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BSE-PES/Data/diatomics/HCl/DZ-FC/hcl_hcl-25.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +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 08:09:55 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-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
5 0
*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: 0.03 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 08:09:55 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
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 18 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -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 0.007
.-----------------------------------.
| --- 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 08:09:55 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 08:09:55 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 *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -104.8493
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.5706
Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.0393
Freezing HF-orbital 14 of symmetry 2 and with orbital energy -8.0357
Freezing HF-orbital 19 of symmetry 3 and with orbital energy -8.0357
In total frozen-core per symmetry-class: 3 1 1 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 22
Number of t2 amplitudes : 529
Total number of amplitudes in ccsd : 551
Iter. 1: Coupled cluster MP2 energy : -460.2365896347970420
Iter. 1: Coupled cluster CC2 energy : -460.2365836774937975
Iter. 2: Coupled cluster CC2 energy : -460.2369919795459055
Iter. 3: Coupled cluster CC2 energy : -460.2370209551345397
Iter. 4: Coupled cluster CC2 energy : -460.2370205704060595
Iter. 5: Coupled cluster CC2 energy : -460.2370204221077188
Iter. 6: Coupled cluster CC2 energy : -460.2370204718143327
Iter. 7: Coupled cluster CC2 energy : -460.2370204727241685
CC2 energy converged to within 0.10D-07 is -460.237020472724
Final 2-norm of the CC vector function: 1.43286127D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0884941229
Total MP2 energy: -460.2365896348
Total CC2 energy: -460.2370204727
+--------------------------------------------+
! 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: 551
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no.303
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4781394363 13.0108359069
2 0.8051631308 21.9096033030
3 0.8378525815 22.7991285071
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.758881036432456
@@ 1 2 -459.431857341956686
@@ 1 3 -459.399167891203035
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6292 %
Double Excitation Contribution : 2.3708 %
||T1||/||T2|| : 6.4172
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.977367 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | 0.043292 |
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.054980 |
| 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.046196 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | 0.038815 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | 0.038815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.197615
Printed all double excitations greater than 0.030794
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9096 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4737 %
Double Excitation Contribution : 2.5263 %
||T1||/||T2|| : 6.2115
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 10 | | 0.929796 |
| 2 2 | 2 1 | 18 | | -0.222063 |
| 3 3 | 2 1 | 21 | | -0.222063 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 2 1 | 10 2 | 47 | 0.043715 |
| 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | 0.057050 |
| 1 1 1 1 | 6 1 2 2 | 14 9 | 100 | 0.037389 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | 155 | 0.038890 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | 212 | 0.038890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.197458
Printed all double excitations greater than 0.031789
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.7991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0799 %
Double Excitation Contribution : 7.9201 %
||T1||/||T2|| : 3.4097
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.903319 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | -0.076531 |
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.072832 |
| 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | -0.077856 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | 162 | -0.061145 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | 219 | -0.061142 |
| 1 1 2 2 | 5 1 1 1 | 11 7 | 315 | 0.066682 |
| 4 1 3 2 | 1 1 1 1 | 15 7 | 365 | -0.066683 |
| 1 4 3 2 | 1 1 1 1 | 8 7 | 408 | -0.066683 |
| 1 1 3 3 | 5 1 1 1 | 12 8 | 447 | -0.066684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9265
Printed all single excitations greater than 0.191916
Printed all double excitations greater than 0.056286
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1080
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 20
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3614307007 9.8350296627
2 0.6962878368 18.9469558470
3 0.7403078464 20.1448012426
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.875589772000694
@@ 1 2 -459.540732635954953
@@ 1 3 -459.496712626302497
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5350 %
Double Excitation Contribution (+/-): 0.1243 % / 0.3407 %
||T1||/||T2|| : 14.6306
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.961134 |
| 1 1 | 2 2 | 10 | | -0.213961 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.017142 |
| 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | 0.020319 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.017342 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.017342 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.199534
Printed all double excitations greater than 0.013638
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5069 %
Double Excitation Contribution (+/-): 0.1233 % / 0.3698 %
||T1||/||T2|| : 14.2062
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.203978 |
| 1 1 | 2 2 | 10 | | 0.952169 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 10 1 | (+) 46 | 0.014682 |
| 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | -0.019113 |
| 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | 0.016698 |
| 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | -0.014206 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.017267 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.017267 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.199506
Printed all double excitations greater than 0.014044
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.1448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4927 %
Double Excitation Contribution (+/-): 0.0807 % / 0.4266 %
||T1||/||T2|| : 14.0048
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.571739 |
| 2 2 | 1 1 | 17 | | -0.523212 |
| 3 3 | 1 1 | 20 | | -0.523178 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.014649 |
| 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | -0.020368 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.016813 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.016813 |
| 1 1 2 2 | 5 1 1 1 | 11 7 | (-) 315 | 0.015618 |
| 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | -0.015616 |
| 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | 0.015624 |
| 1 1 3 3 | 5 1 1 1 | 12 8 | (-) 447 | -0.015622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9362
Printed all single excitations greater than 0.199492
Printed all double excitations greater than 0.014245
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 465
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no. 9
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2918376159 7.9413054942
2 0.6287305050 17.1086273353
3 0.8237671935 22.4158456015
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.945182856788051
@@ 2 2 -459.608289967752626
@@ 2 3 -459.413253279239768
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2964 %
Double Excitation Contribution : 2.7036 %
||T1||/||T2|| : 5.9990
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.975006 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.077334 |
| 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | 0.035339 |
| 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | 0.042910 |
| 1 1 2 1 | 2 2 1 2 | 8 10 | 143 | -0.033735 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | 0.039785 |
| 1 1 2 1 | 5 7 1 2 | 11 15 | 221 | -0.033756 |
| 1 3 2 3 | 3 2 1 1 | 9 21 | 309 | 0.033756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.197278
Printed all double excitations greater than 0.032885
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1086 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0180 %
Double Excitation Contribution : 2.9820 %
||T1||/||T2|| : 5.7039
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.972440 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.038412 |
| 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | -0.043848 |
| 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.048035 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | 0.069531 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | -0.044362 |
| 1 1 2 1 | 3 4 1 2 | 9 12 | 174 | 0.035672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.196995
Printed all double excitations greater than 0.034537
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.4158 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8695 %
Double Excitation Contribution : 2.1305 %
||T1||/||T2|| : 6.7777
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 9 | | 0.984558 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.030792 |
| 2 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.029646 |
| 2 1 1 1 | 2 6 1 2 | 2 14 | 197 | 0.030683 |
| 1 1 2 1 | 6 4 1 2 | 12 12 | 177 | 0.030691 |
| 1 1 2 1 | 7 5 1 2 | 13 13 | 193 | 0.032403 |
| 1 1 2 1 | 8 5 1 2 | 14 13 | 194 | 0.035676 |
| 1 1 2 1 | 7 7 1 2 | 13 15 | 223 | -0.033034 |
| 1 3 2 3 | 5 2 1 1 | 11 21 | 311 | 0.033034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.197858
Printed all double excitations greater than 0.029192
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 915
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no. 9
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2666859285 7.2568932648
2 0.6026120221 16.3979072623
3 0.7935311281 21.5930804080
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.970334544188859
@@ 2 2 -459.634408450647356
@@ 2 3 -459.443489344670581
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2791 %
Double Excitation Contribution (+/-): 0.1699 % / 0.5510 %
||T1||/||T2|| : 11.7350
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.977111 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.033584 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | -0.023315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.199278
Printed all double excitations greater than 0.016982
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1232 %
Double Excitation Contribution (+/-): 0.2430 % / 0.6338 %
||T1||/||T2|| : 10.6327
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.975342 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.020877 |
| 2 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | -0.019452 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | (+) 163 | 0.031532 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | -0.032408 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | 0.023087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.199121
Printed all double excitations greater than 0.018727
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.5931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4374 %
Double Excitation Contribution (+/-): 0.1356 % / 0.4271 %
||T1||/||T2|| : 13.2943
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 9 | | 0.978918 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.017584 |
| 1 1 2 1 | 7 7 1 2 | 13 15 | (-) 223 | -0.015769 |
| 1 3 2 3 | 5 2 1 1 | 11 21 | (-) 311 | 0.015769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.199437
Printed all double excitations greater than 0.015002
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 465
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 10
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2918376159 7.9413054942
2 0.6287305050 17.1086273353
3 0.8237671935 22.4158456015
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.945182856788051
@@ 3 2 -459.608289967752626
@@ 3 3 -459.413253279239768
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2964 %
Double Excitation Contribution : 2.7036 %
||T1||/||T2|| : 5.9990
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.975006 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | 0.042910 |
| 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.035339 |
| 1 1 3 1 | 6 1 1 2 | 13 9 | 133 | 0.033756 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.077334 |
| 1 1 3 1 | 8 3 1 2 | 15 11 | 165 | -0.033735 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | 0.039785 |
| 3 2 1 2 | 3 1 1 1 | 3 17 | 243 | 0.033756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.197278
Printed all double excitations greater than 0.032885
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1086 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0180 %
Double Excitation Contribution : 2.9820 %
||T1||/||T2|| : 5.7039
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.972440 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | 0.069531 |
