 10 34 | (-) 1660 | -0.003974 |
| 2 1 3 1 | 2 4 1 2 | 13 12 | (-) 1289 | 0.008924 |
| 2 1 3 1 | 3 7 1 2 | 14 15 | (-) 1341 | -0.003662 |
| 2 1 3 1 | 2 2 2 4 | 16 26 | (-) 1530 | 0.003498 |
| 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | -0.004315 |
| 2 1 3 1 | 3 5 2 4 | 17 29 | (-) 1582 | -0.002740 |
| 2 1 3 1 | 2 6 1 4 | 13 30 | (+) 1595 | -0.004380 |
| 4 2 1 2 | 1 2 5 2 | 5 45 | (-) 1842 | -0.003498 |
| 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | 0.004315 |
| 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | 0.003088 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | -0.004745 |
| 3 2 2 2 | 1 2 2 2 | 9 45 | (+) 1846 | -0.006062 |
| 3 2 2 2 | 1 2 2 2 | 9 45 | (-) 1846 | -0.008924 |
| 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | -0.002739 |
| 2 2 3 2 | 2 2 1 2 | 13 45 | (-) 1850 | -0.004080 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | -0.004214 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | 0.004114 |
| 2 2 3 2 | 3 2 2 2 | 17 45 | (-) 1854 | 0.003662 |
| 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | -0.010707 |
| 4 3 1 3 | 1 3 2 1 | 2 49 | (+) 1907 | 0.004380 |
| 3 3 2 3 | 1 2 1 1 | 6 48 | (-) 1894 | 0.002740 |
| 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | 0.005058 |
| 3 3 2 3 | 2 3 2 2 | 10 52 | (-) 1966 | 0.003974 |
| 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | 0.004363 |
| 2 3 3 3 | 2 2 2 1 | 16 48 | (+) 1904 | 0.004136 |
| 2 3 3 3 | 3 2 2 1 | 17 48 | (+) 1905 | -0.004034 |
| 2 3 3 3 | 1 2 2 2 | 15 51 | (-) 1954 | -0.002867 |
| 2 3 3 3 | 2 2 2 2 | 16 51 | (+) 1955 | -0.003731 |
| 2 3 3 3 | 2 2 2 2 | 16 51 | (-) 1955 | 0.003282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9990
Printed all single excitations greater than 0.199560
Printed all double excitations greater than 0.002652
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.1917 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6317 %
Double Excitation Contribution (+/-): 0.0853 % / 0.2830 %
||T1||/||T2|| : 16.4481
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 16 | | 0.701425 |
| 3 2 | 2 2 | 10 | | 0.701425 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | -0.014934 |
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | 0.014934 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.199631
Printed all double excitations greater than 0.012137
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 52
Number of t2 amplitudes : 2653
Total number of amplitudes in ccsd : 2705
Iter. 1: Coupled cluster RSTAR energy : -460.2457935269498535
Iter. 1: Coupled cluster CCSD energy : -460.2577409961733110
Iter. 2: Coupled cluster CCSD energy : -460.2607554120614282
Iter. 3: Coupled cluster CCSD energy : -460.2609035731646827
Iter. 4: Coupled cluster CCSD energy : -460.2609136263054097
Iter. 5: Coupled cluster CCSD energy : -460.2609072306746043
Iter. 6: Coupled cluster CCSD energy : -460.2609076388629319
Iter. 7: Coupled cluster CCSD energy : -460.2609076857614241
Iter. 8: Coupled cluster CCSD energy : -460.2609076541738773
Iter. 9: Coupled cluster CCSD energy : -460.2609076578599456
CCSD energy converged to within 0.10D-07 is -460.260907657860
Final 2-norm of the CC vector function: 2.17648911D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0884941229
Total RSTAR energy: -460.2457935269
Total CCSD energy: -460.2609076579
+--------------------------------------------+
! 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: 2705
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 0.4742872100 12.9060114961
2 0.7532983229 20.4982900894
3 0.7987696225 21.7356270943
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.786620447898315
@@ 1 2 -459.507609334950530
@@ 1 3 -459.462138035315490
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1789 %
Double Excitation Contribution : 3.8211 %
||T1||/||T2|| : 5.0170
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 | 33 | | 0.968866 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | 0.051742 |
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.081472 |
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.061027 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | 0.043375 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | 0.043375 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.196142
Printed all double excitations greater than 0.039095
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.4983 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.9750 %
Double Excitation Contribution : 31.0250 %
||T1||/||T2|| : 1.4910
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 25 | | -0.774126 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.146685 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | -0.175471 |
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.226130 |
| 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | 0.151914 |
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.226131 |
| 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | 0.151915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8944
Printed all single excitations greater than 0.166102
Printed all double excitations greater than 0.111400
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.7356 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2467 %
Double Excitation Contribution : 4.7533 %
||T1||/||T2|| : 4.4764
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 34 | | 0.919556 |
| 2 2 | 2 2 | 45 | | -0.201016 |
| 3 3 | 2 2 | 51 | | -0.201016 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 4 | 34 26 | 587 | 0.051532 |
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.045685 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | 0.057450 |
| 1 1 1 1 | 6 1 5 5 | 38 33 | 736 | 0.059653 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | 0.046082 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | 0.046082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.195189
Printed all double excitations greater than 0.043604
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5358
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 0.3600509231 9.7974840049
2 0.6928824318 18.8542900647
3 0.7255419971 19.7430020426
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.900856734714750
@@ 1 2 -459.568025226034081
@@ 1 3 -459.535365660794241
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3303 %
Double Excitation Contribution (+/-): 0.1281 % / 0.5416 %
||T1||/||T2|| : 12.1788
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 | 33 | | 0.960237 |
| 1 1 | 2 5 | 34 | | -0.215716 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.020681 |
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.026165 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.020579 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.020579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.199329
Printed all double excitations greater than 0.016367
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2077 %
Double Excitation Contribution (+/-): 0.1259 % / 0.6665 %
||T1||/||T2|| : 11.1896
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 | 33 | | 0.204884 |
| 1 1 | 2 5 | 34 | | 0.942254 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | -0.027474 |
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.021357 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.020902 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.020902 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.199206
Printed all double excitations greater than 0.017803
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0053 %
Double Excitation Contribution (+/-): 0.1163 % / 1.8784 %
||T1||/||T2|| : 7.0095
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 25 | | -0.731262 |
| 2 2 | 1 2 | 44 | | -0.386800 |
| 3 3 | 1 2 | 50 | | -0.386803 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.031240 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | -0.044608 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.035501 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.035501 |
| 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | 0.030148 |
| 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | 0.039050 |
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | -0.039050 |
| 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | 0.030148 |
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | 0.039050 |
| 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | -0.039050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9205
Printed all single excitations greater than 0.197995
Printed all double excitations greater than 0.028247
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2310
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 0.2865259206 7.7967669109
2 0.6215200462 16.9124207706
3 0.8112592899 22.0754882316
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.974381737285967
@@ 2 2 -459.639387611687880
@@ 2 3 -459.449648367951966
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3362 %
Double Excitation Contribution : 4.6638 %
||T1||/||T2|| : 4.5212
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.964159 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.117544 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | 0.044233 |
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.066461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.195280
Printed all double excitations greater than 0.043192
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2058 %
Double Excitation Contribution : 4.7942 %
||T1||/||T2|| : 4.4563
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.962139 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | 0.055283 |
| 1 1 2 1 | 4 7 1 5 | 19 39 | 1273 | 0.044098 |
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.059656 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | 0.095300 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | -0.064314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.195147
Printed all double excitations greater than 0.043791
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8687 %
Double Excitation Contribution : 10.1313 %
||T1||/||T2|| : 2.9783
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 2 | 26 | | 0.939710 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.229896 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | 0.075384 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | 0.066868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.189598
