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BSE-PES/Data/diatomics/HCl/DZ/hcl_hcl-23.out
Pierre-Francois Loos 6ff9ad3d11 revision
2020-03-20 00:05:50 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Thu Jan 16 08:16:57 2020
Host name : nazare094.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/HCl/DZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=1.0 Atoms=1
H 0.0000000 0.0000000000 0.000
Charge=17.0 Atoms=1
Cl 0.00000000 0.0000000000 2.300
*******************************************************************
*********** 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 0.06443056 Isotope 1
1 : 0.00000000 0.00000000 -2.23556944 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 -2.2355694403
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0644305597
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 : 1.217108 0.000000
Max interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr)
between atoms 2 and 1, "Cl " and "H ".
Min HX interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: Cl H 1.217108
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 1.451120 0.000000 1.000000 0.000000
IC 1.451120 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 348268.19 MHz ( 11.616976 cm-1)
@ Nuclear repulsion energy : 7.391304347826 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 -1.14024993 -2.89822604 -9.66744146
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: 0.07 seconds
Total wall time used in HERMIT: 0.04 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 9 3 3 1
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-104.884373 -10.689213 -8.073058 -2.504911 -0.694793
-0.278005 -0.222224 -0.110989 -0.018582
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 08:16:57 2020
Host name : nazare094.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 18
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 24 | 13 5 5 1
@ Number of basis functions 24 | 13 5 5 1
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 9 | 5 2 2 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 18 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -459.993831472 1.18D+00 -4.60D+02 5 2 2 0
Virial theorem: -V/T = 2.003186
@ MULPOP H 0.09; Cl -0.09;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -460.080532280 2.43D-01 -8.67D-02 5 2 2 0
Virial theorem: -V/T = 1.999422
@ MULPOP H 0.09; Cl -0.09;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -460.086457366 6.71D-02 -5.93D-03 5 2 2 0
Virial theorem: -V/T = 2.000085
@ MULPOP H 0.11; Cl -0.11;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -460.087014035 1.56D-02 -5.57D-04 5 2 2 0
Virial theorem: -V/T = 1.999901
@ MULPOP H 0.14; Cl -0.14;
-----------------------------------------------------------------------------
@ 5 -460.087057325 2.35D-03 -4.33D-05 5 2 2 0
Virial theorem: -V/T = 1.999918
@ MULPOP H 0.15; Cl -0.15;
-----------------------------------------------------------------------------
@ 6 -460.087058111 5.87D-04 -7.86D-07 5 2 2 0
Virial theorem: -V/T = 1.999919
@ MULPOP H 0.15; Cl -0.15;
-----------------------------------------------------------------------------
@ 7 -460.087058147 9.87D-05 -3.57D-08 5 2 2 0
Virial theorem: -V/T = 1.999921
@ MULPOP H 0.15; Cl -0.15;
-----------------------------------------------------------------------------
@ 8 -460.087058148 1.27D-05 -1.41D-09 5 2 2 0
Virial theorem: -V/T = 1.999920
@ MULPOP H 0.15; Cl -0.15;
-----------------------------------------------------------------------------
@ 9 -460.087058148 9.10D-07 -2.01D-11 5 2 2 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -460.087058148086 9.10D-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 -104.84391769 -10.56826735 -8.03738404 -1.12550812 -0.63267944
0.16206367 0.48923908 0.72359688 0.92007708 0.97984485
1.38107421 2.52533447 3.24525659
2 B1 -8.03319919 -0.47309841 0.74957656 0.87538540 1.74173796
3 B2 -8.03319919 -0.47309841 0.74957656 0.87538540 1.74173796
4 A2 0.97984485
E(LUMO) : 0.16206367 au (symmetry 1)
- E(HOMO) : -0.47309841 au (symmetry 3)
------------------------------------------
gap : 0.63516208 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.024 0.006
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -460.087058148086
@ Nuclear repulsion: 7.391304347826
@ Electronic energy: -467.478362495912
@ Final gradient norm: 0.000000910443
Date and time (Linux) : Thu Jan 16 08:16:57 2020
Host name : nazare094.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 16Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :s 0.0000 0.0005 -0.0016 0.3501 0.6407 -0.2770 -1.6661
2 H :s -0.0001 -0.0013 0.0014 -0.1587 -0.2252 -1.5379 1.5680
3 H :pz 0.0000 0.0005 -0.0005 0.0336 0.0312 -0.0045 0.0687
4 Cl :s 1.0000 0.0000 0.0000 -0.0001 0.0027 -0.0195 -0.0152
5 Cl :s 0.0001 -1.0016 0.0051 -0.0056 0.0107 -0.1128 -0.0907
6 Cl :s 0.0008 -0.0096 -0.0030 0.9121 -0.2960 0.1041 -0.1023
7 Cl :s 0.0003 -0.0003 0.0007 -0.0418 -0.1599 1.0882 0.1992
8 Cl :pz -0.0000 0.0058 1.0000 0.0095 0.0124 0.0067 0.0340
9 Cl :pz 0.0001 0.0018 0.0000 -0.1074 -0.7639 -0.3933 0.0386
10 Cl :pz -0.0001 -0.0016 -0.0011 0.0431 0.1013 -0.6899 -0.5444
11 Cl :dxx -0.0003 0.0028 0.0005 -0.0030 -0.0123 -0.0098 0.0874
12 Cl :dyy -0.0003 0.0028 0.0005 -0.0030 -0.0123 -0.0098 0.0874
13 Cl :dzz -0.0003 0.0024 0.0003 0.0097 0.0375 -0.0421 -0.2536
Orbital 8 9 10 11 12 13
1 H :s 0.0774 0.4073 0.0000 1.6466 2.0254 -0.6325
2 H :s -0.1674 -1.8114 -0.0000 -0.8149 -0.4148 0.8068
3 H :pz -0.1481 -0.2216 0.0000 -0.2880 1.6268 -0.3096
4 Cl :s 0.1054 -0.1807 -0.0000 0.0645 0.0102 0.0119
5 Cl :s 0.6723 -1.1823 -0.0000 0.4129 0.0228 -0.5560
6 Cl :s 1.6071 -2.7353 -0.0000 0.8282 -0.2841 -3.5471
7 Cl :s -2.3029 4.6712 0.0000 -1.5315 -1.0045 -0.6025
8 Cl :pz 0.1301 0.1154 0.0000 -0.0657 0.2453 -0.0747
9 Cl :pz 1.3363 1.0824 -0.0000 -0.3563 1.6517 -0.4997
10 Cl :pz -1.5712 -1.8669 -0.0000 0.8927 -0.2988 0.4786
11 Cl :dxx 0.1165 -0.1815 -0.5000 0.3466 0.2837 1.0472
12 Cl :dyy 0.1165 -0.1815 0.5000 0.3466 0.2837 1.0472
13 Cl :dzz 0.2383 -0.1728 -0.0000 -0.4449 -0.6101 1.2000
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5
1 H :px -0.0001 -0.0254 -0.0420 -0.3191 1.0583
2 Cl :px -0.9999 0.0012 -0.1914 0.0126 -0.0022
3 Cl :px 0.0024 -0.9686 -1.8064 0.1672 -0.1026
4 Cl :px -0.0006 -0.0283 2.0711 -0.0677 -0.1891
5 Cl :dxz 0.0002 0.0170 0.0439 0.8465 0.6497
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5
1 H :py -0.0001 -0.0254 -0.0420 -0.3191 1.0583
2 Cl :py -0.9999 0.0012 -0.1914 0.0126 -0.0022
3 Cl :py 0.0024 -0.9686 -1.8064 0.1672 -0.1026
4 Cl :py -0.0006 -0.0283 2.0711 -0.0677 -0.1891
5 Cl :dyz 0.0002 0.0170 0.0439 0.8465 0.6497
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 08:16:57 2020
Host name : nazare094.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 52
Number of t2 amplitudes : 2653
Total number of amplitudes in ccsd : 2705
Iter. 1: Coupled cluster MP2 energy : -460.2430143259393276
Iter. 1: Coupled cluster CC2 energy : -460.2430127809025748
Iter. 2: Coupled cluster CC2 energy : -460.2434245988630437
Iter. 3: Coupled cluster CC2 energy : -460.2434392910574843
Iter. 4: Coupled cluster CC2 energy : -460.2434363359805047
Iter. 5: Coupled cluster CC2 energy : -460.2434361961979334
Iter. 6: Coupled cluster CC2 energy : -460.2434363133672832
Iter. 7: Coupled cluster CC2 energy : -460.2434363107445279
CC2 energy converged to within 0.10D-07 is -460.243436310745
Final 2-norm of the CC vector function: 1.03998560D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0870581481
Total MP2 energy: -460.2430143259
Total CC2 energy: -460.2434363107
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2705
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 50
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5122573409 13.9392313163
2 0.8051337637 21.9088041834
3 0.8577606856 23.3408555774
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.731178969892369
@@ 1 2 -459.438302547081719
@@ 1 3 -459.385675625094621
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5611 %
Double Excitation Contribution : 2.4389 %
||T1||/||T2|| : 6.3248
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.978090 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | -0.045950 |
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.052046 |
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.051227 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | 0.039927 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | 0.035154 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | 0.039927 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | 0.035154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.197546
Printed all double excitations greater than 0.031234
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9088 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7089 %
Double Excitation Contribution : 2.2911 %
||T1||/||T2|| : 6.5305
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 34 | | 0.924603 |
| 2 2 | 2 2 | 45 | | 0.233789 |
| 3 3 | 2 2 | 51 | | 0.233799 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 4 | 34 26 | 587 | -0.044559 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | 0.033471 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | 0.040482 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | 0.040483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.197696
Printed all double excitations greater than 0.030273
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.3409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6817 %
Double Excitation Contribution : 1.3183 %
||T1||/||T2|| : 8.6519
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 44 | | -0.702316 |
| 3 3 | 1 2 | 50 | | 0.702319 |
+-----------------------------------------------------------------------------+
| 4 2 3 1 | 1 1 2 4 | 33 10 | 1916 | -0.029048 |
| 4 3 2 1 | 1 1 2 4 | 17 10 | 2085 | 0.029048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.198677
Printed all double excitations greater than 0.022963
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5358
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 50
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4203387956 11.4380004654
2 0.6972055998 18.9719294494
3 0.7529208155 20.4880175895
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.823097515145378
@@ 1 2 -459.546230710946418
@@ 1 3 -459.490515495273087
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4380 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4760 %
Double Excitation Contribution (+/-): 0.1415 % / 0.3825 %
||T1||/||T2|| : 13.7785
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.955255 |
| 1 1 | 2 5 | 34 | | 0.234018 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.016661 |
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.020953 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.018089 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.018089 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.199475
Printed all double excitations greater than 0.014477
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4948 %
Double Excitation Contribution (+/-): 0.1261 % / 0.3791 %
||T1||/||T2|| : 14.0332