| 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | -0.044362 |
| 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | 0.048035 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.038412 |
| 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | -0.043848 |
| 1 1 3 1 | 6 5 1 2 | 13 13 | 193 | 0.035672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.196995
Printed all double excitations greater than 0.034537
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.4158 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8695 %
Double Excitation Contribution : 2.1305 %
||T1||/||T2|| : 6.7777
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 10 | | 0.984558 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 4 14 | 199 | 0.030691 |
| 3 1 1 1 | 3 7 2 2 | 6 15 | 216 | 0.030683 |
| 1 1 3 1 | 8 1 1 2 | 15 9 | 135 | 0.033034 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.030792 |
| 1 1 3 1 | 6 6 1 2 | 13 14 | 208 | 0.029646 |
| 1 1 3 1 | 1 7 1 2 | 8 15 | 218 | 0.032403 |
| 1 1 3 1 | 2 7 1 2 | 9 15 | 219 | 0.035676 |
| 3 2 1 2 | 2 1 2 1 | 5 17 | 245 | 0.033034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.197858
Printed all double excitations greater than 0.029192
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 915
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 10
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2666859285 7.2568932648
2 0.6026120221 16.3979072623
3 0.7935311281 21.5930804080
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.970334544188859
@@ 3 2 -459.634408450647356
@@ 3 3 -459.443489344670581
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2791 %
Double Excitation Contribution (+/-): 0.1699 % / 0.5510 %
||T1||/||T2|| : 11.7350
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.977111 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.033584 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | -0.023315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.199278
Printed all double excitations greater than 0.016982
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1232 %
Double Excitation Contribution (+/-): 0.2430 % / 0.6338 %
||T1||/||T2|| : 10.6327
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.975342 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | 0.031532 |
| 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | -0.032408 |
| 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | 0.023087 |
| 3 1 1 1 | 1 6 1 2 | 1 14 | (-) 196 | -0.019452 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.020877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.199121
Printed all double excitations greater than 0.018727
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.5931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4374 %
Double Excitation Contribution (+/-): 0.1356 % / 0.4271 %
||T1||/||T2|| : 13.2943
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 10 | | 0.978918 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 8 1 1 2 | 15 9 | (-) 135 | 0.015769 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.017584 |
| 3 2 1 2 | 2 1 2 1 | 5 17 | (-) 245 | 0.015769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.199437
Printed all double excitations greater than 0.015002
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 409
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.120
Start vector guessed from diagonal
... selected element no. 3
Start vector guessed from diagonal
... selected element no. 6
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8551982847 23.2711291007
2 0.8562159202 23.2988203714
3 0.9270713185 25.2268938381
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.381822188023875
@@ 4 2 -459.380804552520203
@@ 4 3 -459.309949154210813
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.2711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5294 %
Double Excitation Contribution : 1.4706 %
||T1||/||T2|| : 8.1852
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.701400 |
| 3 2 | 1 1 | 3 | | 0.701400 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.029788 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.029788 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.029788 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | -0.029788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.198524
Printed all double excitations greater than 0.024254
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.2988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5066 %
Double Excitation Contribution : 1.4934 %
||T1||/||T2|| : 8.1216
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.701372 |
| 3 2 | 1 1 | 3 | | 0.701372 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.029788 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | 0.029788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.198501
Printed all double excitations greater than 0.024441
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.2269 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4485 %
Double Excitation Contribution : 1.5515 %
||T1||/||T2|| : 7.9657
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 7 | | -0.700763 |
| 3 2 | 2 1 | 4 | | 0.700763 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 4 2 1 1 | 11 2 | 26 | -0.031412 |
| 1 2 3 1 | 8 2 1 1 | 15 2 | 30 | 0.031412 |
| 3 1 1 2 | 2 1 1 1 | 2 7 | 92 | -0.031412 |
| 3 1 1 2 | 2 6 1 1 | 2 12 | 167 | -0.031412 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.198442
Printed all double excitations greater than 0.024912
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 810
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.521
Start vector guessed from diagonal
... selected element no. 3
Start vector guessed from diagonal
... selected element no. 6
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8166475021 22.2221089446
2 0.8582073249 23.3530092492
3 0.8895064808 24.2047026076
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.420372970593746
@@ 4 2 -459.378813147840674
@@ 4 3 -459.347513991877463
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.2221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6276 %
Double Excitation Contribution (+/-): 0.0902 % / 0.2822 %
||T1||/||T2|| : 16.3553
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.703942 |
| 3 2 | 1 1 | 3 | | 0.703942 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.013874 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.013874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.199627
Printed all double excitations greater than 0.012206
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.3530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5631 %
Double Excitation Contribution (+/-): 0.0850 % / 0.3519 %
||T1||/||T2|| : 15.0954
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.705047 |
| 3 2 | 1 1 | 3 | | -0.705047 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.010126 |
| 3 2 1 1 | 1 1 2 1 | 4 1 | (-) 4 | -0.003738 |
| 3 2 1 1 | 2 1 2 1 | 5 1 | (-) 5 | 0.010153 |
| 3 2 1 1 | 1 2 2 1 | 4 2 | (-) 19 | 0.004635 |
| 3 2 1 1 | 1 1 1 2 | 1 4 | (-) 46 | -0.003738 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | (+) 47 | 0.005537 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | (-) 47 | 0.004635 |
| 3 2 1 1 | 1 1 2 2 | 4 4 | (-) 49 | 0.003036 |
| 3 2 1 1 | 2 1 2 2 | 5 4 | (-) 50 | -0.003179 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | (+) 61 | 0.005537 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | (-) 61 | 0.010153 |
| 3 2 1 1 | 1 2 2 2 | 4 5 | (-) 64 | -0.003179 |
| 4 2 2 1 | 1 1 1 1 | 7 1 | (-) 7 | 0.006569 |
| 4 2 2 1 | 1 2 1 2 | 7 5 | (-) 67 | 0.004918 |
| 1 2 3 1 | 1 1 1 1 | 8 1 | (-) 8 | -0.007528 |
| 1 2 3 1 | 4 1 1 1 | 11 1 | (-) 11 | -0.008838 |
| 1 2 3 1 | 5 1 1 1 | 12 1 | (-) 12 | 0.005729 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | (+) 15 | -0.006065 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | 0.008838 |
| 1 2 3 1 | 4 1 1 2 | 11 4 | (-) 56 | 0.002975 |
| 1 2 3 1 | 5 1 1 2 | 12 4 | (-) 57 | -0.003061 |
| 1 2 3 1 | 8 1 1 2 | 15 4 | (-) 60 | -0.002975 |
| 1 2 3 1 | 2 2 1 2 | 9 5 | (-) 69 | 0.006290 |
| 1 2 3 1 | 3 2 1 2 | 10 5 | (-) 70 | -0.005574 |
| 1 2 3 1 | 4 2 1 2 | 11 5 | (-) 71 | 0.002957 |
| 1 2 3 1 | 8 2 1 2 | 15 5 | (-) 75 | -0.002957 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (+) 91 | 0.006065 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.008838 |
| 3 1 1 2 | 1 1 2 1 | 4 7 | (-) 94 | -0.002975 |
| 3 1 1 2 | 2 1 2 1 | 5 7 | (-) 95 | -0.002957 |
| 3 1 1 2 | 1 2 1 1 | 1 8 | (-) 106 | 0.006569 |
| 3 1 1 2 | 2 2 2 1 | 5 8 | (-) 110 | 0.004918 |
| 3 1 1 2 | 1 3 1 1 | 1 9 | (-) 121 | -0.007528 |
| 3 1 1 2 | 2 4 2 1 | 5 10 | (-) 140 | 0.006290 |
| 3 1 1 2 | 2 5 2 1 | 5 11 | (-) 155 | -0.005574 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | (-) 166 | 0.008838 |
| 3 1 1 2 | 1 6 2 1 | 4 12 | (-) 169 | -0.002975 |
| 3 1 1 2 | 2 6 2 1 | 5 12 | (-) 170 | -0.002957 |
| 3 1 1 2 | 1 7 1 1 | 1 13 | (-) 181 | 0.005729 |
| 3 1 1 2 | 1 7 2 1 | 4 13 | (-) 184 | -0.003061 |
| 4 1 2 2 | 1 1 1 1 | 7 7 | (-) 97 | 0.003113 |
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.010621 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | -0.007537 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | -0.005782 |
| 4 1 2 2 | 1 4 1 1 | 7 10 | (+) 142 | -0.003075 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | (+) 157 | 0.007293 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | -0.003469 |
| 4 1 2 2 | 1 6 1 1 | 7 12 | (-) 172 | 0.003113 |
| 4 1 2 2 | 1 7 1 1 | 7 13 | (-) 187 | 0.003779 |
| 1 1 3 2 | 2 1 1 1 | 9 7 | (-) 99 | 0.005537 |
| 1 1 3 2 | 3 1 1 1 | 10 7 | (-) 100 | -0.005605 |
| 1 1 3 2 | 4 1 1 1 | 11 7 | (-) 101 | 0.006243 |
| 1 1 3 2 | 8 1 1 1 | 15 7 | (-) 105 | -0.011424 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | -0.005782 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | -0.003469 |
| 1 1 3 2 | 4 2 1 1 | 11 8 | (-) 116 | -0.003113 |
| 1 1 3 2 | 5 2 1 1 | 12 8 | (-) 117 | 0.003779 |
| 1 1 3 2 | 8 2 1 1 | 15 8 | (-) 120 | 0.003113 |
| 1 1 3 2 | 1 3 1 1 | 8 9 | (-) 128 | -0.003078 |
| 1 1 3 2 | 2 3 1 1 | 9 9 | (-) 129 | -0.004114 |
| 1 1 3 2 | 3 3 1 1 | 10 9 | (-) 130 | 0.007260 |
| 1 1 3 2 | 5 3 1 1 | 12 9 | (-) 132 | -0.004513 |
| 1 1 3 2 | 1 4 1 1 | 8 10 | (+) 143 | 0.004404 |
| 1 1 3 2 | 1 4 1 1 | 8 10 | (-) 143 | -0.004114 |
| 1 1 3 2 | 3 4 1 1 | 10 10 | (-) 145 | 0.003618 |
| 1 1 3 2 | 4 4 1 1 | 11 10 | (-) 146 | -0.005537 |
| 1 1 3 2 | 8 4 1 1 | 15 10 | (-) 150 | 0.005537 |
| 1 1 3 2 | 1 5 1 1 | 8 11 | (+) 158 | -0.005669 |
| 1 1 3 2 | 1 5 1 1 | 8 11 | (-) 158 | 0.007260 |
| 1 1 3 2 | 2 5 1 1 | 9 11 | (-) 159 | 0.003618 |
| 1 1 3 2 | 3 5 1 1 | 10 11 | (-) 160 | -0.003078 |
| 1 1 3 2 | 4 5 1 1 | 11 11 | (-) 161 | 0.005605 |
| 1 1 3 2 | 8 5 1 1 | 15 11 | (-) 165 | -0.005605 |
| 1 1 3 2 | 2 6 1 1 | 9 12 | (-) 174 | 0.005537 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | (-) 175 | -0.005605 |
| 1 1 3 2 | 4 6 1 1 | 11 12 | (-) 176 | 0.011424 |
| 1 1 3 2 | 8 6 1 1 | 15 12 | (-) 180 | -0.006243 |
| 1 1 3 2 | 1 7 1 1 | 8 13 | (+) 188 | 0.004007 |
| 1 1 3 2 | 1 7 1 1 | 8 13 | (-) 188 | -0.004513 |
| 1 1 3 2 | 2 7 1 1 | 9 13 | (+) 189 | 0.004198 |
| 1 1 3 2 | 3 7 1 1 | 10 13 | (+) 190 | -0.004254 |
| 1 1 3 2 | 5 7 1 1 | 12 13 | (-) 192 | 0.003661 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 242 | 0.008927 |
| 4 1 1 1 | 1 6 2 1 | 2 6 | (-) 267 | 0.003661 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | (+) 274 | -0.006065 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 274 | -0.008927 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 282 | 0.003661 |
| 4 1 1 1 | 1 5 1 2 | 1 13 | (-) 322 | 0.002867 |
| 4 1 1 1 | 1 5 2 2 | 2 13 | (+) 323 | 0.003731 |
| 4 1 1 1 | 1 5 2 2 | 2 13 | (-) 323 | -0.003282 |
| 4 1 1 1 | 1 7 1 2 | 1 15 | (+) 338 | 0.003083 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | (+) 339 | -0.004741 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | (+) 346 | -0.004215 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | (-) 346 | 0.004121 |
| 3 1 2 1 | 2 3 1 1 | 4 3 | (-) 245 | -0.008927 |
| 3 1 2 1 | 3 6 1 1 | 5 6 | (-) 270 | 0.003504 |
| 3 1 2 1 | 3 7 1 1 | 5 7 | (-) 278 | 0.004091 |
| 3 1 2 1 | 3 8 1 1 | 5 8 | (-) 286 | 0.010718 |
| 3 1 2 1 | 1 1 1 2 | 3 9 | (-) 292 | -0.002739 |
| 3 1 2 1 | 1 2 1 2 | 3 10 | (+) 300 | -0.004366 |
| 3 1 2 1 | 3 2 1 2 | 5 10 | (+) 302 | -0.004135 |
| 3 1 2 1 | 3 6 1 2 | 5 14 | (-) 334 | -0.003975 |
| 3 1 2 1 | 1 7 1 2 | 3 15 | (+) 340 | -0.006065 |
| 3 1 2 1 | 1 7 1 2 | 3 15 | (-) 340 | -0.008927 |
| 3 1 2 1 | 1 8 1 2 | 3 16 | (-) 348 | 0.003661 |
| 2 1 3 1 | 2 5 1 1 | 7 5 | (-) 264 | -0.003661 |
| 2 1 3 1 | 1 6 1 1 | 6 6 | (+) 271 | -0.004313 |
| 2 1 3 1 | 2 6 1 1 | 7 6 | (+) 272 | -0.003083 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | (+) 273 | 0.004741 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | (+) 280 | 0.004215 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | (-) 280 | -0.004121 |
| 2 1 3 1 | 3 8 1 1 | 8 8 | (-) 289 | 0.002749 |
| 2 1 3 1 | 1 2 1 2 | 6 10 | (+) 303 | 0.004033 |
| 2 1 3 1 | 3 2 1 2 | 8 10 | (+) 305 | -0.004381 |
| 2 1 3 1 | 2 3 1 2 | 7 11 | (-) 312 | -0.005058 |
| 2 1 3 1 | 2 6 1 2 | 7 14 | (-) 336 | -0.003504 |
| 2 1 3 1 | 3 6 1 2 | 8 14 | (+) 337 | 0.004313 |
| 2 1 3 1 | 2 7 1 2 | 7 15 | (-) 344 | -0.004091 |
| 2 1 3 1 | 2 8 1 2 | 7 16 | (-) 352 | -0.002749 |
| 4 2 1 2 | 1 1 2 1 | 2 17 | (-) 355 | -0.010718 |
| 4 2 1 2 | 1 3 2 1 | 2 19 | (+) 371 | 0.004381 |
| 3 2 2 2 | 3 1 1 1 | 5 17 | (-) 358 | 0.002739 |
| 3 2 2 2 | 3 2 1 1 | 5 18 | (+) 366 | 0.004366 |