Printed all double excitations greater than 0.063659
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4587
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 0.2636497766 7.1742753673
2 0.5975108123 16.2590962837
3 0.7801972669 21.2302475886
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.997257881281882
@@ 2 2 -459.663396845538898
@@ 2 3 -459.480710390980278
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1743 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9234 %
Double Excitation Contribution (+/-): 0.1511 % / 0.9254 %
||T1||/||T2|| : 9.5859
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.974728 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.050053 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.026669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.198921
Printed all double excitations greater than 0.020751
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7842 %
Double Excitation Contribution (+/-): 0.2134 % / 1.0024 %
||T1||/||T2|| : 9.0139
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.973211 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 4 7 1 5 | 19 39 | (-) 1273 | -0.025362 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | 0.028883 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | -0.046578 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | 0.031009 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.198780
Printed all double excitations greater than 0.022053
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.2302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1616 %
Double Excitation Contribution (+/-): 0.1794 % / 5.6590 %
||T1||/||T2|| : 4.0159
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 2 | 26 | | 0.948268 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.200429 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | -0.058689 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | -0.054583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.194074
Printed all double excitations greater than 0.048326
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2310
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 0.2865259206 7.7967669109
2 0.6215200462 16.9124207706
3 0.8112592899 22.0754882316
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.974381737285967
@@ 3 2 -459.639387611687880
@@ 3 3 -459.449648367951966
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3362 %
Double Excitation Contribution : 4.6638 %
||T1||/||T2|| : 4.5212
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.964159 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.066461 |
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.117544 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | 0.044233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.195280
Printed all double excitations greater than 0.043192
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2058 %
Double Excitation Contribution : 4.7942 %
||T1||/||T2|| : 4.4563
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.962139 |
+-----------------------------------------------------------------------------+
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | 0.055283 |
| 1 2 3 2 | 7 2 1 1 | 24 42 | 1377 | 0.044098 |
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.059656 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | 0.095300 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | -0.064314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.195147
Printed all double excitations greater than 0.043791
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8687 %
Double Excitation Contribution : 10.1313 %
||T1||/||T2|| : 2.9783
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 2 | 28 | | 0.939710 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.229896 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.075384 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | 0.066868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.189598
Printed all double excitations greater than 0.063659
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4587
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 0.2636497766 7.1742753673
2 0.5975108123 16.2590962837
3 0.7801972669 21.2302475886
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.997257881281882
@@ 3 2 -459.663396845538898
@@ 3 3 -459.480710390980278
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1743 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9234 %
Double Excitation Contribution (+/-): 0.1511 % / 0.9254 %
||T1||/||T2|| : 9.5859
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.974728 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.050053 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.026669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.198921
Printed all double excitations greater than 0.020751
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7842 %
Double Excitation Contribution (+/-): 0.2134 % / 1.0024 %
||T1||/||T2|| : 9.0139
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.973211 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 7 2 1 1 | 24 42 | (-) 1377 | -0.025362 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | 0.028883 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | -0.046578 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | 0.031009 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.198780
Printed all double excitations greater than 0.022053
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.2302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1616 %
Double Excitation Contribution (+/-): 0.1794 % / 5.6590 %
||T1||/||T2|| : 4.0159
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 2 | 28 | | 0.948268 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.200429 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.058689 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | -0.054583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.194074
Printed all double excitations greater than 0.048326
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1990
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 0.8187120189 22.2782873041
2 0.8477312902 23.0679418432
3 0.8540651531 23.2402950224
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.442195638943019
@@ 4 2 -459.413176367707138
@@ 4 3 -459.406842504719521
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.2783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.5317 %
Double Excitation Contribution : 87.4683 %
||T1||/||T2|| : 0.3785
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | -0.243234 |
| 3 2 | 1 2 | 9 | | -0.243234 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.846241 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.219579 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.219579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.070800
Printed all double excitations greater than 0.187049
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0679 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9324 %
Double Excitation Contribution : 3.0676 %
||T1||/||T2|| : 5.6212
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | -0.695947 |
| 3 2 | 1 2 | 9 | | 0.695947 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.037470 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | 0.037470 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.037470 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | -0.037470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.196908
Printed all double excitations greater than 0.035029
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.2403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2772 %
Double Excitation Contribution : 9.7228 %
||T1||/||T2|| : 3.0471
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.669611 |
| 3 2 | 1 2 | 9 | | 0.669611 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.251967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.190029
Printed all double excitations greater than 0.062363
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3963
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 0.7659720248 20.8431590600
2 0.8122647703 22.1028487455
3 0.8511937818 23.1621610349
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.494935633094201
@@ 4 2 -459.448642887537687
@@ 4 3 -459.409713876014052
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.8432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.8797 %
Double Excitation Contribution (+/-): 0.4875 % / 90.6328 %
||T1||/||T2|| : 0.3122
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | -0.193080 |
| 2 3 | 2 2 | 16 | | -0.083908 |
| 3 2 | 1 2 | 9 | | 0.193080 |
| 3 2 | 2 2 | 10 | | 0.083908 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.865136 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.220251 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | 0.220251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.059598
Printed all double excitations greater than 0.190914
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.1028 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3294 %
Double Excitation Contribution (+/-): 0.0997 % / 0.5709 %
||T1||/||T2|| : 12.1704
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.703304 |
| 3 2 | 1 2 | 9 | | 0.703304 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.017932 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.017932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.199328
Printed all double excitations greater than 0.016378
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8554 %
Double Excitation Contribution (+/-): 0.1545 % / 0.9901 %
||T1||/||T2|| : 9.2933
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.702108 |
| 3 2 | 1 2 | 9 | | -0.702108 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.050362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.198852
Printed all double excitations greater than 0.021397
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 52
Number of t2 amplitudes : 2653
Total number of amplitudes in ccsd : 2705
Iter. 1: Coupled cluster RSTAR energy : -460.2609076578599456
Iter. 1: Coupled cluster CC3 energy : -460.2633576191688007