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | -0.230851 |
| 1 1 | 2 5 | 34 | | 0.947645 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 34 25 | (+) 586 | 0.014380 |
| 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | -0.016729 |
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | -0.017319 |
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.014499 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.017931 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.017931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.199494
Printed all double excitations greater than 0.014216
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7115 %
Double Excitation Contribution (+/-): 0.0730 % / 0.2156 %
||T1||/||T2|| : 18.5895
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 25 | | 0.366672 |
| 1 1 | 3 5 | 35 | | -0.204233 |
| 2 2 | 1 2 | 44 | | 0.625781 |
| 3 3 | 1 2 | 50 | | 0.625782 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | -0.012608 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | 0.010805 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | 0.010805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.199711
Printed all double excitations greater than 0.010743
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2310
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3280173491 8.9258061138
2 0.6184846799 16.8298242519
3 0.8267773509 22.4977561508
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.915418961648584
@@ 2 2 -459.624951630876467
@@ 2 3 -459.416658959868641
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5455 %
Double Excitation Contribution : 2.4545 %
||T1||/||T2|| : 6.3041
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.975555 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.061251 |
| 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | -0.036296 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | 0.041696 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | 0.037077 |
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.042889 |
| 2 2 1 2 | 1 1 4 2 | 10 44 | 1429 | -0.032979 |
| 2 3 1 3 | 3 3 2 2 | 6 52 | 1689 | 0.032979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.197530
Printed all double excitations greater than 0.031334
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5464 %
Double Excitation Contribution : 2.4536 %
||T1||/||T2|| : 6.3053
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.973334 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.033959 |
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | 0.042731 |
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | 0.046880 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | 0.044637 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.032634 |
| 2 2 1 2 | 2 1 4 2 | 11 44 | 1430 | -0.032560 |
| 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | 0.032560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.197531
Printed all double excitations greater than 0.031328
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.4978 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8786 %
Double Excitation Contribution : 2.1214 %
||T1||/||T2|| : 6.7926
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 2 | 26 | | 0.984217 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.034893 |
| 2 2 1 2 | 3 1 4 2 | 12 44 | 1431 | -0.032114 |
| 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | 0.034816 |
| 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.034455 |
| 1 2 2 2 | 8 1 2 1 | 31 41 | 1351 | 0.030298 |
| 2 3 1 3 | 2 3 3 2 | 8 52 | 1691 | 0.032114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.197867
Printed all double excitations greater than 0.029130
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4587
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3034244387 8.2565989798
2 0.5867717936 15.9668727188
3 0.7978627495 21.7109498224
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.940011872056743
@@ 2 2 -459.656664517161119
@@ 2 3 -459.445573561282856
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2566 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3161 %
Double Excitation Contribution (+/-): 0.1737 % / 0.5102 %
||T1||/||T2|| : 12.0504
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.973655 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.027514 |
| 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | 0.017270 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.023804 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | 0.017539 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | -0.017642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.199315
Printed all double excitations greater than 0.016540
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2989 %
Double Excitation Contribution (+/-): 0.1869 % / 0.5143 %
||T1||/||T2|| : 11.9007
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.973264 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.018628 |
| 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | -0.016822 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | 0.023869 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | -0.020441 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | -0.019272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.199298
Printed all double excitations greater than 0.016747
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.7109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4439 %
Double Excitation Contribution (+/-): 0.1355 % / 0.4206 %
||T1||/||T2|| : 13.3723
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 2 | 26 | | 0.979062 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.015300 |
| 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.016917 |
| 2 2 1 2 | 3 1 4 2 | 12 44 | (-) 1431 | -0.015392 |
| 2 3 1 3 | 2 3 3 2 | 8 52 | (-) 1691 | 0.015392 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.199443
Printed all double excitations greater than 0.014915
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2310
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 27
Start vector guessed from diagonal
... selected element no. 28
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3280173491 8.9258061138
2 0.6184846799 16.8298242519
3 0.8267773509 22.4977561508
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.915418961648584
@@ 3 2 -459.624951630876467
@@ 3 3 -459.416658959868641
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5455 %
Double Excitation Contribution : 2.4545 %
||T1||/||T2|| : 6.3041
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.975555 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 7 2 2 4 | 32 26 | 857 | 0.032979 |
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.042889 |
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.061251 |
| 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.036296 |
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | 0.037077 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | 0.041696 |
| 3 3 1 3 | 3 1 5 1 | 15 47 | 1533 | 0.032979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.197530
Printed all double excitations greater than 0.031334
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5464 %
Double Excitation Contribution : 2.4536 %
||T1||/||T2|| : 6.3053
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.973334 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | 0.032560 |
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.033959 |
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | 0.042731 |
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | 0.046880 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | 0.044637 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.032634 |
| 4 3 2 3 | 1 1 1 1 | 16 47 | 1534 | 0.032560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.197531
Printed all double excitations greater than 0.031328
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.4978 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8786 %
Double Excitation Contribution : 2.1214 %
||T1||/||T2|| : 6.7926
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 2 | 28 | | 0.984217 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 1 4 | 1 27 | 859 | 0.032114 |
| 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | 0.034816 |
| 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.034455 |
| 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | -0.034893 |
| 1 2 3 2 | 5 1 2 2 | 30 44 | 1449 | 0.030298 |
| 4 3 2 3 | 1 1 2 1 | 17 47 | 1535 | 0.032114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.197867
Printed all double excitations greater than 0.029130
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4587
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 27
Start vector guessed from diagonal
... selected element no. 28
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3034244387 8.2565989798
2 0.5867717936 15.9668727188
3 0.7978627495 21.7109498224
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.940011872056743
@@ 3 2 -459.656664517161119
@@ 3 3 -459.445573561282913
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2566 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3161 %
Double Excitation Contribution (+/-): 0.1737 % / 0.5102 %
||T1||/||T2|| : 12.0504
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.973655 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.027514 |
| 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.017270 |
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | -0.017642 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.023804 |
| 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | -0.017539 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.199315
Printed all double excitations greater than 0.016540
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2989 %
Double Excitation Contribution (+/-): 0.1869 % / 0.5143 %
||T1||/||T2|| : 11.9007
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.973264 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.018628 |
| 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | -0.016822 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | 0.023869 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | -0.020441 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | -0.019272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.199298
Printed all double excitations greater than 0.016747
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.7109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4439 %
Double Excitation Contribution (+/-): 0.1355 % / 0.4206 %
||T1||/||T2|| : 13.3723
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 2 | 28 | | 0.979062 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 1 4 | 1 27 | (-) 859 | 0.015392 |
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.015300 |
| 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | 0.016917 |
| 4 3 2 3 | 1 1 2 1 | 17 47 | (-) 1535 | 0.015392 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.199443
Printed all double excitations greater than 0.014915
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1990