| 2 2 3 2 | 2 2 1 1 | 7 18 | (+) 368 | 0.004135 |
| 2 2 3 2 | 3 2 1 1 | 8 18 | (+) 369 | -0.004033 |
| 2 2 3 2 | 1 3 1 1 | 6 19 | (-) 375 | 0.005058 |
| 3 3 2 3 | 1 2 1 1 | 3 21 | (-) 388 | -0.002867 |
| 3 3 2 3 | 2 2 1 1 | 4 21 | (+) 389 | -0.003731 |
| 3 3 2 3 | 2 2 1 1 | 4 21 | (-) 389 | 0.003282 |
| 3 3 2 3 | 2 3 1 1 | 4 22 | (-) 397 | 0.003975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9991
Printed all single excitations greater than 0.199563
Printed all double excitations greater than 0.002644
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.2047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6341 %
Double Excitation Contribution (+/-): 0.0844 % / 0.2815 %
||T1||/||T2|| : 16.5006
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 7 | | 0.701411 |
| 3 2 | 2 1 | 4 | | 0.701411 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | -0.014940 |
| 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | 0.014940 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.199634
Printed all double excitations greater than 0.012099
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 22
Number of t2 amplitudes : 529
Total number of amplitudes in ccsd : 551
Iter. 1: Coupled cluster RSTAR energy : -460.2370204727241685
Iter. 1: Coupled cluster CCSD energy : -460.2498724572123479
Iter. 2: Coupled cluster CCSD energy : -460.2528968850617730
Iter. 3: Coupled cluster CCSD energy : -460.2530745980856750
Iter. 4: Coupled cluster CCSD energy : -460.2530781042472654
Iter. 5: Coupled cluster CCSD energy : -460.2530716925502361
Iter. 6: Coupled cluster CCSD energy : -460.2530722860449828
Iter. 7: Coupled cluster CCSD energy : -460.2530722821218205
CCSD energy converged to within 0.10D-07 is -460.253072282122
Final 2-norm of the CC vector function: 3.42781872D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0884941229
Total RSTAR energy: -460.2370204727
Total CCSD energy: -460.2530722821
+--------------------------------------------+
! 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: 551
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 0.4744352600 12.9100401423
2 0.7526609193 20.4809454543
3 0.7990874655 21.7442760402
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.778637022132330
@@ 1 2 -459.500411362842840
@@ 1 3 -459.453984816652849
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1564 %
Double Excitation Contribution : 3.8436 %
||T1||/||T2|| : 5.0017
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.968732 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | 0.051865 |
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.081878 |
| 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.061248 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | 0.043534 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | 0.043534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.196119
Printed all double excitations greater than 0.039210
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.4809 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.5693 %
Double Excitation Contribution : 31.4307 %
||T1||/||T2|| : 1.4770
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.772290 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.147400 |
| 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | -0.175545 |
| 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.228854 |
| 1 1 2 2 | 2 1 1 1 | 8 7 | 288 | 0.153239 |
| 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.228858 |
| 1 1 3 3 | 2 1 1 1 | 9 8 | 417 | 0.153241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8948
Printed all single excitations greater than 0.165613
Printed all double excitations greater than 0.112126
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.7443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2295 %
Double Excitation Contribution : 4.7705 %
||T1||/||T2|| : 4.4679
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 10 | | 0.919755 |
| 2 2 | 2 1 | 18 | | -0.201314 |
| 3 3 | 2 1 | 21 | | -0.201313 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 2 1 | 10 2 | 47 | 0.051719 |
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.045168 |
| 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | 0.058519 |
| 1 1 1 1 | 6 1 2 2 | 14 9 | 100 | 0.059596 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | 155 | 0.046244 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | 212 | 0.046244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.195171
Printed all double excitations greater than 0.043683
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1080
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 0.3601651898 9.8005933593
2 0.6931938696 18.8627647188
3 0.7252651038 19.7354673943
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.892907092298515
@@ 1 2 -459.559878412480941
@@ 1 3 -459.527807178296143
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3279 %
Double Excitation Contribution (+/-): 0.1282 % / 0.5439 %
||T1||/||T2|| : 12.1572
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.960156 |
| 1 1 | 2 2 | 10 | | -0.215623 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.020695 |
| 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | 0.026239 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.020658 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.020658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.199327
Printed all double excitations greater than 0.016396
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2034 %
Double Excitation Contribution (+/-): 0.1258 % / 0.6708 %
||T1||/||T2|| : 11.1593
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.204710 |
| 1 1 | 2 2 | 10 | | 0.941753 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | -0.027542 |
| 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | 0.021429 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.020968 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.020968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.199202
Printed all double excitations greater than 0.017851
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9997 %
Double Excitation Contribution (+/-): 0.1164 % / 1.8839 %
||T1||/||T2|| : 6.9995
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.729150 |
| 2 2 | 1 1 | 17 | | -0.388241 |
| 3 3 | 1 1 | 20 | | -0.388238 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.031198 |
| 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | -0.044746 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.035563 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.035563 |
| 1 2 2 1 | 1 2 1 2 | 7 5 | (-) 279 | 0.030189 |
| 1 1 2 2 | 5 1 1 1 | 11 7 | (-) 315 | 0.039122 |
| 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | -0.039122 |
| 1 3 3 1 | 1 2 1 2 | 8 5 | (-) 406 | 0.030189 |
| 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | 0.039122 |
| 1 1 3 3 | 5 1 1 1 | 12 8 | (-) 447 | -0.039122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9201
Printed all single excitations greater than 0.197990
Printed all double excitations greater than 0.028286
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 465
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 0.2868184687 7.8047275503
2 0.6219213129 16.9233397929
3 0.8113006114 22.0766126476
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.966253813420337
@@ 2 2 -459.631150969250371
@@ 2 3 -459.441771670683352
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3115 %
Double Excitation Contribution : 4.6885 %
||T1||/||T2|| : 4.5087
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.964016 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.117946 |
| 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | 0.066700 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | 0.044429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.195255
Printed all double excitations greater than 0.043306
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1791 %
Double Excitation Contribution : 4.8209 %
||T1||/||T2|| : 4.4433
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.961995 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 2 2 | 5 11 | 155 | 0.044257 |
| 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | -0.059796 |
| 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.055630 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | 0.095668 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | -0.064450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.195120
Printed all double excitations greater than 0.043913
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0766 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5985 %
Double Excitation Contribution : 10.4015 %
||T1||/||T2|| : 2.9350
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 9 | | 0.938044 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.234387 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | 0.076349 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | 0.068251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.189313
Printed all double excitations greater than 0.064503
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 915
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 0.2638912678 7.1808466779
2 0.5979401697 16.2707796930
3 0.7800310356 21.2257242054
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.989181014316273
@@ 2 2 -459.655132112394313
@@ 2 3 -459.473041246522882
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1808 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9190 %
Double Excitation Contribution (+/-): 0.1511 % / 0.9298 %
||T1||/||T2|| : 9.5661
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.974674 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.050212 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | -0.026811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.198916
Printed all double excitations greater than 0.020794
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2708 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7784 %
Double Excitation Contribution (+/-): 0.2137 % / 1.0079 %
||T1||/||T2|| : 8.9922
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.973214 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 2 2 | 5 11 | (-) 155 | -0.025461 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | (+) 163 | 0.028951 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | -0.046771 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | 0.031084 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.198775
Printed all double excitations greater than 0.022105
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.2257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8042 %
Double Excitation Contribution (+/-): 0.1857 % / 6.0102 %
||T1||/||T2|| : 3.8910
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 9 | | 0.945957 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.207379 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | -0.060301 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | -0.056627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.193705
Printed all double excitations greater than 0.049783
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 465
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 0.2868184687 7.8047275503
2 0.6219213129 16.9233397929
3 0.8113006114 22.0766126476
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.966253813420337
@@ 3 2 -459.631150969250371
@@ 3 3 -459.441771670683352
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3115 %
Double Excitation Contribution : 4.6885 %
||T1||/||T2|| : 4.5087
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.964016 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | 0.066700 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.117946 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | 0.044429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.195255
Printed all double excitations greater than 0.043306
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1791 %
Double Excitation Contribution : 4.8209 %
||T1||/||T2|| : 4.4433
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.961995 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | 0.095668 |
| 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | -0.064450 |
| 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | 0.055630 |
| 1 1 3 1 | 5 4 1 2 | 12 12 | 177 | 0.044257 |
| 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | -0.059796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.195120
Printed all double excitations greater than 0.043913
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0766 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5985 %
Double Excitation Contribution : 10.4015 %
||T1||/||T2|| : 2.9350
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 10 | | 0.938044 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | 0.068251 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.234387 |
| 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | 0.076349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.189313
Printed all double excitations greater than 0.064503
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 915
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 0.2638912678 7.1808466779
2 0.5979401697 16.2707796930
3 0.7800310356 21.2257242054
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.989181014316273
@@ 3 2 -459.655132112394313
@@ 3 3 -459.473041246522882
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1808 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9190 %