Iter. 2: Coupled cluster CC3 energy : -460.2635320599439979
Iter. 3: Coupled cluster CC3 energy : -460.2635901412774047
Iter. 4: Coupled cluster CC3 energy : -460.2635907949525063
Iter. 5: Coupled cluster CC3 energy : -460.2635891014070353
Iter. 6: Coupled cluster CC3 energy : -460.2635887862517734
Iter. 7: Coupled cluster CC3 energy : -460.2635886889749486
Iter. 8: Coupled cluster CC3 energy : -460.2635886961571146
CC3 energy converged to within 0.10D-07 is -460.263588696157
Final 2-norm of the CC vector function: 3.58633087D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0884941229
Total RSTAR energy: -460.2609076579
Total CC3 energy: -460.2635886962
+--------------------------------------------+
! 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: 2705
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= 0.798770
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4718075029 12.8385352352
2 0.7200417153 19.5933317610
3 0.7954548177 21.6454266656
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.791781193234328
@@ 1 2 -459.543546980902647
@@ 1 3 -459.468133878475271
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8385 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6469 %
Double Excitation Contribution : 4.3531 %
||T1||/||T2|| : 4.6874
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 | 33 | | 0.966109 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | 0.054693 |
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.093251 |
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.064264 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | 0.045592 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | 0.045592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.195598
Printed all double excitations greater than 0.041728
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 47.5378 %
Double Excitation Contribution : 52.4622 %
||T1||/||T2|| : 0.9519
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 25 | | -0.643888 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.187475 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | -0.175939 |
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.366802 |
| 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | 0.200834 |
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.366803 |
| 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | 0.200835 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9113
Printed all single excitations greater than 0.137895
Printed all double excitations greater than 0.144862
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.6454 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4391 %
Double Excitation Contribution : 5.5609 %
||T1||/||T2|| : 4.1210
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 34 | | 0.922387 |
| 2 2 | 2 2 | 45 | | -0.207873 |
| 3 3 | 2 2 | 51 | | -0.207873 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 4 | 34 26 | 587 | 0.056009 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | 0.088142 |
| 1 1 1 1 | 6 1 5 5 | 38 33 | 736 | 0.054751 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | 0.047833 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | 0.047833 |
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.048908 |
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.048909 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.194360
Printed all double excitations greater than 0.047163
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= 0.795455
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.471810 12.838616
2 0.720084 19.594470
3 0.795459 21.645538
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.468129775138209
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8386 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6470 %
Double Excitation Contribution : 4.3530 %
||T1||/||T2|| : 4.6875
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 | 33 | | 0.966110 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | 0.054693 |
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.093249 |
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.064264 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | 0.045593 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | 0.045593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.195599
Printed all double excitations greater than 0.041728
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 47.5384 %
Double Excitation Contribution : 52.4616 %
||T1||/||T2|| : 0.9519
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 25 | | -0.643885 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.187472 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | -0.175943 |
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.366798 |
| 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | 0.200833 |
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.366799 |
| 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | 0.200833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9113
Printed all single excitations greater than 0.137896
Printed all double excitations greater than 0.144861
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.6455 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4387 %
Double Excitation Contribution : 5.5613 %
||T1||/||T2|| : 4.1208
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 34 | | 0.922386 |
| 2 2 | 2 2 | 45 | | -0.207870 |
| 3 3 | 2 2 | 51 | | -0.207869 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 4 | 34 26 | 587 | 0.056008 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | 0.088132 |
| 1 1 1 1 | 6 1 5 5 | 38 33 | 736 | 0.054753 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | 0.047833 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | 0.047833 |
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.048929 |
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.048931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.194359
Printed all double excitations greater than 0.047165
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= 0.720084
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.471909 12.841289
2 0.721499 19.632996
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= 0.721499
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.471908 12.841256
2 0.721483 19.632554
Converged root to diff. 0.000016 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.542105595371140
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6640 %
Double Excitation Contribution : 4.3360 %
||T1||/||T2|| : 4.6971
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 | 33 | | 0.966202 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | 0.054600 |
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.092894 |
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.064194 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | 0.045531 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | 0.045531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.195616
Printed all double excitations greater than 0.041646
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 48.3808 %
Double Excitation Contribution : 51.6192 %
||T1||/||T2|| : 0.9681
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 25 | | -0.649557 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.186364 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | -0.176564 |
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.361502 |
| 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | 0.199793 |
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.361502 |
| 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | 0.199793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9105
Printed all single excitations greater than 0.139113
Printed all double excitations greater than 0.143693
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.471908
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.472202 12.849276
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.472202
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.472202 12.849270
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.791386696525592
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7123 %
Double Excitation Contribution : 4.2877 %
||T1||/||T2|| : 4.7247
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 | 33 | | 0.966460 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | 0.054365 |
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.091753 |
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.063979 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | 0.045363 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | 0.045363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.195665
Printed all double excitations greater than 0.041414
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5358
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= 0.725542
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3595493433 9.7838353240
2 0.6914248359 18.8146268607
3 0.7231675629 19.6783904031
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.904039352818529
@@ 1 2 -459.572163860303249
@@ 1 3 -459.540421133225266
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2716 %
Double Excitation Contribution (+/-): 0.1360 % / 0.5923 %
||T1||/||T2|| : 11.6745
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 | 33 | | 0.960204 |
| 1 1 | 2 5 | 34 | | -0.214851 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.022762 |
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.027755 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.021391 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.021391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.199270
Printed all double excitations greater than 0.017069
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1144 %
Double Excitation Contribution (+/-): 0.1376 % / 0.7480 %
||T1||/||T2|| : 10.5791
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 | 33 | | 0.202424 |
| 1 1 | 2 5 | 34 | | 0.937640 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | -0.030044 |
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.022409 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.021490 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.021490 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.199112
Printed all double excitations greater than 0.018821