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no.866
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8569363023 23.3184229651
2 0.8577607554 23.3408574756
3 0.9199366339 25.0327491950
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.386500008452913
@@ 4 2 -459.385675555338423
@@ 4 3 -459.323499676804488
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.3184 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5293 %
Double Excitation Contribution : 1.4707 %
||T1||/||T2|| : 8.1851
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.701789 |
| 3 2 | 1 2 | 9 | | -0.701789 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | 0.029025 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.029025 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.029025 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.029025 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
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 : 23.3409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5187 %
Double Excitation Contribution : 1.4813 %
||T1||/||T2|| : 8.1552
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.701737 |
| 3 2 | 1 2 | 9 | | 0.701737 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.029023 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.029023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.198513
Printed all double excitations greater than 0.024342
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.0327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5296 %
Double Excitation Contribution : 1.4704 %
||T1||/||T2|| : 8.1859
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 16 | | 0.701569 |
| 3 2 | 2 2 | 10 | | -0.701569 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 2 2 4 | 28 11 | 358 | 0.030706 |
| 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | -0.030706 |
| 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | 0.030706 |
| 3 1 1 2 | 2 7 4 2 | 11 30 | 968 | 0.030706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.198524
Printed all double excitations greater than 0.024252
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3963
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8185703876 22.2744333204
2 0.8598437043 23.3975373986
3 0.8823621386 24.0102951661
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.424865923127072
@@ 4 2 -459.383592606429431
@@ 4 3 -459.361074172131225
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.2744 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6235 %
Double Excitation Contribution (+/-): 0.0918 % / 0.2846 %
||T1||/||T2|| : 16.2674
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.704363 |
| 3 2 | 1 2 | 9 | | 0.704363 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.013566 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.013566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.199623
Printed all double excitations greater than 0.012271
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.3975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5636 %
Double Excitation Contribution (+/-): 0.0871 % / 0.3494 %
||T1||/||T2|| : 15.1037
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | -0.705444 |
| 3 2 | 1 2 | 9 | | 0.705444 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 10 10 | (-) 307 | -0.009974 |
| 3 2 1 1 | 1 1 5 4 | 13 10 | (-) 310 | 0.003013 |
| 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | -0.010147 |
| 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | -0.004590 |
| 3 2 1 1 | 1 1 4 5 | 10 13 | (-) 406 | 0.003013 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | -0.005554 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | -0.004590 |
| 3 2 1 1 | 1 1 5 5 | 13 13 | (-) 409 | -0.003174 |
| 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | 0.003904 |
| 3 2 1 1 | 3 1 5 5 | 15 13 | (-) 411 | 0.002666 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | -0.005554 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | -0.010147 |
| 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | 0.003904 |
| 3 2 1 1 | 1 3 5 5 | 13 15 | (-) 475 | 0.002666 |
| 1 2 3 1 | 7 1 1 4 | 24 10 | (-) 321 | -0.006518 |
| 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | -0.008202 |
| 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | 0.008617 |
| 1 2 3 1 | 4 1 2 4 | 29 10 | (-) 326 | -0.005011 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | 0.005940 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.008617 |
| 1 2 3 1 | 3 1 2 5 | 28 13 | (-) 424 | -0.003689 |
| 1 2 3 1 | 4 1 2 5 | 29 13 | (-) 425 | 0.003178 |
| 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | 0.003689 |
| 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | -0.005633 |
| 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | -0.006056 |
| 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | 0.005690 |
| 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | -0.003087 |
| 1 2 3 1 | 8 2 2 5 | 33 14 | (-) 462 | 0.003087 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | -0.005940 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.008617 |
| 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | 0.003689 |
| 3 1 1 2 | 2 2 5 1 | 14 17 | (-) 542 | 0.003087 |
| 3 1 1 2 | 1 3 4 2 | 10 26 | (-) 835 | -0.006518 |
| 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.005633 |
| 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | -0.008202 |
| 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | -0.006056 |
| 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | 0.005690 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | -0.008617 |
| 3 1 1 2 | 1 7 5 2 | 13 30 | (-) 970 | 0.003689 |
| 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | 0.003087 |
| 3 1 1 2 | 1 8 4 2 | 10 31 | (-) 1000 | -0.005011 |
| 3 1 1 2 | 1 8 5 2 | 13 31 | (-) 1003 | 0.003178 |
| 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | -0.003814 |
| 1 1 3 2 | 1 2 2 1 | 26 17 | (-) 554 | -0.005354 |
| 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | 0.005584 |
| 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | -0.006130 |
| 1 1 3 2 | 8 2 2 1 | 33 17 | (-) 561 | 0.011205 |
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.008548 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | -0.007127 |
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | 0.003351 |
| 1 1 3 2 | 3 3 2 2 | 28 26 | (-) 853 | 0.003814 |
| 1 1 3 2 | 4 3 2 2 | 29 26 | (-) 854 | -0.002982 |
| 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | -0.003814 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | -0.008901 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.007127 |
| 1 1 3 2 | 8 4 1 2 | 25 27 | (-) 883 | 0.002875 |
| 1 1 3 2 | 1 4 2 2 | 26 27 | (-) 884 | -0.004238 |
| 1 1 3 2 | 2 4 2 2 | 27 27 | (-) 885 | 0.007809 |
| 1 1 3 2 | 4 4 2 2 | 29 27 | (-) 887 | -0.004571 |
| 1 1 3 2 | 7 5 1 2 | 24 28 | (+) 915 | 0.003426 |
| 1 1 3 2 | 8 5 1 2 | 25 28 | (+) 916 | 0.004623 |
| 1 1 3 2 | 8 5 1 2 | 25 28 | (-) 916 | -0.004238 |
| 1 1 3 2 | 1 5 2 2 | 26 28 | (-) 917 | 0.002888 |
| 1 1 3 2 | 2 5 2 2 | 27 28 | (-) 918 | -0.003576 |
| 1 1 3 2 | 3 5 2 2 | 28 28 | (-) 919 | 0.005354 |
| 1 1 3 2 | 8 5 2 2 | 33 28 | (-) 924 | -0.005354 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | -0.006515 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | 0.003351 |
| 1 1 3 2 | 8 6 1 2 | 25 29 | (+) 949 | -0.006688 |
| 1 1 3 2 | 8 6 1 2 | 25 29 | (-) 949 | 0.007809 |
| 1 1 3 2 | 1 6 2 2 | 26 29 | (-) 950 | -0.003576 |
| 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | -0.005584 |
| 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | 0.005584 |
| 1 1 3 2 | 7 7 1 2 | 24 30 | (-) 981 | -0.003814 |
| 1 1 3 2 | 1 7 2 2 | 26 30 | (-) 983 | -0.005354 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | 0.005584 |
| 1 1 3 2 | 3 7 2 2 | 28 30 | (-) 985 | -0.011205 |
| 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | 0.006130 |
| 1 1 3 2 | 7 8 1 2 | 24 31 | (-) 1014 | -0.002982 |
| 1 1 3 2 | 8 8 1 2 | 25 31 | (+) 1015 | 0.003634 |
| 1 1 3 2 | 8 8 1 2 | 25 31 | (-) 1015 | -0.004571 |
| 1 1 3 2 | 1 8 2 2 | 26 31 | (+) 1016 | -0.003973 |
| 1 1 3 2 | 2 8 2 2 | 27 31 | (+) 1017 | 0.003741 |
| 1 1 3 2 | 4 8 2 2 | 29 31 | (-) 1019 | -0.003209 |
| 4 1 1 1 | 1 5 2 2 | 2 13 | (-) 1295 | 0.008666 |
| 4 1 1 1 | 1 8 3 2 | 3 16 | (-) 1347 | -0.004066 |
| 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | 0.003223 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | -0.004351 |
| 4 1 1 1 | 1 3 3 4 | 3 27 | (+) 1534 | 0.005940 |
| 4 1 1 1 | 1 3 3 4 | 3 27 | (-) 1534 | 0.008666 |
| 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | -0.010715 |
| 4 1 1 1 | 1 7 3 4 | 3 31 | (-) 1602 | 0.002659 |
| 3 1 2 1 | 2 3 1 4 | 7 27 | (-) 1538 | -0.002845 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | -0.004179 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | 0.004363 |
| 3 1 2 1 | 3 3 2 4 | 11 27 | (-) 1542 | -0.004066 |
| 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | -0.003068 |
| 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | 0.005365 |
| 3 1 2 1 | 2 6 2 4 | 10 30 | (+) 1592 | 0.003734 |
| 3 1 2 1 | 3 6 2 4 | 11 30 | (+) 1593 | -0.004606 |
| 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | 0.005585 |
| 3 1 2 1 | 2 1 2 5 | 10 33 | (+) 1643 | 0.003014 |
| 3 1 2 1 | 2 2 2 5 | 10 34 | (-) 1660 | 0.003241 |
| 2 1 3 1 | 2 4 1 2 | 13 12 | (-) 1289 | -0.008666 |
| 2 1 3 1 | 3 7 1 2 | 14 15 | (-) 1341 | 0.004066 |
| 2 1 3 1 | 2 2 2 4 | 16 26 | (-) 1530 | -0.003184 |
| 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | -0.004729 |
| 2 1 3 1 | 2 6 1 4 | 13 30 | (+) 1595 | 0.003966 |
| 4 2 1 2 | 1 2 5 2 | 5 45 | (-) 1842 | 0.003184 |
| 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | 0.004729 |
| 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | -0.003223 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | 0.004351 |
| 3 2 2 2 | 1 2 2 2 | 9 45 | (+) 1846 | 0.005940 |
| 3 2 2 2 | 1 2 2 2 | 9 45 | (-) 1846 | 0.008666 |
| 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | 0.003068 |
| 2 2 3 2 | 2 2 1 2 | 13 45 | (-) 1850 | 0.002845 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | 0.004179 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | -0.004363 |
| 2 2 3 2 | 3 2 2 2 | 17 45 | (-) 1854 | -0.004066 |
| 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | 0.010715 |
| 4 3 1 3 | 1 3 2 1 | 2 49 | (+) 1907 | -0.003966 |
| 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | -0.005585 |
| 3 3 2 3 | 2 3 2 2 | 10 52 | (-) 1966 | -0.003241 |
| 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | -0.005365 |
| 2 3 3 3 | 2 2 2 1 | 16 48 | (+) 1904 | -0.003734 |
| 2 3 3 3 | 3 2 2 1 | 17 48 | (+) 1905 | 0.004606 |
| 2 3 3 3 | 1 3 2 1 | 15 49 | (-) 1920 | -0.002659 |
| 2 3 3 3 | 2 2 2 2 | 16 51 | (+) 1955 | -0.003014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9996
Printed all single excitations greater than 0.199563
Printed all double excitations greater than 0.002643
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.0103 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6594 %
Double Excitation Contribution (+/-): 0.0786 % / 0.2621 %
||T1||/||T2|| : 17.1048