Double Excitation Contribution (+/-): 0.1511 % / 0.9298 %
||T1||/||T2|| : 9.5661
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.974674 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.050212 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | -0.026811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.198916
Printed all double excitations greater than 0.020794
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2708 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7784 %
Double Excitation Contribution (+/-): 0.2137 % / 1.0079 %
||T1||/||T2|| : 8.9922
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.973214 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | 0.028951 |
| 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | -0.046771 |
| 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | 0.031084 |
| 1 1 3 1 | 5 4 1 2 | 12 12 | (-) 177 | -0.025461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.198775
Printed all double excitations greater than 0.022105
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.2257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8042 %
Double Excitation Contribution (+/-): 0.1857 % / 6.0102 %
||T1||/||T2|| : 3.8910
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 10 | | 0.945957 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | -0.056627 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.207379 |
| 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | -0.060301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.193705
Printed all double excitations greater than 0.049783
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 409
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 0.8171442016 22.2356248248
2 0.8475245381 23.0623158328
3 0.8538205554 23.2336391789
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.435928080518977
@@ 4 2 -459.405547744051603
@@ 4 3 -459.399251726739806
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.2356 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.6819 %
Double Excitation Contribution : 88.3181 %
||T1||/||T2|| : 0.3637
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.234455 |
| 3 2 | 1 1 | 3 | | -0.234455 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.850549 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | -0.220394 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | -0.220394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.068358
Printed all double excitations greater than 0.187955
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0623 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9188 %
Double Excitation Contribution : 3.0812 %
||T1||/||T2|| : 5.6084
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.695903 |
| 3 2 | 1 1 | 3 | | 0.695903 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.037630 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.037630 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.037630 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | -0.037630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.196895
Printed all double excitations greater than 0.035107
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.2336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7187 %
Double Excitation Contribution : 9.2813 %
||T1||/||T2|| : 3.1264
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.671360 |
| 3 2 | 1 1 | 3 | | 0.671360 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.243989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.190493
Printed all double excitations greater than 0.060930
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 810
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 0.7642220231 20.7955390929
2 0.8119827302 22.0951740438
3 0.8510042024 23.1570023161
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.488850258999094
@@ 4 2 -459.441089551903190
@@ 4 3 -459.402068079711626
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.7955 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.6248 %
Double Excitation Contribution (+/-): 0.4902 % / 90.8849 %
||T1||/||T2|| : 0.3072
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.190142 |
| 2 3 | 2 1 | 7 | | -0.083028 |
| 3 2 | 1 1 | 3 | | 0.190142 |
| 3 2 | 2 1 | 4 | | 0.083028 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.866307 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | 0.220397 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.220397 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.058736
Printed all double excitations greater than 0.191181
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3273 %
Double Excitation Contribution (+/-): 0.0994 % / 0.5733 %
||T1||/||T2|| : 12.1509
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.703292 |
| 3 2 | 1 1 | 3 | | 0.703292 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.018003 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.018003 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.199326
Printed all double excitations greater than 0.016404
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8568 %
Double Excitation Contribution (+/-): 0.1551 % / 0.9880 %
||T1||/||T2|| : 9.2993
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.702132 |
| 3 2 | 1 1 | 3 | | -0.702132 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.049874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.198854
Printed all double excitations greater than 0.021384
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 22
Number of t2 amplitudes : 529
Total number of amplitudes in ccsd : 551
Iter. 1: Coupled cluster RSTAR energy : -460.2530722821218205
Iter. 1: Coupled cluster CC3 energy : -460.2553076942616030
Iter. 2: Coupled cluster CC3 energy : -460.2554800443173235
Iter. 3: Coupled cluster CC3 energy : -460.2555328647001716
Iter. 4: Coupled cluster CC3 energy : -460.2555335718420224
Iter. 5: Coupled cluster CC3 energy : -460.2555321733900655
Iter. 6: Coupled cluster CC3 energy : -460.2555318224725056
Iter. 7: Coupled cluster CC3 energy : -460.2555317259011076
Iter. 8: Coupled cluster CC3 energy : -460.2555317349580832
CC3 energy converged to within 0.10D-07 is -460.255531734958
Final 2-norm of the CC vector function: 3.45788518D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0884941229
Total RSTAR energy: -460.2530722821
Total CC3 energy: -460.2555317350
+--------------------------------------------+
! 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: 551
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= 0.799087
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4718519037 12.8397434429
2 0.7204465738 19.6043485232
3 0.7957189621 21.6526144020
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.783679831217000
@@ 1 2 -459.535085161131178
@@ 1 3 -459.459812772814701
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6386 %
Double Excitation Contribution : 4.3614 %
||T1||/||T2|| : 4.6828
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.966056 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | 0.054737 |
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.093342 |
| 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.064377 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | 0.045696 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | 0.045696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.195590
Printed all double excitations greater than 0.041768
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 47.9188 %
Double Excitation Contribution : 52.0812 %
||T1||/||T2|| : 0.9592
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.646403 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.187264 |
| 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | -0.176251 |
| 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.364424 |
| 1 1 2 2 | 2 1 1 1 | 8 7 | 288 | 0.199887 |
| 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.364429 |
| 1 1 3 3 | 2 1 1 1 | 9 8 | 417 | 0.199890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9108
Printed all single excitations greater than 0.138447
Printed all double excitations greater than 0.144335
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.6526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4441 %
Double Excitation Contribution : 5.5559 %
||T1||/||T2|| : 4.1230
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 10 | | 0.922437 |
| 2 2 | 2 1 | 18 | | -0.207761 |
| 3 3 | 2 1 | 21 | | -0.207760 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 2 1 | 10 2 | 47 | 0.056030 |
| 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | 0.087938 |
| 1 1 1 1 | 6 1 2 2 | 14 9 | 100 | 0.054859 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | 155 | 0.047944 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | 212 | 0.047944 |
| 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.048402 |
| 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.048410 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.194365
Printed all double excitations greater than 0.047142
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= 0.795719
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.471855 12.839834
2 0.720503 19.605895
3 0.795725 21.652768
Converged root to diff. -0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.459807138735300
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6388 %
Double Excitation Contribution : 4.3612 %
||T1||/||T2|| : 4.6829
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.966058 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | 0.054736 |
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.093337 |
| 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.064377 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | 0.045696 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | 0.045696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.195590
Printed all double excitations greater than 0.041767
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 47.9318 %
Double Excitation Contribution : 52.0682 %
||T1||/||T2|| : 0.9595
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.646489 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.187221 |
| 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | -0.176253 |
| 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.364347 |
| 1 1 2 2 | 2 1 1 1 | 8 7 | 288 | 0.199892 |
| 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.364352 |
| 1 1 3 3 | 2 1 1 1 | 9 8 | 417 | 0.199895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9108
Printed all single excitations greater than 0.138466
Printed all double excitations greater than 0.144317
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.6528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4435 %
Double Excitation Contribution : 5.5565 %
||T1||/||T2|| : 4.1227
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 10 | | 0.922433 |
| 2 2 | 2 1 | 18 | | -0.207755 |
| 3 3 | 2 1 | 21 | | -0.207754 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 2 1 | 10 2 | 47 | 0.056027 |
| 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | 0.087916 |
| 1 1 1 1 | 6 1 2 2 | 14 9 | 100 | 0.054871 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | 155 | 0.047945 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | 212 | 0.047946 |
| 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.048424 |
| 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.048432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.194364
Printed all double excitations greater than 0.047145
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= 0.720503
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.471954 12.842515
2 0.721881 19.643389
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= 0.721881
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.471953 12.842481
2 0.721861 19.642829
Converged root to diff. 0.000021 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.533671015966149
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6556 %
Double Excitation Contribution : 4.3444 %
||T1||/||T2|| : 4.6924
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.966148 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | 0.054647 |
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.092989 |
| 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.064306 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | 0.045635 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | 0.045635 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.195607
Printed all double excitations greater than 0.041686
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 48.7420 %
Double Excitation Contribution : 51.2580 %
||T1||/||T2|| : 0.9751
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.651963 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.186154 |
| 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | -0.176810 |
| 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.359228 |
| 1 1 2 2 | 2 1 1 1 | 8 7 | 288 | 0.198861 |
| 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.359232 |
| 1 1 3 3 | 2 1 1 1 | 9 8 | 417 | 0.198862 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9100
Printed all single excitations greater than 0.139631
Printed all double excitations greater than 0.143189
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.471953
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.472250 12.850563
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.472250
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.472249 12.850557