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5436 %
Double Excitation Contribution (+/-): 0.1368 % / 2.3196 %
||T1||/||T2|| : 6.3016
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 25 | | -0.732195 |
| 1 1 | 2 5 | 34 | | 0.201412 |
| 2 2 | 1 2 | 44 | | -0.379392 |
| 3 3 | 1 2 | 50 | | -0.379393 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.036753 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | -0.051765 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.038913 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.038913 |
| 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | 0.032190 |
| 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | 0.042944 |
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | -0.042944 |
| 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | 0.032190 |
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | 0.042944 |
| 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | -0.042944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9386
Printed all single excitations greater than 0.197528
Printed all double excitations greater than 0.031346
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= 0.723168
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.359550 9.783842
2 0.691426 18.814651
3 0.723166 19.678352
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.540422530680701
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2716 %
Double Excitation Contribution (+/-): 0.1360 % / 0.5923 %
||T1||/||T2|| : 11.6745
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 | 33 | | 0.960204 |
| 1 1 | 2 5 | 34 | | -0.214851 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.022762 |
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.027755 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.021391 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.021391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.199270
Printed all double excitations greater than 0.017069
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1144 %
Double Excitation Contribution (+/-): 0.1376 % / 0.7480 %
||T1||/||T2|| : 10.5792
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 | 33 | | 0.202426 |
| 1 1 | 2 5 | 34 | | 0.937643 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | -0.030044 |
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.022409 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.021490 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.021490 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.199112
Printed all double excitations greater than 0.018821
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5436 %
Double Excitation Contribution (+/-): 0.1368 % / 2.3196 %
||T1||/||T2|| : 6.3016
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 25 | | -0.732200 |
| 1 1 | 2 5 | 34 | | 0.201389 |
| 2 2 | 1 2 | 44 | | -0.379394 |
| 3 3 | 1 2 | 50 | | -0.379394 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.036753 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | -0.051764 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.038913 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.038913 |
| 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | 0.032190 |
| 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | 0.042944 |
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | -0.042944 |
| 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | 0.032190 |
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | 0.042944 |
| 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | -0.042944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9386
Printed all single excitations greater than 0.197528
Printed all double excitations greater than 0.031346
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= 0.691426
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.359554 9.783951
2 0.691453 18.815398
Converged root to diff. -0.000027 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.572135523506859
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2717 %
Double Excitation Contribution (+/-): 0.1360 % / 0.5923 %
||T1||/||T2|| : 11.6747
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 | 33 | | 0.960202 |
| 1 1 | 2 5 | 34 | | -0.214861 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.022762 |
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.027754 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.021390 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.021390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.199270
Printed all double excitations greater than 0.017069
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1152 %
Double Excitation Contribution (+/-): 0.1375 % / 0.7473 %
||T1||/||T2|| : 10.5842
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 | 33 | | 0.202439 |
| 1 1 | 2 5 | 34 | | 0.937647 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | -0.030020 |
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.022400 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.021483 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.021483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.199113
Printed all double excitations greater than 0.018812
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.359554
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.359736 9.788908
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.359736
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.359736 9.788907
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.903852971329457
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2786 %
Double Excitation Contribution (+/-): 0.1351 % / 0.5863 %
||T1||/||T2|| : 11.7309
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 | 33 | | 0.960205 |
| 1 1 | 2 5 | 34 | | -0.214968 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.022484 |
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.027571 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.021304 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.021304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.199277
Printed all double excitations greater than 0.016987
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2310
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= 0.811259
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2836444694 7.7183586351
2 0.6191354300 16.8475320631
3 0.7934066915 21.5896943163
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.979944226783914
@@ 2 2 -459.644453266182097
@@ 2 3 -459.470182004688525
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7184 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4971 %
Double Excitation Contribution : 5.5029 %
||T1||/||T2|| : 4.1439
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.959344 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.137022 |
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.071192 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.194419
Printed all double excitations greater than 0.046916
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3930 %
Double Excitation Contribution : 5.6070 %
||T1||/||T2|| : 4.1030
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.957799 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | 0.059173 |
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.063070 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | 0.111308 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | -0.070411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.194312
Printed all double excitations greater than 0.047358
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.5897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 38.8771 %
Double Excitation Contribution : 61.1229 %
||T1||/||T2|| : 0.7975
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.128429 |
| 1 2 | 3 2 | 26 | | 0.597075 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.702194 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | 0.198538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9516
Printed all single excitations greater than 0.124703
Printed all double excitations greater than 0.156362
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= 0.793407
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.283666 7.718948
2 0.619147 16.847859
3 0.793705 21.597813
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= 0.793705
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.283666 7.718940
2 0.619147 16.847858
3 0.793700 21.597677
Converged root to diff. 0.000005 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.469888650455005
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5037 %
Double Excitation Contribution : 5.4963 %
||T1||/||T2|| : 4.1466
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.959382 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.136863 |
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.071165 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.194426
Printed all double excitations greater than 0.046889
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3988 %
Double Excitation Contribution : 5.6012 %
||T1||/||T2|| : 4.1053
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.957831 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | 0.059140 |
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.063051 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | 0.111221 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | -0.070378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.194318
Printed all double excitations greater than 0.047334
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.5977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 39.4670 %
Double Excitation Contribution : 60.5330 %
||T1||/||T2|| : 0.8075
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.128020 |
| 1 2 | 3 2 | 26 | | 0.602070 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.698431 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | 0.197611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9517
Printed all single excitations greater than 0.125645
Printed all double excitations greater than 0.155606
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= 0.619147
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.283866 7.724393
2 0.619275 16.851334
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= 0.619275