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 16 | | 0.701982 |
| 3 2 | 2 2 | 10 | | 0.701982 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | -0.014581 |
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | 0.014581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.199659
Printed all double excitations greater than 0.011673
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 52
Number of t2 amplitudes : 2653
Total number of amplitudes in ccsd : 2705
Iter. 1: Coupled cluster RSTAR energy : -460.2434363107445279
Iter. 1: Coupled cluster CCSD energy : -460.2552890431926471
Iter. 2: Coupled cluster CCSD energy : -460.2580583149189124
Iter. 3: Coupled cluster CCSD energy : -460.2581800624563471
Iter. 4: Coupled cluster CCSD energy : -460.2581876273062562
Iter. 5: Coupled cluster CCSD energy : -460.2581830605043365
Iter. 6: Coupled cluster CCSD energy : -460.2581836235925721
Iter. 7: Coupled cluster CCSD energy : -460.2581836826515769
Iter. 8: Coupled cluster CCSD energy : -460.2581836502161536
Iter. 9: Coupled cluster CCSD energy : -460.2581836564023092
CCSD energy converged to within 0.10D-07 is -460.258183656402
Final 2-norm of the CC vector function: 2.53408085D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0870581481
Total RSTAR energy: -460.2434363107
Total CCSD energy: -460.2581836564
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2705
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5078665759 13.8197525253
2 0.7939756991 21.6051778013
3 0.8118025396 22.0902708090
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.750317080462082
@@ 1 2 -459.464207957312340
@@ 1 3 -459.446381116755219
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8198 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1797 %
Double Excitation Contribution : 3.8203 %
||T1||/||T2|| : 5.0176
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.970302 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | -0.054736 |
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.070286 |
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.066015 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | 0.044584 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | 0.044584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.196142
Printed all double excitations greater than 0.039091
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.6052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6204 %
Double Excitation Contribution : 10.3796 %
||T1||/||T2|| : 2.9384
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 25 | | -0.373162 |
| 1 1 | 2 5 | 34 | | 0.785277 |
| 2 2 | 2 2 | 45 | | 0.223197 |
| 3 3 | 2 2 | 51 | | 0.223197 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | 0.115838 |
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.098296 |
| 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | -0.085683 |
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.098296 |
| 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | -0.085683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9502
Printed all single excitations greater than 0.189336
Printed all double excitations greater than 0.064435
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.7113 %
Double Excitation Contribution : 22.2887 %
||T1||/||T2|| : 1.8672
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 25 | | 0.688526 |
| 1 1 | 2 5 | 34 | | 0.484060 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.109713 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | -0.113959 |
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | 0.174532 |
| 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | 0.150949 |
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | 0.174532 |
| 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | 0.150949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9165
Printed all single excitations greater than 0.176308
Printed all double excitations greater than 0.094422
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5358
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4179884953 11.3740455417
2 0.6936244618 18.8744817270
3 0.7475172151 20.3409781443
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.840195161076338
@@ 1 2 -459.564559194619051
@@ 1 3 -459.510666441279454
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3740 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2467 %
Double Excitation Contribution (+/-): 0.1446 % / 0.6086 %
||T1||/||T2|| : 11.4785
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.954229 |
| 1 1 | 2 5 | 34 | | 0.235280 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.019750 |
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.026510 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.021225 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.021225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.199245
Printed all double excitations greater than 0.017358
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8745 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2219 %
Double Excitation Contribution (+/-): 0.1311 % / 0.6469 %
||T1||/||T2|| : 11.2926
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | -0.233423 |
| 1 1 | 2 5 | 34 | | 0.945988 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | -0.024015 |
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | -0.022439 |
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.018095 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.021954 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.021954 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.199220
Printed all double excitations greater than 0.017642
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1809 %
Double Excitation Contribution (+/-): 0.1035 % / 0.7156 %
||T1||/||T2|| : 11.0039
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 25 | | 0.471860 |
| 2 2 | 1 2 | 44 | | 0.584916 |
| 3 3 | 1 2 | 50 | | 0.584916 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | -0.026381 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | 0.022756 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | 0.022756 |
| 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | -0.021796 |
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | 0.021796 |
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | -0.021796 |
| 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | 0.021796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.199179
Printed all double excitations greater than 0.018101
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2310
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3241216496 8.8197987377
2 0.6126449993 16.6709184616
3 0.8164506730 22.2167529524
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.934062006813292
@@ 2 2 -459.645538657053123
@@ 2 3 -459.441732983370059
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8198 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1379 %
Double Excitation Contribution : 3.8621 %
||T1||/||T2|| : 4.9892
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.967656 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.085591 |
| 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | -0.040363 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | 0.047600 |
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.063384 |
| 2 2 1 2 | 1 1 4 2 | 10 44 | 1429 | -0.039385 |
| 2 3 1 3 | 3 3 2 2 | 6 52 | 1689 | 0.039385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.196100
Printed all double excitations greater than 0.039305
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0818 %
Double Excitation Contribution : 3.9182 %
||T1||/||T2|| : 4.9520
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.965230 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | 0.052190 |
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | 0.064732 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | 0.059519 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.048416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.196043
Printed all double excitations greater than 0.039589
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9349 %
Double Excitation Contribution : 5.0651 %
||T1||/||T2|| : 4.3293
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 2 | 26 | | 0.968208 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.097811 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.052786 |
| 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | 0.048923 |
| 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.049249 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.194869
Printed all double excitations greater than 0.045012
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4587
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3010241975 8.1912850955
2 0.5827830787 15.8583342651
3 0.7890654790 21.4715639168
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.957159458869967
@@ 2 2 -459.675400577719131
@@ 2 3 -459.469118177368898
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0518 %
Double Excitation Contribution (+/-): 0.1601 % / 0.7881 %
||T1||/||T2|| : 10.2209
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.971819 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.037589 |
| 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | 0.019701 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.027670 |
| 2 2 1 2 | 1 1 4 2 | 10 44 | (-) 1429 | -0.019570 |
| 2 3 1 3 | 3 3 2 2 | 6 52 | (-) 1689 | 0.019570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.199050
Printed all double excitations greater than 0.019475
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0224 %
Double Excitation Contribution (+/-): 0.1688 % / 0.8088 %
||T1||/||T2|| : 10.0644
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.971788 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 4 7 1 5 | 19 39 | (-) 1273 | -0.022477 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | 0.022043 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | -0.028540 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | -0.026052 |
| 2 2 1 2 | 2 1 4 2 | 11 44 | (-) 1430 | -0.020268 |
| 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | 0.020268 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.199020
Printed all double excitations greater than 0.019775
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4716 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5799 %
Double Excitation Contribution (+/-): 0.1372 % / 1.2829 %
||T1||/||T2|| : 8.3318
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 2 | 26 | | 0.975661 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.062906 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | 0.030977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.198575
Printed all double excitations greater than 0.023833
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2310
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3241216496 8.8197987377
2 0.6126449993 16.6709184616
3 0.8164506730 22.2167529524
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.934062006813292
@@ 3 2 -459.645538657053123
@@ 3 3 -459.441732983370059