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 -459.783282451129196
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8506 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7037 %
Double Excitation Contribution : 4.2963 %
||T1||/||T2|| : 4.7197
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.966404 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | 0.054413 |
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.091855 |
| 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.064091 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | 0.045467 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | 0.045467 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.195657
Printed all double excitations greater than 0.041455
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1080
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= 0.725265
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3595773676 9.7845979036
2 0.6916173284 18.8198648506
3 0.7228538847 19.6698547841
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.895954367334241
@@ 1 2 -459.563914406511685
@@ 1 3 -459.532677850261337
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2711 %
Double Excitation Contribution (+/-): 0.1358 % / 0.5931 %
||T1||/||T2|| : 11.6699
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.960168 |
| 1 1 | 2 2 | 10 | | -0.214698 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.022732 |
| 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | 0.027787 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.021443 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.021443 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.199270
Printed all double excitations greater than 0.017076
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1128 %
Double Excitation Contribution (+/-): 0.1370 % / 0.7502 %
||T1||/||T2|| : 10.5694
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.202044 |
| 1 1 | 2 2 | 10 | | 0.937080 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | -0.030042 |
| 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | 0.022454 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.021526 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.021526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.199111
Printed all double excitations greater than 0.018838
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5534 %
Double Excitation Contribution (+/-): 0.1363 % / 2.3103 %
||T1||/||T2|| : 6.3146
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.730312 |
| 1 1 | 2 2 | 10 | | 0.203828 |
| 2 2 | 1 1 | 17 | | -0.380882 |
| 3 3 | 1 1 | 20 | | -0.380882 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.036575 |
| 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | -0.051699 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.038869 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.038869 |
| 1 2 2 1 | 1 2 1 2 | 7 5 | (-) 279 | 0.032149 |
| 1 1 2 2 | 5 1 1 1 | 11 7 | (-) 315 | 0.042859 |
| 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | -0.042859 |
| 1 3 3 1 | 1 2 1 2 | 8 5 | (-) 406 | 0.032149 |
| 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | 0.042859 |
| 1 1 3 3 | 5 1 1 1 | 12 8 | (-) 447 | -0.042859 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9389
Printed all single excitations greater than 0.197538
Printed all double excitations greater than 0.031283
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= 0.722854
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.359578 9.784606
2 0.691618 18.819890
3 0.722852 19.669817
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 -459.532679236978311
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2711 %
Double Excitation Contribution (+/-): 0.1358 % / 0.5931 %
||T1||/||T2|| : 11.6699
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.960168 |
| 1 1 | 2 2 | 10 | | -0.214698 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.022732 |
| 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | 0.027787 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.021443 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.021443 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.199270
Printed all double excitations greater than 0.017076
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1128 %
Double Excitation Contribution (+/-): 0.1370 % / 0.7502 %
||T1||/||T2|| : 10.5694
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.202046 |
| 1 1 | 2 2 | 10 | | 0.937082 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | -0.030042 |
| 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | 0.022454 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.021526 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.021526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.199111
Printed all double excitations greater than 0.018838
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5534 %
Double Excitation Contribution (+/-): 0.1363 % / 2.3103 %
||T1||/||T2|| : 6.3145
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.730317 |
| 1 1 | 2 2 | 10 | | 0.203805 |
| 2 2 | 1 1 | 17 | | -0.380884 |
| 3 3 | 1 1 | 20 | | -0.380883 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.036575 |
| 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | -0.051699 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.038869 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.038869 |
| 1 2 2 1 | 1 2 1 2 | 7 5 | (-) 279 | 0.032149 |
| 1 1 2 2 | 5 1 1 1 | 11 7 | (-) 315 | 0.042859 |
| 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | -0.042859 |
| 1 3 3 1 | 1 2 1 2 | 8 5 | (-) 406 | 0.032149 |
| 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | 0.042859 |
| 1 1 3 3 | 5 1 1 1 | 12 8 | (-) 447 | -0.042859 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9389
Printed all single excitations greater than 0.197538
Printed all double excitations greater than 0.031283
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= 0.691618
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.359581 9.784705
2 0.691630 18.820208
Converged root to diff. -0.000012 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.563901788896715
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7847 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2711 %
Double Excitation Contribution (+/-): 0.1358 % / 0.5931 %
||T1||/||T2|| : 11.6699
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.960168 |
| 1 1 | 2 2 | 10 | | -0.214700 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.022732 |
| 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | 0.027788 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.021443 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.021443 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.199270
Printed all double excitations greater than 0.017076
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8202 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1128 %
Double Excitation Contribution (+/-): 0.1370 % / 0.7502 %
||T1||/||T2|| : 10.5694
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.202050 |
| 1 1 | 2 2 | 10 | | 0.937081 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | -0.030042 |
| 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | 0.022454 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.021526 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.021526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.199111
Printed all double excitations greater than 0.018838
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.359581
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.359767 9.789758
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.359767
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.359767 9.789757
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 -459.895764771676454
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7898 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2779 %
Double Excitation Contribution (+/-): 0.1348 % / 0.5872 %
||T1||/||T2|| : 11.7258
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.960182 |
| 1 1 | 2 2 | 10 | | -0.214777 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.022461 |
| 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | 0.027606 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.021354 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.021354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.199277
Printed all double excitations greater than 0.016995
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 465
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= 0.811301
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2838297517 7.7234004231
2 0.6194003121 16.8547398717
3 0.7940057808 21.6059963673
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.971701983281946
@@ 2 2 -459.636131422882784
@@ 2 3 -459.461525954119338
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4949 %
Double Excitation Contribution : 5.5051 %
||T1||/||T2|| : 4.1431
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.959345 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.136941 |
| 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | 0.071283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.194417
Printed all double excitations greater than 0.046926
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3905 %
Double Excitation Contribution : 5.6095 %
||T1||/||T2|| : 4.1020
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.957805 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | -0.063101 |
| 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.059387 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | 0.111269 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | -0.070361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.194310
Printed all double excitations greater than 0.047369
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.6060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 39.8017 %
Double Excitation Contribution : 60.1983 %
||T1||/||T2|| : 0.8131
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.128132 |
| 1 2 | 3 1 | 9 | | 0.604748 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.696337 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | 0.196796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9517
Printed all single excitations greater than 0.126177
Printed all double excitations greater than 0.155175
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= 0.794006
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.283851 7.723965
2 0.619412 16.855063
3 0.794289 21.613690
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= 0.794289
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.283850 7.723958
2 0.619412 16.855062
3 0.794284 21.613564
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 -459.461247848274979
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5013 %
Double Excitation Contribution : 5.4987 %
||T1||/||T2|| : 4.1456
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.959382 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.136787 |
| 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | 0.071257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.194424
Printed all double excitations greater than 0.046899
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3961 %
Double Excitation Contribution : 5.6039 %
||T1||/||T2|| : 4.1042
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.957836 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | -0.063082 |
| 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.059355 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | 0.111184 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | -0.070330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.194315
Printed all double excitations greater than 0.047345
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.6136 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 40.3796 %
Double Excitation Contribution : 59.6204 %
||T1||/||T2|| : 0.8230
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.127731 |
| 1 2 | 3 1 | 9 | | 0.609577 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.692625 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | 0.195881 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9518
Printed all single excitations greater than 0.127090
Printed all double excitations greater than 0.154429
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= 0.619412
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.284052 7.729442
2 0.619543 16.858610
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= 0.619543
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.284052 7.729438
2 0.619543 16.858609
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 -459.635989234151850
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5603 %
Double Excitation Contribution : 5.4397 %
||T1||/||T2|| : 4.1693
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.959724 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.135366 |
| 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | 0.070986 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.194484
Printed all double excitations greater than 0.046646
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8586 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4531 %
Double Excitation Contribution : 5.5469 %
||T1||/||T2|| : 4.1265
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.958142 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | -0.062912 |