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.283866 7.724390
2 0.619275 16.851334
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.644313565259438
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5631 %
Double Excitation Contribution : 5.4369 %
||T1||/||T2|| : 4.1705
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.959726 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.135432 |
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.070892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.194487
Printed all double excitations greater than 0.046634
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4563 %
Double Excitation Contribution : 5.5437 %
||T1||/||T2|| : 4.1278
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.958138 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | 0.058891 |
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.062874 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | 0.110065 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | -0.070048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.194377
Printed all double excitations greater than 0.047090
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.283866
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.284214 7.733847
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.284214
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.284213 7.733840
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -459.979375298996558
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6554 %
Double Excitation Contribution : 5.3446 %
||T1||/||T2|| : 4.2084
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.960260 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.133229 |
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.070450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.194582
Printed all double excitations greater than 0.046237
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4587
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= 0.780197
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2616042930 7.1186149284
2 0.5956702378 16.2090117042
3 0.7452693534 20.2798107145
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.001984403135054
@@ 2 2 -459.667918458322049
@@ 2 3 -459.518319342786015
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7481 %
Double Excitation Contribution (+/-): 0.1676 % / 1.0843 %
||T1||/||T2|| : 8.8815
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.973302 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.058668 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.028314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.198744
Printed all double excitations greater than 0.022377
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2090 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5262 %
Double Excitation Contribution (+/-): 0.2738 % / 1.2000 %
||T1||/||T2|| : 8.1762
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.971931 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.025841 |
| 1 1 2 1 | 4 7 1 5 | 19 39 | (-) 1273 | -0.027128 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | 0.035642 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | -0.053573 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | 0.034400 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.198521
Printed all double excitations greater than 0.024280
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 43.7371 %
Double Excitation Contribution (+/-): 1.3297 % / 54.9332 %
||T1||/||T2|| : 0.8817
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.173402 |
| 1 2 | 3 2 | 26 | | 0.598170 |
| 1 2 | 6 2 | 29 | | 0.163408 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.675403 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | -0.151458 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | -0.185229 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.132268
Printed all double excitations greater than 0.150017
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= 0.745269
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.261636 7.119467
2 0.595689 16.209512
3 0.746055 20.301196
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= 0.746055
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.261636 7.119468
2 0.595690 16.209537
3 0.746041 20.300816
Converged root to diff. 0.000014 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.517547420397648
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7508 %
Double Excitation Contribution (+/-): 0.1673 % / 1.0819 %
||T1||/||T2|| : 8.8910
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.973325 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.058527 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.028294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.198747
Printed all double excitations greater than 0.022354
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5301 %
Double Excitation Contribution (+/-): 0.2729 % / 1.1970 %
||T1||/||T2|| : 8.1873
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.971953 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.025615 |
| 1 1 2 1 | 4 7 1 5 | 19 39 | (-) 1273 | -0.027118 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | 0.035561 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | -0.053506 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | 0.034359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.198525
Printed all double excitations greater than 0.024248
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 44.4486 %
Double Excitation Contribution (+/-): 1.3123 % / 54.2391 %
||T1||/||T2|| : 0.8945
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.172346 |
| 1 2 | 3 2 | 26 | | 0.604257 |
| 1 2 | 6 2 | 29 | | 0.162895 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.670848 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | -0.150880 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | -0.184199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.133339
Printed all double excitations greater than 0.149066
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= 0.595690
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.261768 7.123061
2 0.595773 16.211817
Converged root to diff. -0.000084 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.667815360708516
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7614 %
Double Excitation Contribution (+/-): 0.1663 % / 1.0722 %
||T1||/||T2|| : 8.9297
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.973415 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.057980 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.028192 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.198758
Printed all double excitations greater than 0.022258
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5475 %
Double Excitation Contribution (+/-): 0.2687 % / 1.1838 %
||T1||/||T2|| : 8.2370
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.972043 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.024707 |
| 1 1 2 1 | 4 7 1 5 | 19 39 | (-) 1273 | -0.027037 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | 0.035084 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | -0.053089 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | 0.034184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.198542
Printed all double excitations greater than 0.024104
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.261768
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.262037 7.130393
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.262037
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.262037 7.130393
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -460.001551580415764
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7810 %
Double Excitation Contribution (+/-): 0.1646 % / 1.0544 %
||T1||/||T2|| : 9.0020
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.973582 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.056976 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.028013 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.198777
Printed all double excitations greater than 0.022081
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2310
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= 0.811259
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2836444694 7.7183586351
2 0.6191354300 16.8475320631
3 0.7934066915 21.5896943163
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.979944226783914
@@ 3 2 -459.644453266182097
@@ 3 3 -459.470182004688525
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7184 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4971 %
Double Excitation Contribution : 5.5029 %
||T1||/||T2|| : 4.1439
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.959344 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.071192 |
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.137022 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.194419
Printed all double excitations greater than 0.046916
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3930 %
Double Excitation Contribution : 5.6070 %
||T1||/||T2|| : 4.1030
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.957799 |
+-----------------------------------------------------------------------------+
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | 0.059173 |
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.063070 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | 0.111308 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | -0.070411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.194312
Printed all double excitations greater than 0.047358
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.5897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 38.8771 %
Double Excitation Contribution : 61.1229 %
||T1||/||T2|| : 0.7975
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.128429 |
| 1 3 | 3 2 | 28 | | 0.597075 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.702194 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | 0.198538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9516
Printed all single excitations greater than 0.124703
Printed all double excitations greater than 0.156362
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= 0.793407
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.283666 7.718948
2 0.619147 16.847859