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8198 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1379 %
Double Excitation Contribution : 3.8621 %
||T1||/||T2|| : 4.9892
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.967656 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 7 2 2 4 | 32 26 | 857 | 0.039385 |
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.063384 |
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.085591 |
| 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.040363 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | 0.047600 |
| 3 3 1 3 | 3 1 5 1 | 15 47 | 1533 | 0.039385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.196100
Printed all double excitations greater than 0.039305
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0818 %
Double Excitation Contribution : 3.9182 %
||T1||/||T2|| : 4.9520
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.965230 |
+-----------------------------------------------------------------------------+
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | 0.052190 |
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | 0.064732 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | 0.059519 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.048416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.196043
Printed all double excitations greater than 0.039589
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9349 %
Double Excitation Contribution : 5.0651 %
||T1||/||T2|| : 4.3293
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 2 | 28 | | 0.968208 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.097811 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.052786 |
| 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | 0.048923 |
| 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.049249 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.194869
Printed all double excitations greater than 0.045012
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4587
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3010241975 8.1912850955
2 0.5827830787 15.8583342651
3 0.7890654790 21.4715639168
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.957159458869967
@@ 3 2 -459.675400577719131
@@ 3 3 -459.469118177368898
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0518 %
Double Excitation Contribution (+/-): 0.1601 % / 0.7881 %
||T1||/||T2|| : 10.2209
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.971819 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 7 2 2 4 | 32 26 | (-) 857 | 0.019570 |
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.037589 |
| 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.019701 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.027670 |
| 3 3 1 3 | 3 1 5 1 | 15 47 | (-) 1533 | 0.019570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.199050
Printed all double excitations greater than 0.019475
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0224 %
Double Excitation Contribution (+/-): 0.1688 % / 0.8088 %
||T1||/||T2|| : 10.0644
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.971788 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | 0.020268 |
| 1 2 3 2 | 7 2 1 1 | 24 42 | (-) 1377 | -0.022477 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | 0.022043 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | -0.028540 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | -0.026052 |
| 4 3 2 3 | 1 1 1 1 | 16 47 | (-) 1534 | 0.020268 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.199020
Printed all double excitations greater than 0.019775
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4716 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5799 %
Double Excitation Contribution (+/-): 0.1372 % / 1.2829 %
||T1||/||T2|| : 8.3318
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 2 | 28 | | 0.975661 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.062906 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.030977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.198575
Printed all double excitations greater than 0.023833
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1990
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8489070373 23.0999355494
2 0.8492907740 23.1103775568
3 0.8885273844 24.1780600383
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.409276619142531
@@ 4 2 -459.408892882421640
@@ 4 3 -459.369656271992142
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.0999 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7956 %
Double Excitation Contribution : 9.2044 %
||T1||/||T2|| : 3.1408
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.673639 |
| 3 2 | 1 2 | 9 | | 0.673639 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | -0.214029 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.086843 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.086843 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.190573
Printed all double excitations greater than 0.060678
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.1104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9507 %
Double Excitation Contribution : 3.0493 %
||T1||/||T2|| : 5.6386
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.696150 |
| 3 2 | 1 2 | 9 | | -0.696150 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | 0.036411 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.036411 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.036411 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.036411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.196927
Printed all double excitations greater than 0.034925
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.1781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.8771 %
Double Excitation Contribution : 84.1229 %
||T1||/||T2|| : 0.4344
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.217928 |
| 2 3 | 2 2 | 16 | | -0.178374 |
| 3 2 | 1 2 | 9 | | 0.217928 |
| 3 2 | 2 2 | 10 | | -0.178374 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.805537 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.255461 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | 0.255461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.079692
Printed all double excitations greater than 0.183437
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3963
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8138903175 22.1470821341
2 0.8268743029 22.5003943493
3 0.8559765230 23.2923060416
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.444293338906448
@@ 4 2 -459.431309353512518
@@ 4 3 -459.402207133420461
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.1471 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3330 %
Double Excitation Contribution (+/-): 0.0999 % / 0.5672 %
||T1||/||T2|| : 12.2032
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.703552 |
| 3 2 | 1 2 | 9 | | 0.703552 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.017447 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.017447 |
| 1 1 3 2 | 3 3 2 2 | 28 26 | (-) 853 | -0.017132 |
| 1 1 3 2 | 7 7 1 2 | 24 30 | (-) 981 | -0.017132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.199332
Printed all double excitations greater than 0.016334
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.5004 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 50.0611 %
Double Excitation Contribution (+/-): 0.3505 % / 49.5883 %
||T1||/||T2|| : 1.0012
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | -0.493097 |
| 3 2 | 1 2 | 9 | | 0.493097 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.611196 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | -0.204566 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.204566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.141508
Printed all double excitations greater than 0.141335
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.2923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8123 %
Double Excitation Contribution (+/-): 0.2342 % / 3.9534 %
||T1||/||T2|| : 4.7833
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | -0.690561 |
| 3 2 | 1 2 | 9 | | 0.690561 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.163829 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.042832 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | 0.042832 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.195768
Printed all double excitations greater than 0.040928
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 52
Number of t2 amplitudes : 2653
Total number of amplitudes in ccsd : 2705
Iter. 1: Coupled cluster RSTAR energy : -460.2581836564023092
Iter. 1: Coupled cluster CC3 energy : -460.2605228008903282
Iter. 2: Coupled cluster CC3 energy : -460.2606804032416221
Iter. 3: Coupled cluster CC3 energy : -460.2607231880784866
Iter. 4: Coupled cluster CC3 energy : -460.2607232496570759
Iter. 5: Coupled cluster CC3 energy : -460.2607221043522259
Iter. 6: Coupled cluster CC3 energy : -460.2607219078859657
Iter. 7: Coupled cluster CC3 energy : -460.2607218363409061
Iter. 8: Coupled cluster CC3 energy : -460.2607218409561369
CC3 energy converged to within 0.10D-07 is -460.260721840956
Final 2-norm of the CC vector function: 2.36082516D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0870581481
Total RSTAR energy: -460.2581836564
Total CC3 energy: -460.2607218410
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2705
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.811803
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5058383970 13.7645629676
2 0.7769338758 21.1414462011
3 0.7985216338 21.7288789780
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.754883444005600
@@ 1 2 -459.483787965120712
@@ 1 3 -459.462200207130650
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7646 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6550 %
Double Excitation Contribution : 4.3450 %
||T1||/||T2|| : 4.6920
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.967524 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | -0.057918 |
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.080583 |
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.069640 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | 0.046870 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | 0.046870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.195607
Printed all double excitations greater than 0.041689
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 58.6461 %
Double Excitation Contribution : 41.3539 %
||T1||/||T2|| : 1.1909
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 25 | | -0.621426 |
| 1 1 | 2 5 | 34 | | 0.318050 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | 0.174718 |
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.294435 |
| 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | -0.214355 |
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.294435 |
| 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | -0.214355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8849
Printed all single excitations greater than 0.153161
Printed all double excitations greater than 0.128614