| 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.059109 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | 0.110027 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | -0.070006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.194374
Printed all double excitations greater than 0.047104
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.284052
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.284401 7.738945
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.284401
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.284401 7.738938
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 -459.971130998890828
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6519 %
Double Excitation Contribution : 5.3481 %
||T1||/||T2|| : 4.2069
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.960253 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.133179 |
| 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | 0.070547 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | 0.046295 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.194578
Printed all double excitations greater than 0.046252
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 915
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= 0.780031
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2617141861 7.1216052711
2 0.5959573541 16.2168245343
3 0.7458962960 20.2968706925
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.993817548860534
@@ 2 2 -459.659574380890092
@@ 2 3 -459.509635438913392
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7487 %
Double Excitation Contribution (+/-): 0.1671 % / 1.0842 %
||T1||/||T2|| : 8.8836
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.973303 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.058608 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | -0.028404 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.198745
Printed all double excitations greater than 0.022372
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5270 %
Double Excitation Contribution (+/-): 0.2730 % / 1.2000 %
||T1||/||T2|| : 8.1785
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.971988 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.025658 |
| 2 1 1 1 | 2 3 2 2 | 5 11 | (-) 155 | -0.027157 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | (+) 163 | 0.035614 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | -0.053580 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | 0.034386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.198522
Printed all double excitations greater than 0.024274
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 44.2377 %
Double Excitation Contribution (+/-): 1.3186 % / 54.4437 %
||T1||/||T2|| : 0.8907
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.173007 |
| 1 2 | 3 1 | 9 | | 0.602236 |
| 1 2 | 6 1 | 12 | | 0.162958 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.672232 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | -0.150858 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | -0.184261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.133023
Printed all double excitations greater than 0.149348
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= 0.745896
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.261746 7.122460
2 0.595976 16.217333
3 0.746656 20.317532
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= 0.746656
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.261746 7.122458
2 0.595977 16.217352
3 0.746644 20.317211
Converged root to diff. 0.000012 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.508887939568297
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7513 %
Double Excitation Contribution (+/-): 0.1669 % / 1.0818 %
||T1||/||T2|| : 8.8928
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.973326 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.058472 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | -0.028384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.198747
Printed all double excitations greater than 0.022349
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2174 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5308 %
Double Excitation Contribution (+/-): 0.2721 % / 1.1971 %
||T1||/||T2|| : 8.1893
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.972011 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.025444 |
| 2 1 1 1 | 2 3 2 2 | 5 11 | (-) 155 | -0.027146 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | (+) 163 | 0.035534 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | -0.053511 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | 0.034346 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.198525
Printed all double excitations greater than 0.024242
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 44.9376 %
Double Excitation Contribution (+/-): 1.3015 % / 53.7609 %
||T1||/||T2|| : 0.9034
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.171968 |
| 1 2 | 3 1 | 9 | | 0.608174 |
| 1 2 | 6 1 | 12 | | 0.162438 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.667728 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | -0.150284 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | -0.183257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.134071
Printed all double excitations greater than 0.148408
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= 0.595977
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.261879 7.126081
2 0.596062 16.219665
Converged root to diff. -0.000085 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.659470000987994
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1261 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7618 %
Double Excitation Contribution (+/-): 0.1659 % / 1.0723 %
||T1||/||T2|| : 8.9312
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.973415 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.057932 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | -0.028281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.198758
Printed all double excitations greater than 0.022254
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5481 %
Double Excitation Contribution (+/-): 0.2678 % / 1.1841 %
||T1||/||T2|| : 8.2386
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.972105 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.024576 |
| 2 1 1 1 | 2 3 2 2 | 5 11 | (-) 155 | -0.027068 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | (+) 163 | 0.035039 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | -0.053082 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | 0.034176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.198543
Printed all double excitations greater than 0.024099
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.261879
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.262151 7.133480
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.262151
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.262151 7.133479
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 -459.993381189985541
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7813 %
Double Excitation Contribution (+/-): 0.1641 % / 1.0546 %
||T1||/||T2|| : 9.0030
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.973580 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.056930 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | -0.028105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.198778
Printed all double excitations greater than 0.022079
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 465
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= 0.811301
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2838297517 7.7234004231
2 0.6194003121 16.8547398717
3 0.7940057808 21.6059963673
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.971701983281946
@@ 3 2 -459.636131422882784
@@ 3 3 -459.461525954119338
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4949 %
Double Excitation Contribution : 5.5051 %
||T1||/||T2|| : 4.1431
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.959345 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | 0.071283 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.136941 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.194417
Printed all double excitations greater than 0.046926
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3905 %
Double Excitation Contribution : 5.6095 %
||T1||/||T2|| : 4.1020
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.957805 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | 0.111269 |
| 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | -0.070361 |
| 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | 0.059387 |
| 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | -0.063101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.194310
Printed all double excitations greater than 0.047369
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.6060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 39.8017 %
Double Excitation Contribution : 60.1983 %
||T1||/||T2|| : 0.8131
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.128132 |
| 1 3 | 3 1 | 10 | | 0.604748 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | 0.196796 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.696337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9517
Printed all single excitations greater than 0.126177
Printed all double excitations greater than 0.155175
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= 0.794006
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.283851 7.723965
2 0.619412 16.855063
3 0.794289 21.613690
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= 0.794289
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.283850 7.723958
2 0.619412 16.855062
3 0.794284 21.613564
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 -459.461247848274979
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5013 %
Double Excitation Contribution : 5.4987 %
||T1||/||T2|| : 4.1456
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.959382 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | 0.071257 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.136787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.194424
Printed all double excitations greater than 0.046899
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3961 %
Double Excitation Contribution : 5.6039 %
||T1||/||T2|| : 4.1042
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.957836 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | 0.111184 |
| 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | -0.070330 |
| 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | 0.059355 |
| 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | -0.063082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.194315
Printed all double excitations greater than 0.047345
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.6136 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 40.3796 %
Double Excitation Contribution : 59.6204 %
||T1||/||T2|| : 0.8230
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.127731 |
| 1 3 | 3 1 | 10 | | 0.609577 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | 0.195881 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.692625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9518
Printed all single excitations greater than 0.127090
Printed all double excitations greater than 0.154429
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= 0.619412
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.284052 7.729442
2 0.619543 16.858610
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= 0.619543
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.284052 7.729438
2 0.619543 16.858609
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 -459.635989234151850
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5603 %
Double Excitation Contribution : 5.4397 %
||T1||/||T2|| : 4.1693
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.959724 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | 0.070986 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.135366 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.194484
Printed all double excitations greater than 0.046646
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8586 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4531 %
Double Excitation Contribution : 5.5469 %
||T1||/||T2|| : 4.1265
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.958142 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | 0.110027 |
| 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | -0.070006 |
| 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | 0.059109 |
| 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | -0.062912 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.194374
Printed all double excitations greater than 0.047104
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.284052
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.284401 7.738945
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.284401
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.284401 7.738938
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 -459.971130998890828
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6519 %
Double Excitation Contribution : 5.3481 %
||T1||/||T2|| : 4.2069
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.960253 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | 0.070547 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.133179 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | 0.046295 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.194578