3 0.793705 21.597813
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= 0.793705
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.283666 7.718940
2 0.619147 16.847858
3 0.793700 21.597677
Converged root to diff. 0.000005 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.469888650455005
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5037 %
Double Excitation Contribution : 5.4963 %
||T1||/||T2|| : 4.1466
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.959382 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.071165 |
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.136863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.194426
Printed all double excitations greater than 0.046889
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3988 %
Double Excitation Contribution : 5.6012 %
||T1||/||T2|| : 4.1053
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.957831 |
+-----------------------------------------------------------------------------+
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | 0.059140 |
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.063051 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | 0.111221 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | -0.070378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.194318
Printed all double excitations greater than 0.047334
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.5977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 39.4670 %
Double Excitation Contribution : 60.5330 %
||T1||/||T2|| : 0.8075
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.128020 |
| 1 3 | 3 2 | 28 | | 0.602070 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.698431 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | 0.197611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9517
Printed all single excitations greater than 0.125645
Printed all double excitations greater than 0.155606
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= 0.619147
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.283866 7.724393
2 0.619275 16.851334
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= 0.619275
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.283866 7.724390
2 0.619275 16.851334
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.644313565259438
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5631 %
Double Excitation Contribution : 5.4369 %
||T1||/||T2|| : 4.1705
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.959726 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.070892 |
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.135432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.194487
Printed all double excitations greater than 0.046634
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4563 %
Double Excitation Contribution : 5.5437 %
||T1||/||T2|| : 4.1278
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.958138 |
+-----------------------------------------------------------------------------+
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | 0.058891 |
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.062874 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | 0.110065 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | -0.070048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.194377
Printed all double excitations greater than 0.047090
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.283866
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.284214 7.733847
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.284214
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.284213 7.733840
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -459.979375298996558
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6554 %
Double Excitation Contribution : 5.3446 %
||T1||/||T2|| : 4.2084
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.960260 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.070450 |
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.133229 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.194582
Printed all double excitations greater than 0.046237
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4587
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= 0.780197
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2616042930 7.1186149284
2 0.5956702378 16.2090117042
3 0.7452693534 20.2798107145
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.001984403135054
@@ 3 2 -459.667918458322049
@@ 3 3 -459.518319342786015
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7481 %
Double Excitation Contribution (+/-): 0.1676 % / 1.0843 %
||T1||/||T2|| : 8.8815
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.973302 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.058668 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.028314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.198744
Printed all double excitations greater than 0.022377
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2090 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5262 %
Double Excitation Contribution (+/-): 0.2738 % / 1.2000 %
||T1||/||T2|| : 8.1762
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.971931 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.025841 |
| 1 2 3 2 | 7 2 1 1 | 24 42 | (-) 1377 | -0.027128 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | 0.035642 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | -0.053573 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | 0.034400 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.198521
Printed all double excitations greater than 0.024280
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 43.7371 %
Double Excitation Contribution (+/-): 1.3297 % / 54.9332 %
||T1||/||T2|| : 0.8817
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.173402 |
| 1 3 | 3 2 | 28 | | 0.598170 |
| 1 3 | 6 2 | 31 | | 0.163408 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.675403 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.151458 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | -0.185229 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.132268
Printed all double excitations greater than 0.150017
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= 0.745269
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.261636 7.119467
2 0.595689 16.209512
3 0.746055 20.301196
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= 0.746055
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.261636 7.119468
2 0.595690 16.209537
3 0.746041 20.300816
Converged root to diff. 0.000014 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.517547420397648
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7508 %
Double Excitation Contribution (+/-): 0.1673 % / 1.0819 %
||T1||/||T2|| : 8.8910
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.973325 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.058527 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.028294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.198747
Printed all double excitations greater than 0.022354
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5301 %
Double Excitation Contribution (+/-): 0.2729 % / 1.1970 %
||T1||/||T2|| : 8.1873
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.971953 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.025615 |
| 1 2 3 2 | 7 2 1 1 | 24 42 | (-) 1377 | -0.027118 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | 0.035561 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | -0.053506 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | 0.034359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.198525
Printed all double excitations greater than 0.024248
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 44.4486 %
Double Excitation Contribution (+/-): 1.3123 % / 54.2391 %
||T1||/||T2|| : 0.8945
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.172346 |
| 1 3 | 3 2 | 28 | | 0.604257 |
| 1 3 | 6 2 | 31 | | 0.162895 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.670848 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.150880 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | -0.184199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.133339
Printed all double excitations greater than 0.149066
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= 0.595690
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.261768 7.123061
2 0.595773 16.211817
Converged root to diff. -0.000084 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.667815360708516
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7614 %
Double Excitation Contribution (+/-): 0.1663 % / 1.0722 %
||T1||/||T2|| : 8.9297
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.973415 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.057980 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.028192 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.198758
Printed all double excitations greater than 0.022258
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5475 %
Double Excitation Contribution (+/-): 0.2687 % / 1.1838 %
||T1||/||T2|| : 8.2370
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.972043 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.024707 |
| 1 2 3 2 | 7 2 1 1 | 24 42 | (-) 1377 | -0.027037 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | 0.035084 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | -0.053089 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | 0.034184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.198542
Printed all double excitations greater than 0.024104
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.261768
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.262037 7.130393
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.262037
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.262037 7.130393
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -460.001551580415764
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7810 %
Double Excitation Contribution (+/-): 0.1646 % / 1.0544 %
||T1||/||T2|| : 9.0020
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.973582 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.056976 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.028013 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.198777