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.7289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0130 %
Double Excitation Contribution : 8.9870 %
||T1||/||T2|| : 3.1823
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 25 | | 0.210583 |
| 1 1 | 2 5 | 34 | | 0.882348 |
| 2 2 | 2 2 | 45 | | 0.201416 |
| 3 3 | 2 2 | 51 | | 0.201416 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.081984 |
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | 0.113246 |
| 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | 0.075600 |
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | 0.113246 |
| 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | 0.075600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.190801
Printed all double excitations greater than 0.059957
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= 0.798522
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.505852 13.764934
2 0.777113 21.146324
3 0.798567 21.730103
Converged root to diff. -0.000045 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.462155217039481
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6577 %
Double Excitation Contribution : 4.3423 %
||T1||/||T2|| : 4.6936
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.967540 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | -0.057901 |
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.080533 |
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.069628 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | 0.046861 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | 0.046861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.195610
Printed all double excitations greater than 0.041676
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 58.8492 %
Double Excitation Contribution : 41.1508 %
||T1||/||T2|| : 1.1959
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 25 | | -0.621336 |
| 1 1 | 2 5 | 34 | | 0.320760 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | 0.174643 |
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.293298 |
| 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | -0.213851 |
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.293298 |
| 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | -0.213851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8848
Printed all single excitations greater than 0.153426
Printed all double excitations greater than 0.128298
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.7301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9471 %
Double Excitation Contribution : 9.0529 %
||T1||/||T2|| : 3.1696
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 25 | | 0.213047 |
| 1 1 | 2 5 | 34 | | 0.881531 |
| 2 2 | 2 2 | 45 | | 0.201041 |
| 3 3 | 2 2 | 51 | | 0.201041 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.082268 |
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | 0.113895 |
| 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | 0.076231 |
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | 0.113894 |
| 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | 0.076231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.190732
Printed all double excitations greater than 0.060176
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= 0.777113
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.505874 13.765526
2 0.777394 21.153971
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= 0.777394
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.505874 13.765522
2 0.777392 21.153907
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.483330025779139
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6623 %
Double Excitation Contribution : 4.3377 %
||T1||/||T2|| : 4.6961
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.967565 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | -0.057876 |
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.080448 |
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.069603 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | 0.046843 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | 0.046843 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.195614
Printed all double excitations greater than 0.041654
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 59.1753 %
Double Excitation Contribution : 40.8247 %
||T1||/||T2|| : 1.2040
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 25 | | -0.621176 |
| 1 1 | 2 5 | 34 | | 0.325067 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | 0.174591 |
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.291458 |
| 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | -0.212999 |
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.291458 |
| 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | -0.212999 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8847
Printed all single excitations greater than 0.153851
Printed all double excitations greater than 0.127788
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.505874
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.506129 13.772482
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.506129
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.506129 13.772479
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 -459.754592548736014
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7142 %
Double Excitation Contribution : 4.2858 %
||T1||/||T2|| : 4.7258
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.967845 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | -0.057590 |
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.079345 |
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.069334 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | 0.046651 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | 0.046651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.195667
Printed all double excitations greater than 0.041404
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5358
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.747517
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4173194393 11.3558396010
2 0.6923839402 18.8407254171
3 0.7456699895 20.2907125783
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.843402401657727
@@ 1 2 -459.568337900775020
@@ 1 3 -459.515051851447822
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1756 %
Double Excitation Contribution (+/-): 0.1552 % / 0.6691 %
||T1||/||T2|| : 10.9683
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.954096 |
| 1 1 | 2 5 | 34 | | 0.234454 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.021722 |
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.028139 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.022108 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.022108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.199174
Printed all double excitations greater than 0.018159
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8407 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1456 %
Double Excitation Contribution (+/-): 0.1440 % / 0.7104 %
||T1||/||T2|| : 10.7719
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | -0.231761 |
| 1 1 | 2 5 | 34 | | 0.945094 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | -0.026119 |
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | -0.023442 |
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.018829 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.022684 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.022684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.199144
Printed all double excitations greater than 0.018487
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0235 %
Double Excitation Contribution (+/-): 0.1140 % / 0.8625 %
||T1||/||T2|| : 10.0702
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 25 | | 0.473739 |
| 2 2 | 1 2 | 44 | | 0.583450 |
| 3 3 | 1 2 | 50 | | 0.583450 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | -0.030509 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | 0.024868 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | 0.024868 |
| 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | -0.023842 |
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | 0.023842 |
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | -0.023842 |
| 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | 0.023842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.199021
Printed all double excitations greater than 0.019763
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= 0.745670
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.417319 11.355840
2 0.692384 18.840736
3 0.745670 20.290722
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.515051522696183
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1756 %
Double Excitation Contribution (+/-): 0.1552 % / 0.6691 %
||T1||/||T2|| : 10.9683
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.954097 |
| 1 1 | 2 5 | 34 | | 0.234453 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.021722 |
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.028139 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.022108 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.022108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.199174
Printed all double excitations greater than 0.018159
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8407 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1456 %
Double Excitation Contribution (+/-): 0.1440 % / 0.7104 %
||T1||/||T2|| : 10.7719
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | -0.231760 |
| 1 1 | 2 5 | 34 | | 0.945094 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | -0.026119 |
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | -0.023442 |
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.018829 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.022684 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.022684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.199144
Printed all double excitations greater than 0.018487
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0235 %
Double Excitation Contribution (+/-): 0.1140 % / 0.8625 %
||T1||/||T2|| : 10.0702
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 25 | | 0.473740 |
| 2 2 | 1 2 | 44 | | 0.583450 |
| 3 3 | 1 2 | 50 | | 0.583450 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | -0.030508 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | 0.024868 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | 0.024868 |
| 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | -0.023842 |
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | 0.023842 |
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | -0.023842 |
| 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | 0.023842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.199021
Printed all double excitations greater than 0.019763
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= 0.692384
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.417346 11.356572
2 0.692421 18.841720
Converged root to diff. -0.000036 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.568301334135640