Printed all double excitations greater than 0.046252
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 915
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= 0.780031
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2617141861 7.1216052711
2 0.5959573541 16.2168245343
3 0.7458962960 20.2968706925
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.993817548860534
@@ 3 2 -459.659574380890092
@@ 3 3 -459.509635438913392
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7487 %
Double Excitation Contribution (+/-): 0.1671 % / 1.0842 %
||T1||/||T2|| : 8.8836
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.973303 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.058608 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | -0.028404 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.198745
Printed all double excitations greater than 0.022372
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5270 %
Double Excitation Contribution (+/-): 0.2730 % / 1.2000 %
||T1||/||T2|| : 8.1785
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.971988 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | 0.035614 |
| 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | -0.053580 |
| 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | 0.034386 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.025658 |
| 1 1 3 1 | 5 4 1 2 | 12 12 | (-) 177 | -0.027157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.198522
Printed all double excitations greater than 0.024274
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 44.2377 %
Double Excitation Contribution (+/-): 1.3186 % / 54.4437 %
||T1||/||T2|| : 0.8907
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.173007 |
| 1 3 | 3 1 | 10 | | 0.602236 |
| 1 3 | 6 1 | 13 | | 0.162958 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | -0.184261 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.672232 |
| 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | -0.150858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.133023
Printed all double excitations greater than 0.149348
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= 0.745896
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.261746 7.122460
2 0.595976 16.217333
3 0.746656 20.317532
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= 0.746656
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.261746 7.122458
2 0.595977 16.217352
3 0.746644 20.317211
Converged root to diff. 0.000012 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.508887939568297
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7513 %
Double Excitation Contribution (+/-): 0.1669 % / 1.0818 %
||T1||/||T2|| : 8.8928
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.973326 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.058472 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | -0.028384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.198747
Printed all double excitations greater than 0.022349
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2174 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5308 %
Double Excitation Contribution (+/-): 0.2721 % / 1.1971 %
||T1||/||T2|| : 8.1893
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.972011 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | 0.035534 |
| 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | -0.053511 |
| 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | 0.034346 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.025444 |
| 1 1 3 1 | 5 4 1 2 | 12 12 | (-) 177 | -0.027146 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.198525
Printed all double excitations greater than 0.024242
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 44.9376 %
Double Excitation Contribution (+/-): 1.3015 % / 53.7609 %
||T1||/||T2|| : 0.9034
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.171968 |
| 1 3 | 3 1 | 10 | | 0.608174 |
| 1 3 | 6 1 | 13 | | 0.162438 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | -0.183257 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.667728 |
| 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | -0.150284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.134071
Printed all double excitations greater than 0.148408
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= 0.595977
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.261879 7.126081
2 0.596062 16.219665
Converged root to diff. -0.000085 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.659470000987994
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1261 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7618 %
Double Excitation Contribution (+/-): 0.1659 % / 1.0723 %
||T1||/||T2|| : 8.9312
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.973415 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.057932 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | -0.028281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.198758
Printed all double excitations greater than 0.022254
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5481 %
Double Excitation Contribution (+/-): 0.2678 % / 1.1841 %
||T1||/||T2|| : 8.2386
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.972105 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | 0.035039 |
| 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | -0.053082 |
| 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | 0.034176 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.024576 |
| 1 1 3 1 | 5 4 1 2 | 12 12 | (-) 177 | -0.027068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.198543
Printed all double excitations greater than 0.024099
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.261879
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.262151 7.133480
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.262151
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.262151 7.133479
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 -459.993381189985541
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7813 %
Double Excitation Contribution (+/-): 0.1641 % / 1.0546 %
||T1||/||T2|| : 9.0030
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.973580 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.056930 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | -0.028105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.198778
Printed all double excitations greater than 0.022079
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 409
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= 0.853821
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7283722439 19.8200169762
2 0.8452433658 23.0002419779
3 0.8490396929 23.1035452921
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.527159491074315
@@ 4 2 -459.410288369151829
@@ 4 3 -459.406492042092395
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.8200 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9562 %
Double Excitation Contribution : 99.0438 %
||T1||/||T2|| : 0.0983
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.057116 |
| 2 3 | 2 1 | 7 | | -0.038768 |
| 3 2 | 1 1 | 3 | | -0.057116 |
| 3 2 | 2 1 | 4 | | -0.038768 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.925455 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | -0.201594 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | -0.201594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.019557
Printed all double excitations greater than 0.199042
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7270 %
Double Excitation Contribution : 3.2730 %
||T1||/||T2|| : 5.4363
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.695254 |
| 3 2 | 1 1 | 3 | | 0.695254 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.038179 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.038179 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.038179 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | -0.038179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.196700
Printed all double excitations greater than 0.036183
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4732 %
Double Excitation Contribution : 3.5268 %
||T1||/||T2|| : 5.2302
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.693753 |
| 3 2 | 1 1 | 3 | | 0.693753 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.078463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.196442
Printed all double excitations greater than 0.037559
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= 0.849040
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.728578 19.825602
2 0.845247 23.000349
3 0.849046 23.103716
Converged root to diff. -0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.406485756424047
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.8256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9594 %
Double Excitation Contribution : 99.0406 %
||T1||/||T2|| : 0.0984
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.057251 |
| 2 3 | 2 1 | 7 | | -0.038779 |
| 3 2 | 1 1 | 3 | | -0.057251 |
| 3 2 | 2 1 | 4 | | -0.038779 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.925388 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | -0.201664 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | -0.201664 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.019590
Printed all double excitations greater than 0.199038
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7270 %
Double Excitation Contribution : 3.2730 %
||T1||/||T2|| : 5.4363
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.695254 |
| 3 2 | 1 1 | 3 | | 0.695254 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.038179 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.038179 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.038179 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | -0.038179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.196700
Printed all double excitations greater than 0.036183
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4714 %
Double Excitation Contribution : 3.5286 %
||T1||/||T2|| : 5.2288
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.693746 |
| 3 2 | 1 1 | 3 | | 0.693746 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.078582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.196440
Printed all double excitations greater than 0.037569
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= 0.845247
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.728739 19.830006
2 0.845250 23.000434
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 -459.410281301088787
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.8300 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9606 %
Double Excitation Contribution : 99.0394 %
||T1||/||T2|| : 0.0985
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.057285 |
| 2 3 | 2 1 | 7 | | -0.038805 |
| 3 2 | 1 1 | 3 | | -0.057285 |
| 3 2 | 2 1 | 4 | | -0.038805 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.925321 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | -0.201764 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | -0.201764 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.019602
Printed all double excitations greater than 0.199037
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0004 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7270 %
Double Excitation Contribution : 3.2730 %
||T1||/||T2|| : 5.4363
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.695254 |
| 3 2 | 1 1 | 3 | | 0.695254 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.038179 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.038179 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.038179 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | -0.038179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.196700
Printed all double excitations greater than 0.036183
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.728739
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.733427 19.957565
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.733427
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.733248 19.952706
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.733248
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.733255 19.952892
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 -459.522276419797265
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.9529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0492 %
Double Excitation Contribution : 98.9508 %
||T1||/||T2|| : 0.1030
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.060499 |
| 2 3 | 2 1 | 7 | | -0.039617 |
| 3 2 | 1 1 | 3 | | -0.060499 |
| 3 2 | 2 1 | 4 | | -0.039617 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.923473 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | -0.204090 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | -0.204090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.020486
Printed all double excitations greater than 0.198948
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 810
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= 0.851004
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6724285960 18.2977128782
2 0.8095832467 22.0298807767
3 0.8480827217 23.0775047829
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.583103139006084
@@ 4 2 -459.445948488227373
@@ 4 3 -459.407449013226767
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.2977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6921 %
Double Excitation Contribution (+/-): 0.3953 % / 97.9126 %