Printed all double excitations greater than 0.022081
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1990
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= 0.854065
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7272037710 19.7882212124
2 0.8453926482 23.0043041594
3 0.8490944285 23.1050347253
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.536384925128232
@@ 4 2 -459.418196047921299
@@ 4 3 -459.414494267624207
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.7882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9314 %
Double Excitation Contribution : 99.0686 %
||T1||/||T2|| : 0.0970
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | -0.056156 |
| 2 3 | 2 2 | 16 | | -0.038573 |
| 3 2 | 1 2 | 9 | | -0.056156 |
| 3 2 | 2 2 | 10 | | -0.038573 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.925711 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.201622 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.201622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.019302
Printed all double excitations greater than 0.199066
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7295 %
Double Excitation Contribution : 3.2705 %
||T1||/||T2|| : 5.4384
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | -0.695260 |
| 3 2 | 1 2 | 9 | | 0.695260 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.038056 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | 0.038056 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.038056 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | -0.038056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.196702
Printed all double excitations greater than 0.036169
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4900 %
Double Excitation Contribution : 3.5100 %
||T1||/||T2|| : 5.2431
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.693806 |
| 3 2 | 1 2 | 9 | | 0.693806 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.077371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.196459
Printed all double excitations greater than 0.037470
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= 0.849094
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.727419 19.794076
2 0.845397 23.004417
3 0.849101 23.105212
Converged root to diff. -0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.414487766793911
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.7941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9348 %
Double Excitation Contribution : 99.0652 %
||T1||/||T2|| : 0.0971
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | -0.056294 |
| 2 3 | 2 2 | 16 | | -0.038592 |
| 3 2 | 1 2 | 9 | | -0.056294 |
| 3 2 | 2 2 | 10 | | -0.038592 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.925631 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.201719 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.201719 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.019337
Printed all double excitations greater than 0.199063
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7295 %
Double Excitation Contribution : 3.2705 %
||T1||/||T2|| : 5.4384
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | -0.695260 |
| 3 2 | 1 2 | 9 | | 0.695260 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.038056 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | 0.038056 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.038056 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | -0.038056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.196702
Printed all double excitations greater than 0.036169
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4883 %
Double Excitation Contribution : 3.5117 %
||T1||/||T2|| : 5.2418
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.693800 |
| 3 2 | 1 2 | 9 | | 0.693800 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.077487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.196457
Printed all double excitations greater than 0.037479
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= 0.845397
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.727578 19.798397
2 0.845400 23.004501
Converged root to diff. -0.000003 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.418188825176117
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.7984 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9363 %
Double Excitation Contribution : 99.0637 %
||T1||/||T2|| : 0.0972
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | -0.056341 |
| 2 3 | 2 2 | 16 | | -0.038621 |
| 3 2 | 1 2 | 9 | | -0.056341 |
| 3 2 | 2 2 | 10 | | -0.038621 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.925569 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.201814 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.201814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.019352
Printed all double excitations greater than 0.199062
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0045 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7295 %
Double Excitation Contribution : 3.2705 %
||T1||/||T2|| : 5.4384
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | -0.695260 |
| 3 2 | 1 2 | 9 | | 0.695260 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.038056 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | 0.038056 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.038056 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | -0.038056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.196702
Printed all double excitations greater than 0.036169
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.727578
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.732348 19.928190
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.732348
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.732165 19.923219
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.732165
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.732172 19.923411
Converged root to diff. -0.000007 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.531416809417522
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.9234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0227 %
Double Excitation Contribution : 98.9773 %
||T1||/||T2|| : 0.1017
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | -0.059524 |
| 2 3 | 2 2 | 16 | | -0.039426 |
| 3 2 | 1 2 | 9 | | -0.059524 |
| 3 2 | 2 2 | 10 | | -0.039426 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.923723 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.204150 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.204150 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.020226
Printed all double excitations greater than 0.198975
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3963
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= 0.851194
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6714055495 18.2698743689
2 0.8098357608 22.0367520344
3 0.8481881035 23.0803723667
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.592183146629566
@@ 4 2 -459.453752935345562
@@ 4 3 -459.415400592654294
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.2699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6568 %
Double Excitation Contribution (+/-): 0.3942 % / 97.9490 %
||T1||/||T2|| : 0.1298
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | -0.071992 |
| 2 3 | 2 2 | 16 | | -0.055389 |
| 3 2 | 1 2 | 9 | | 0.071992 |
| 3 2 | 2 2 | 10 | | 0.055389 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.922201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9311
Printed all single excitations greater than 0.025743
Printed all double excitations greater than 0.198336
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0368 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2730 %
Double Excitation Contribution (+/-): 0.1027 % / 0.6243 %
||T1||/||T2|| : 11.6857
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.703191 |
| 3 2 | 1 2 | 9 | | 0.703191 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.018228 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.018228 |
| 1 1 3 2 | 3 3 2 2 | 28 26 | (-) 853 | -0.017708 |
| 1 1 3 2 | 7 7 1 2 | 24 30 | (-) 981 | -0.017708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.199272
Printed all double excitations greater than 0.017053
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9354 %
Double Excitation Contribution (+/-): 0.2213 % / 0.8433 %
||T1||/||T2|| : 9.6400
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.702777 |
| 3 2 | 1 2 | 9 | | -0.702777 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.026027 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | -0.031064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.198933
Printed all double excitations greater than 0.020636
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= 0.848188
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.671540 18.273534
2 0.809838 22.036807
3 0.848191 23.080438
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.415398190257235
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.2735 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6592 %
Double Excitation Contribution (+/-): 0.3941 % / 97.9466 %
||T1||/||T2|| : 0.1299
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | -0.072079 |
| 2 3 | 2 2 | 16 | | -0.055385 |
| 3 2 | 1 2 | 9 | | 0.072079 |
| 3 2 | 2 2 | 10 | | 0.055385 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.922189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9311
Printed all single excitations greater than 0.025762
Printed all double excitations greater than 0.198334
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0368 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2730 %
Double Excitation Contribution (+/-): 0.1027 % / 0.6243 %
||T1||/||T2|| : 11.6857
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.703191 |
| 3 2 | 1 2 | 9 | | 0.703191 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.018228 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.018228 |
| 1 1 3 2 | 3 3 2 2 | 28 26 | (-) 853 | -0.017708 |
| 1 1 3 2 | 7 7 1 2 | 24 30 | (-) 981 | -0.017708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.199272
Printed all double excitations greater than 0.017053
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9353 %
Double Excitation Contribution (+/-): 0.2213 % / 0.8434 %
||T1||/||T2|| : 9.6395
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.702777 |