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3566 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1768 %
Double Excitation Contribution (+/-): 0.1550 % / 0.6682 %
||T1||/||T2|| : 10.9761
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.954103 |
| 1 1 | 2 5 | 34 | | 0.234461 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.021688 |
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.028114 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.022093 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.022093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.199175
Printed all double excitations greater than 0.018146
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1468 %
Double Excitation Contribution (+/-): 0.1438 % / 0.7095 %
||T1||/||T2|| : 10.7798
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | -0.231785 |
| 1 1 | 2 5 | 34 | | 0.945099 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | -0.026087 |
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | -0.023429 |
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.018817 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.022671 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.022671 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.199145
Printed all double excitations greater than 0.018474
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.417346
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.417483 11.360286
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.417483
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.417483 11.360286
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 -459.843239008978742
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1832 %
Double Excitation Contribution (+/-): 0.1541 % / 0.6627 %
||T1||/||T2|| : 11.0194
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.954111 |
| 1 1 | 2 5 | 34 | | 0.234537 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.021487 |
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.027968 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.022022 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.022022 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.199182
Printed all double excitations greater than 0.018075
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2310
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.816451
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3219588204 8.7609451606
2 0.6105576097 16.6141177006
3 0.8131011743 22.1256084544
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.938763020596639
@@ 2 2 -459.650164231228644
@@ 2 3 -459.447620666695286
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7609 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5490 %
Double Excitation Contribution : 4.4510 %
||T1||/||T2|| : 4.6332
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.964152 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.099800 |
| 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | -0.043185 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | 0.050169 |
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.067927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.195498
Printed all double excitations greater than 0.042195
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5404 %
Double Excitation Contribution : 4.4596 %
||T1||/||T2|| : 4.6286
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.962330 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | 0.055305 |
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | 0.068193 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | 0.069118 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.053323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.195490
Printed all double excitations greater than 0.042235
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.1256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0340 %
Double Excitation Contribution : 7.9660 %
||T1||/||T2|| : 3.3990
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 2 | 26 | | 0.952387 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.174341 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.074072 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | -0.058046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.191869
Printed all double excitations greater than 0.056448
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= 0.813101
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.321961 8.761005
2 0.610559 16.614156
3 0.813107 22.125776
Converged root to diff. -0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.447614506269019
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5490 %
Double Excitation Contribution : 4.4510 %
||T1||/||T2|| : 4.6332
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.964153 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.099799 |
| 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | -0.043185 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | 0.050169 |
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.067927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.195498
Printed all double excitations greater than 0.042195
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6142 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5404 %
Double Excitation Contribution : 4.4596 %
||T1||/||T2|| : 4.6286
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.962331 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | 0.055305 |
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | 0.068194 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | 0.069118 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.053323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.195490
Printed all double excitations greater than 0.042235
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.1258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0340 %
Double Excitation Contribution : 7.9660 %
||T1||/||T2|| : 3.3990
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 2 | 26 | | 0.952387 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.174341 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.074072 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | -0.058046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.191869
Printed all double excitations greater than 0.056448
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= 0.610559
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.322136 8.765758
2 0.610711 16.618290
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= 0.610711
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.322136 8.765756
2 0.610711 16.618288
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 -459.650010977179988
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5955 %
Double Excitation Contribution : 4.4045 %
||T1||/||T2|| : 4.6587
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.964431 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.098595 |
| 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | -0.043019 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | 0.049964 |
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.067618 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.195546
Printed all double excitations greater than 0.041974
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6183 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5828 %
Double Excitation Contribution : 4.4172 %
||T1||/||T2|| : 4.6517
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.962565 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | 0.055075 |
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | 0.067995 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | 0.068352 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.053031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.195533
Printed all double excitations greater than 0.042035
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.322136
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.322362 8.771913
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.322362
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.322362 8.771909
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 -459.938360094642519
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6490 %
Double Excitation Contribution : 4.3510 %
||T1||/||T2|| : 4.6886
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.964751 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.097224 |
| 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | -0.042819 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | 0.049727 |
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.067251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.195601
Printed all double excitations greater than 0.041718
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4587
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.789065
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2994354680 8.1480535646
2 0.5811651140 15.8143072053
3 0.7844198942 21.3451511228
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.961286373000405
@@ 2 2 -459.679556727000715
@@ 2 3 -459.476301946762760
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1481 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9198 %
Double Excitation Contribution (+/-): 0.1781 % / 0.9021 %
||T1||/||T2|| : 9.5695
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.970602 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.043977 |
| 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | 0.021135 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.029369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.198917
Printed all double excitations greater than 0.020787
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8557 %
Double Excitation Contribution (+/-): 0.2050 % / 0.9393 %
||T1||/||T2|| : 9.2946
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.970909 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.027098 |
| 1 1 2 1 | 4 7 1 5 | 19 39 | (-) 1273 | -0.024069 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | 0.026629 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | -0.032512 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | -0.028847 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.198852
Printed all double excitations greater than 0.021394
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.3452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6051 %
Double Excitation Contribution (+/-): 0.1466 % / 3.2483 %
||T1||/||T2|| : 5.3344
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 2 | 26 | | 0.964417 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.137785 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | 0.052312 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | 0.043312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.196576
Printed all double excitations greater than 0.036851
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= 0.784420
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.299435 8.148037
2 0.581163 15.814260
3 0.784425 21.345293