||T1||/||T2|| : 0.1312
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.073011 |
| 2 3 | 2 1 | 7 | | -0.055644 |
| 3 2 | 1 1 | 3 | | 0.073011 |
| 3 2 | 2 1 | 4 | | 0.055644 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.921892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9310
Printed all single excitations greater than 0.026016
Printed all double excitations greater than 0.198301
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0299 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2732 %
Double Excitation Contribution (+/-): 0.1023 % / 0.6245 %
||T1||/||T2|| : 11.6869
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.703187 |
| 3 2 | 1 1 | 3 | | 0.703187 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.018283 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.018283 |
| 4 1 2 2 | 1 6 1 1 | 7 12 | (-) 172 | -0.017672 |
| 1 1 3 2 | 4 2 1 1 | 11 8 | (-) 116 | -0.017672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.199272
Printed all double excitations greater than 0.017051
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9346 %
Double Excitation Contribution (+/-): 0.2198 % / 0.8456 %
||T1||/||T2|| : 9.6363
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.702777 |
| 3 2 | 1 1 | 3 | | -0.702777 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.026307 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | -0.030900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.198932
Printed all double excitations greater than 0.020644
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= 0.848083
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.672559 18.301249
2 0.809585 22.029934
3 0.848085 23.077568
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 -459.407446693229986
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.3012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6945 %
Double Excitation Contribution (+/-): 0.3952 % / 97.9102 %
||T1||/||T2|| : 0.1313
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.073097 |
| 2 3 | 2 1 | 7 | | -0.055640 |
| 3 2 | 1 1 | 3 | | 0.073097 |
| 3 2 | 2 1 | 4 | | 0.055640 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.921879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9310
Printed all single excitations greater than 0.026035
Printed all double excitations greater than 0.198298
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0299 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2732 %
Double Excitation Contribution (+/-): 0.1023 % / 0.6245 %
||T1||/||T2|| : 11.6869
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.703187 |
| 3 2 | 1 1 | 3 | | 0.703187 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.018283 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.018283 |
| 4 1 2 2 | 1 6 1 1 | 7 12 | (-) 172 | -0.017672 |
| 1 1 3 2 | 4 2 1 1 | 11 8 | (-) 116 | -0.017672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.199272
Printed all double excitations greater than 0.017051
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0776 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9345 %
Double Excitation Contribution (+/-): 0.2198 % / 0.8457 %
||T1||/||T2|| : 9.6358
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.702777 |
| 3 2 | 1 1 | 3 | | -0.702777 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.026328 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | -0.030901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.198932
Printed all double excitations greater than 0.020645
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= 0.809585
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.674244 18.347109
2 0.809610 22.030622
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 -459.445921245602108
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.3471 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7365 %
Double Excitation Contribution (+/-): 0.3976 % / 97.8659 %
||T1||/||T2|| : 0.1329
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.074236 |
| 2 3 | 2 1 | 7 | | -0.056013 |
| 3 2 | 1 1 | 3 | | 0.074236 |
| 3 2 | 2 1 | 4 | | 0.056013 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.921098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9304
Printed all single excitations greater than 0.026355
Printed all double excitations greater than 0.198256
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0306 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2732 %
Double Excitation Contribution (+/-): 0.1023 % / 0.6245 %
||T1||/||T2|| : 11.6869
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.703187 |
| 3 2 | 1 1 | 3 | | 0.703187 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.018283 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.018283 |
| 4 1 2 2 | 1 6 1 1 | 7 12 | (-) 172 | -0.017672 |
| 1 1 3 2 | 4 2 1 1 | 11 8 | (-) 116 | -0.017672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.199272
Printed all double excitations greater than 0.017051
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.674244
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.679680 18.495041
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.679680
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.679478 18.489531
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.679478
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.679485 18.489735
Converged root to diff. -0.000007 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.576046457121322
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.4897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8836 %
Double Excitation Contribution (+/-): 0.4041 % / 97.7123 %
||T1||/||T2|| : 0.1386
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.078266 |
| 2 3 | 2 1 | 7 | | -0.057069 |
| 3 2 | 1 1 | 3 | | 0.078266 |
| 3 2 | 2 1 | 4 | | 0.057069 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.918771 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | 0.200498 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.200498 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.027449
Printed all double excitations greater than 0.198107
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -460.0884941229
Total MP2 energy: -460.2365896348
Total CC2 energy: -460.2370204727
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4781394 | 13.01084 | 104939.476 | 97.63 |
| ^1A1 | 2 | 0.8051631 | 21.90960 | 176712.880 | 97.47 |
| ^1A1 | 3 | 0.8378526 | 22.79913 | 183887.385 | 92.08 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3614307 | 9.83503 | 79324.869 | 99.54 |
| ^3A1 | 2 | 0.6962878 | 18.94696 | 152817.515 | 99.51 |
| ^3A1 | 3 | 0.7403078 | 20.14480 | 162478.790 | 99.49 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2918376 | 7.94131 | 64050.953 | 97.30 |
| ^1B1 | 2 | 0.6287305 | 17.10863 | 137990.395 | 97.02 |
| ^1B1 | 3 | 0.8237672 | 22.41585 | 180795.999 | 97.87 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2666859 | 7.25689 | 58530.795 | 99.28 |
| ^3B1 | 2 | 0.6026120 | 16.39791 | 132258.050 | 99.12 |
| ^3B1 | 3 | 0.7935311 | 21.59308 | 174159.950 | 99.44 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2918376 | 7.94131 | 64050.953 | 97.30 |
| ^1B2 | 2 | 0.6287305 | 17.10863 | 137990.395 | 97.02 |
| ^1B2 | 3 | 0.8237672 | 22.41585 | 180795.999 | 97.87 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2666859 | 7.25689 | 58530.795 | 99.28 |
| ^3B2 | 2 | 0.6026120 | 16.39791 | 132258.050 | 99.12 |
| ^3B2 | 3 | 0.7935311 | 21.59308 | 174159.950 | 99.44 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8551983 | 23.27113 | 187694.327 | 98.53 |
| ^1A2 | 2 | 0.8562159 | 23.29882 | 187917.672 | 98.51 |
| ^1A2 | 3 | 0.9270713 | 25.22689 | 203468.634 | 98.45 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.8166475 | 22.22211 | 179233.408 | 99.63 |
| ^3A2 | 2 | 0.8582073 | 23.35301 | 188354.735 | 99.56 |
| ^3A2 | 3 | 0.8895065 | 24.20470 | 195224.105 | 99.63 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.7588810364
2 ^1A1 -459.4318573420
3 ^1A1 -459.3991678912
1 ^3A1 -459.8755897720
2 ^3A1 -459.5407326360
3 ^3A1 -459.4967126263
1 ^1B1 -459.9451828568
2 ^1B1 -459.6082899678
3 ^1B1 -459.4132532792
1 ^3B1 -459.9703345442
2 ^3B1 -459.6344084506
3 ^3B1 -459.4434893447
1 ^1B2 -459.9451828568
2 ^1B2 -459.6082899678
3 ^1B2 -459.4132532792
1 ^3B2 -459.9703345442
2 ^3B2 -459.6344084506
3 ^3B2 -459.4434893447
1 ^1A2 -459.3818221880
2 ^1A2 -459.3808045525
3 ^1A2 -459.3099491542
1 ^3A2 -459.4203729706
2 ^3A2 -459.3788131478
3 ^3A2 -459.3475139919
Total SCF energy: -460.0884941229
Total RSTAR energy: -460.2370204727
Total CCSD energy: -460.2530722821
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4744353 | 12.91004 | 104126.503 | 96.16 |
| ^1A1 | 2 | 0.7526609 | 20.48095 | 165189.976 | 68.57 |
| ^1A1 | 3 | 0.7990875 | 21.74428 | 175379.425 | 95.23 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3601652 | 9.80059 | 79047.122 | 99.33 |
| ^3A1 | 2 | 0.6931939 | 18.86276 | 152138.468 | 99.20 |
| ^3A1 | 3 | 0.7252651 | 19.73547 | 159177.290 | 98.00 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2868185 | 7.80473 | 62949.377 | 95.31 |
| ^1B1 | 2 | 0.6219213 | 16.92334 | 136495.950 | 95.18 |
| ^1B1 | 3 | 0.8113006 | 22.07661 | 178059.901 | 89.60 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2638913 | 7.18085 | 57917.438 | 98.92 |
| ^3B1 | 2 | 0.5979402 | 16.27078 | 131232.697 | 98.78 |
| ^3B1 | 3 | 0.7800310 | 21.22572 | 171197.022 | 93.80 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2868185 | 7.80473 | 62949.377 | 95.31 |
| ^1B2 | 2 | 0.6219213 | 16.92334 | 136495.950 | 95.18 |
| ^1B2 | 3 | 0.8113006 | 22.07661 | 178059.901 | 89.60 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2638913 | 7.18085 | 57917.438 | 98.92 |
| ^3B2 | 2 | 0.5979402 | 16.27078 | 131232.697 | 98.78 |
| ^3B2 | 3 | 0.7800310 | 21.22572 | 171197.022 | 93.80 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8171442 | 22.23562 | 179342.421 | 11.68 |
| ^1A2 | 2 | 0.8475245 | 23.06232 | 186010.134 | 96.92 |
| ^1A2 | 3 | 0.8538206 | 23.23364 | 187391.950 | 90.72 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.7642220 | 20.79554 | 167727.345 | 8.62 |
| ^3A2 | 2 | 0.8119827 | 22.09517 | 178209.609 | 99.33 |
| ^3A2 | 3 | 0.8510042 | 23.15700 | 186773.832 | 98.86 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.7786370221
2 ^1A1 -459.5004113628
3 ^1A1 -459.4539848167
1 ^3A1 -459.8929070923
2 ^3A1 -459.5598784125
3 ^3A1 -459.5278071783
1 ^1B1 -459.9662538134
2 ^1B1 -459.6311509693
3 ^1B1 -459.4417716707
1 ^3B1 -459.9891810143
2 ^3B1 -459.6551321124
3 ^3B1 -459.4730412465
1 ^1B2 -459.9662538134
2 ^1B2 -459.6311509693
3 ^1B2 -459.4417716707
1 ^3B2 -459.9891810143
2 ^3B2 -459.6551321124
3 ^3B2 -459.4730412465
1 ^1A2 -459.4359280805
2 ^1A2 -459.4055477441
3 ^1A2 -459.3992517267
1 ^3A2 -459.4888502590
2 ^3A2 -459.4410895519
3 ^3A2 -459.4020680797
Total SCF energy: -460.0884941229
Total RSTAR energy: -460.2530722821
Total CC3 energy: -460.2555317350
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4722493 | 12.85056 | 103646.737 | 95.70 |
| ^1A1 | 2 | 0.7218607 | 19.64283 | 158430.114 | 48.74 |
| ^1A1 | 3 | 0.7957246 | 21.65277 | 174641.361 | 94.44 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3597670 | 9.78976 | 78959.721 | 99.28 |
| ^3A1 | 2 | 0.6916299 | 18.82021 | 151795.226 | 99.11 |
| ^3A1 | 3 | 0.7228525 | 19.66982 | 158647.784 | 97.55 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2844007 | 7.73894 | 62418.746 | 94.65 |
| ^1B1 | 2 | 0.6195425 | 16.85861 | 135973.861 | 94.45 |
| ^1B1 | 3 | 0.7942839 | 21.61356 | 174325.162 | 40.38 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2621505 | 7.13348 | 57535.394 | 98.78 |
| ^3B1 | 2 | 0.5960617 | 16.21966 | 130820.428 | 98.55 |
| ^3B1 | 3 | 0.7466438 | 20.31721 | 163869.370 | 44.94 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2844007 | 7.73894 | 62418.746 | 94.65 |
| ^1B2 | 2 | 0.6195425 | 16.85861 | 135973.861 | 94.45 |
| ^1B2 | 3 | 0.7942839 | 21.61356 | 174325.162 | 40.38 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2621505 | 7.13348 | 57535.394 | 98.78 |
| ^3B2 | 2 | 0.5960617 | 16.21966 | 130820.428 | 98.55 |
| ^3B2 | 3 | 0.7466438 | 20.31721 | 163869.370 | 44.94 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.7332553 | 19.95289 | 160930.939 | 1.05 |
| ^1A2 | 2 | 0.8452504 | 23.00043 | 185511.026 | 96.73 |
| ^1A2 | 3 | 0.8490460 | 23.10372 | 186344.051 | 96.47 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.6794853 | 18.48973 | 149129.779 | 1.88 |
| ^3A2 | 2 | 0.8096105 | 22.03062 | 177688.962 | 99.27 |
| ^3A2 | 3 | 0.8480850 | 23.07757 | 186133.150 | 98.93 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.7832824511
2 ^1A1 -459.5336710160
3 ^1A1 -459.4598071387
1 ^3A1 -459.8957647717
2 ^3A1 -459.5639017889
3 ^3A1 -459.5326792370
1 ^1B1 -459.9711309989
2 ^1B1 -459.6359892342
3 ^1B1 -459.4612478483
1 ^3B1 -459.9933811900
2 ^3B1 -459.6594700010
3 ^3B1 -459.5088879396
1 ^1B2 -459.9711309989
2 ^1B2 -459.6359892342
3 ^1B2 -459.4612478483
1 ^3B2 -459.9933811900
2 ^3B2 -459.6594700010
3 ^3B2 -459.5088879396
1 ^1A2 -459.5222764198
2 ^1A2 -459.4102813011
3 ^1A2 -459.4064857564
1 ^3A2 -459.5760464571
2 ^3A2 -459.4459212456
3 ^3A2 -459.4074466932
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 175.405 73.101
Date and time (Linux) : Thu Jan 16 08:11:08 2020
Host name : nazare094.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 2 minutes 56 seconds
Total wall time used in DALTON: 1 minute 13 seconds
Date and time (Linux) : Thu Jan 16 08:11:08 2020
Host name : nazare094.cluster
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