| 3 2 | 1 2 | 9 | | -0.702777 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.026049 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | -0.031065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.198932
Printed all double excitations greater than 0.020637
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= 0.809838
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.673230 18.319510
2 0.809863 22.037497
Converged root to diff. -0.000025 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.453725553370248
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.3195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7012 %
Double Excitation Contribution (+/-): 0.3965 % / 97.9023 %
||T1||/||T2|| : 0.1316
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | -0.073239 |
| 2 3 | 2 2 | 16 | | -0.055754 |
| 3 2 | 1 2 | 9 | | 0.073239 |
| 3 2 | 2 2 | 10 | | 0.055754 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.921414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9306
Printed all single excitations greater than 0.026086
Printed all double excitations greater than 0.198291
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2730 %
Double Excitation Contribution (+/-): 0.1027 % / 0.6243 %
||T1||/||T2|| : 11.6857
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.703191 |
| 3 2 | 1 2 | 9 | | 0.703191 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.018228 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.018228 |
| 1 1 3 2 | 3 3 2 2 | 28 26 | (-) 853 | -0.017708 |
| 1 1 3 2 | 7 7 1 2 | 24 30 | (-) 981 | -0.017708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.199272
Printed all double excitations greater than 0.017053
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.673230
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.678749 18.469694
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.678749
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.678542 18.464065
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.678542
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.678550 18.464275
Converged root to diff. -0.000008 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.585039051726312
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.4643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8457 %
Double Excitation Contribution (+/-): 0.4031 % / 97.7512 %
||T1||/||T2|| : 0.1371
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | -0.077229 |
| 2 3 | 2 2 | 16 | | -0.056827 |
| 3 2 | 1 2 | 9 | | 0.077229 |
| 3 2 | 2 2 | 10 | | 0.056827 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.919080 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.200589 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | 0.200589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.027172
Printed all double excitations greater than 0.198146
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -460.0884941229
Total MP2 energy: -460.2453101245
Total CC2 energy: -460.2457935269
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4778933 | 13.00414 | 104885.448 | 97.62 |
| ^1A1 | 2 | 0.8047125 | 21.89734 | 176613.987 | 97.47 |
| ^1A1 | 3 | 0.8373286 | 22.78487 | 183772.381 | 92.08 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3613312 | 9.83232 | 79303.026 | 99.53 |
| ^3A1 | 2 | 0.6959595 | 18.93802 | 152745.450 | 99.50 |
| ^3A1 | 3 | 0.7406725 | 20.15472 | 162558.819 | 99.49 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2914763 | 7.93147 | 63971.646 | 97.29 |
| ^1B1 | 2 | 0.6282020 | 17.09425 | 137874.408 | 97.01 |
| ^1B1 | 3 | 0.8236037 | 22.41140 | 180760.112 | 97.86 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2664235 | 7.24975 | 58473.194 | 99.28 |
| ^3B1 | 2 | 0.6021000 | 16.38397 | 132145.665 | 99.12 |
| ^3B1 | 3 | 0.7934524 | 21.59094 | 174142.672 | 99.43 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2914763 | 7.93147 | 63971.646 | 97.29 |
| ^1B2 | 2 | 0.6282020 | 17.09425 | 137874.408 | 97.01 |
| ^1B2 | 3 | 0.8236037 | 22.41140 | 180760.112 | 97.86 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2664235 | 7.24975 | 58473.194 | 99.28 |
| ^3B2 | 2 | 0.6021000 | 16.38397 | 132145.665 | 99.12 |
| ^3B2 | 3 | 0.7934524 | 21.59094 | 174142.672 | 99.43 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8555232 | 23.27997 | 187765.648 | 98.52 |
| ^1A2 | 2 | 0.8564767 | 23.30592 | 187974.909 | 98.50 |
| ^1A2 | 3 | 0.9265357 | 25.21232 | 203351.077 | 98.44 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.8170791 | 22.23385 | 179328.137 | 99.63 |
| ^3A2 | 2 | 0.8584955 | 23.36085 | 188417.982 | 99.56 |
| ^3A2 | 3 | 0.8890274 | 24.19167 | 195118.962 | 99.63 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.7679002563
2 ^1A1 -459.4410809842
3 ^1A1 -459.4084649426
1 ^3A1 -459.8844623488
2 ^3A1 -459.5498340425
3 ^3A1 -459.5051210416
1 ^1B1 -459.9543172592
2 ^1B1 -459.6175914961
3 ^1B1 -459.4221898499
1 ^3B1 -459.9793700499
2 ^3B1 -459.6436935687
3 ^3B1 -459.4523411258
1 ^1B2 -459.9543172592
2 ^1B2 -459.6175914961
3 ^1B2 -459.4221898499
1 ^3B2 -459.9793700499
2 ^3B2 -459.6436935687
3 ^3B2 -459.4523411258
1 ^1A2 -459.3902702792
2 ^1A2 -459.3893168155
3 ^1A2 -459.3192578373
1 ^3A2 -459.4287144055
2 ^3A2 -459.3872980263
3 ^3A2 -459.3567661156
Total SCF energy: -460.0884941229
Total RSTAR energy: -460.2457935269
Total CCSD energy: -460.2609076579
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4742872 | 12.90601 | 104094.010 | 96.18 |
| ^1A1 | 2 | 0.7532983 | 20.49829 | 165329.870 | 68.97 |
| ^1A1 | 3 | 0.7987696 | 21.73563 | 175309.667 | 95.25 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3600509 | 9.79748 | 79022.043 | 99.33 |
| ^3A1 | 2 | 0.6928824 | 18.85429 | 152070.115 | 99.21 |
| ^3A1 | 3 | 0.7255420 | 19.74300 | 159238.061 | 98.01 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2865259 | 7.79677 | 62885.170 | 95.34 |
| ^1B1 | 2 | 0.6215200 | 16.91242 | 136407.882 | 95.21 |
| ^1B1 | 3 | 0.8112593 | 22.07549 | 178050.832 | 89.87 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2636498 | 7.17428 | 57864.437 | 98.92 |
| ^3B1 | 2 | 0.5975108 | 16.25910 | 131138.464 | 98.78 |
| ^3B1 | 3 | 0.7801973 | 21.23025 | 171233.506 | 94.16 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2865259 | 7.79677 | 62885.170 | 95.34 |
| ^1B2 | 2 | 0.6215200 | 16.91242 | 136407.882 | 95.21 |
| ^1B2 | 3 | 0.8112593 | 22.07549 | 178050.832 | 89.87 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2636498 | 7.17428 | 57864.437 | 98.92 |
| ^3B2 | 2 | 0.5975108 | 16.25910 | 131138.464 | 98.78 |
| ^3B2 | 3 | 0.7801973 | 21.23025 | 171233.506 | 94.16 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8187120 | 22.27829 | 179686.517 | 12.53 |
| ^1A2 | 2 | 0.8477313 | 23.06794 | 186055.511 | 96.93 |
| ^1A2 | 3 | 0.8540652 | 23.24030 | 187445.633 | 90.28 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.7659720 | 20.84316 | 168111.426 | 8.88 |
| ^3A2 | 2 | 0.8122648 | 22.10285 | 178271.509 | 99.33 |
| ^3A2 | 3 | 0.8511938 | 23.16216 | 186815.440 | 98.86 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.7866204479
2 ^1A1 -459.5076093350
3 ^1A1 -459.4621380353
1 ^3A1 -459.9008567347
2 ^3A1 -459.5680252260
3 ^3A1 -459.5353656608
1 ^1B1 -459.9743817373
2 ^1B1 -459.6393876117
3 ^1B1 -459.4496483680
1 ^3B1 -459.9972578813
2 ^3B1 -459.6633968455
3 ^3B1 -459.4807103910
1 ^1B2 -459.9743817373
2 ^1B2 -459.6393876117
3 ^1B2 -459.4496483680
1 ^3B2 -459.9972578813
2 ^3B2 -459.6633968455
3 ^3B2 -459.4807103910
1 ^1A2 -459.4421956389
2 ^1A2 -459.4131763677
3 ^1A2 -459.4068425047
1 ^3A2 -459.4949356331
2 ^3A2 -459.4486428875
3 ^3A2 -459.4097138760
Total SCF energy: -460.0884941229
Total RSTAR energy: -460.2609076579
Total CC3 energy: -460.2635886962
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4722020 | 12.84927 | 103636.359 | 95.71 |
| ^1A1 | 2 | 0.7214831 | 19.63255 | 158347.236 | 48.38 |
| ^1A1 | 3 | 0.7954589 | 21.64554 | 174583.052 | 94.44 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3597357 | 9.78891 | 78952.865 | 99.28 |
| ^3A1 | 2 | 0.6914532 | 18.81540 | 151756.429 | 99.12 |
| ^3A1 | 3 | 0.7231662 | 19.67835 | 158716.626 | 97.54 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2842134 | 7.73384 | 62377.630 | 94.66 |
| ^1B1 | 2 | 0.6192751 | 16.85133 | 135915.180 | 94.46 |
| ^1B1 | 3 | 0.7937000 | 21.59768 | 174197.023 | 39.47 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2620371 | 7.13039 | 57510.499 | 98.78 |
| ^3B1 | 2 | 0.5957733 | 16.21182 | 130757.132 | 98.55 |
| ^3B1 | 3 | 0.7460413 | 20.30082 | 163737.132 | 44.45 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2842134 | 7.73384 | 62377.630 | 94.66 |
| ^1B2 | 2 | 0.6192751 | 16.85133 | 135915.180 | 94.46 |
| ^1B2 | 3 | 0.7937000 | 21.59768 | 174197.023 | 39.47 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2620371 | 7.13039 | 57510.499 | 98.78 |
| ^3B2 | 2 | 0.5957733 | 16.21182 | 130757.132 | 98.55 |
| ^3B2 | 3 | 0.7460413 | 20.30082 | 163737.132 | 44.45 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.7321719 | 19.92341 | 160693.153 | 1.02 |
| ^1A2 | 2 | 0.8453999 | 23.00450 | 185543.823 | 96.73 |
| ^1A2 | 3 | 0.8491009 | 23.10521 | 186356.112 | 96.49 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.6785496 | 18.46428 | 148924.432 | 1.85 |
| ^3A2 | 2 | 0.8098631 | 22.03750 | 177744.413 | 99.27 |
| ^3A2 | 3 | 0.8481905 | 23.08044 | 186156.297 | 98.94 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.7913866965
2 ^1A1 -459.5421055954
3 ^1A1 -459.4681297751
1 ^3A1 -459.9038529713
2 ^3A1 -459.5721355235
3 ^3A1 -459.5404225307
1 ^1B1 -459.9793752990
2 ^1B1 -459.6443135653
3 ^1B1 -459.4698886505
1 ^3B1 -460.0015515804
2 ^3B1 -459.6678153607
3 ^3B1 -459.5175474204
1 ^1B2 -459.9793752990
2 ^1B2 -459.6443135653
3 ^1B2 -459.4698886505
1 ^3B2 -460.0015515804
2 ^3B2 -459.6678153607
3 ^3B2 -459.5175474204
1 ^1A2 -459.5314168094
2 ^1A2 -459.4181888252
3 ^1A2 -459.4144877668
1 ^3A2 -459.5850390517
2 ^3A2 -459.4537255534
3 ^3A2 -459.4153981903
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 431.672 132.204
Date and time (Linux) : Thu Jan 16 08:20:09 2020
Host name : nazare094.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 7 minutes 12 seconds
Total wall time used in DALTON: 2 minutes 12 seconds
Date and time (Linux) : Thu Jan 16 08:20:09 2020
Host name : nazare094.cluster
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