Converged root to diff. -0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.476296732760716
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9198 %
Double Excitation Contribution (+/-): 0.1781 % / 0.9021 %
||T1||/||T2|| : 9.5695
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.970604 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.043977 |
| 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | 0.021135 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.029369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.198917
Printed all double excitations greater than 0.020787
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8557 %
Double Excitation Contribution (+/-): 0.2050 % / 0.9393 %
||T1||/||T2|| : 9.2947
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.970912 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.027097 |
| 1 1 2 1 | 4 7 1 5 | 19 39 | (-) 1273 | -0.024069 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | 0.026629 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | -0.032512 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | -0.028847 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.198852
Printed all double excitations greater than 0.021394
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.3453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6051 %
Double Excitation Contribution (+/-): 0.1466 % / 3.2483 %
||T1||/||T2|| : 5.3344
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 2 | 26 | | 0.964417 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.137785 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | 0.052312 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | 0.043312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.196576
Printed all double excitations greater than 0.036850
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= 0.581163
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.299580 8.151982
2 0.581290 15.817700
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= 0.581290
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.299580 8.151983
2 0.581290 15.817701
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.679432021923105
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9302 %
Double Excitation Contribution (+/-): 0.1767 % / 0.8930 %
||T1||/||T2|| : 9.6166
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.970705 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.043427 |
| 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | 0.021051 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.029233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.198927
Printed all double excitations greater than 0.020686
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8698 %
Double Excitation Contribution (+/-): 0.2018 % / 0.9284 %
||T1||/||T2|| : 9.3531
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.971002 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.026337 |
| 1 1 2 1 | 4 7 1 5 | 19 39 | (-) 1273 | -0.023972 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | 0.026226 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | -0.032205 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | -0.028662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.198867
Printed all double excitations greater than 0.021262
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.299580
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.299759 8.156855
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.299759
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.299759 8.156855
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 -459.960962914149945
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9420 %
Double Excitation Contribution (+/-): 0.1752 % / 0.8828 %
||T1||/||T2|| : 9.6707
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.970822 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.042802 |
| 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | 0.020952 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.029086 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.198939
Printed all double excitations greater than 0.020571
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2310
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.816451
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3219588204 8.7609451606
2 0.6105576097 16.6141177006
3 0.8131011743 22.1256084544
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.938763020596639
@@ 3 2 -459.650164231228644
@@ 3 3 -459.447620666695286
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7609 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5490 %
Double Excitation Contribution : 4.4510 %
||T1||/||T2|| : 4.6332
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.964152 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.067927 |
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.099800 |
| 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.043185 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | 0.050169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.195498
Printed all double excitations greater than 0.042195
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5404 %
Double Excitation Contribution : 4.4596 %
||T1||/||T2|| : 4.6286
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.962330 |
+-----------------------------------------------------------------------------+
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | 0.055305 |
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | 0.068193 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | 0.069118 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.053323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.195490
Printed all double excitations greater than 0.042235
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.1256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0340 %
Double Excitation Contribution : 7.9660 %
||T1||/||T2|| : 3.3990
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 2 | 28 | | 0.952387 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.174341 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.074072 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | -0.058046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.191869
Printed all double excitations greater than 0.056448
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= 0.813101
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.321961 8.761005
2 0.610559 16.614156
3 0.813107 22.125776
Converged root to diff. -0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.447614506269019
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5490 %
Double Excitation Contribution : 4.4510 %
||T1||/||T2|| : 4.6332
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.964153 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.067927 |
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.099799 |
| 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.043185 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | 0.050169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.195498
Printed all double excitations greater than 0.042195
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6142 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5404 %
Double Excitation Contribution : 4.4596 %
||T1||/||T2|| : 4.6286
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.962331 |
+-----------------------------------------------------------------------------+
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | 0.055305 |
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | 0.068194 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | 0.069118 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.053323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.195490
Printed all double excitations greater than 0.042235
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.1258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0340 %
Double Excitation Contribution : 7.9660 %
||T1||/||T2|| : 3.3990
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 2 | 28 | | 0.952387 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.174341 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.074072 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | -0.058046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.191869
Printed all double excitations greater than 0.056448
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= 0.610559
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.322136 8.765758
2 0.610711 16.618290
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= 0.610711
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.322136 8.765756
2 0.610711 16.618288
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 -459.650010977179988
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5955 %
Double Excitation Contribution : 4.4045 %
||T1||/||T2|| : 4.6587
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.964431 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.067618 |
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.098595 |
| 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.043019 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | 0.049964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.195546
Printed all double excitations greater than 0.041974
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6183 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5828 %
Double Excitation Contribution : 4.4172 %
||T1||/||T2|| : 4.6517
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.962565 |
+-----------------------------------------------------------------------------+
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | 0.055075 |
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | 0.067995 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | 0.068352 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.053031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.195533
Printed all double excitations greater than 0.042035
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.322136
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.322362 8.771913
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.322362
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.322362 8.771909
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 -459.938360094642519
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6490 %
Double Excitation Contribution : 4.3510 %
||T1||/||T2|| : 4.6886
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.964751 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.067251 |
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.097224 |
| 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.042819 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | 0.049727 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.195601
Printed all double excitations greater than 0.041718
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4587
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.789065
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2994354680 8.1480535646
2 0.5811651140 15.8143072053
3 0.7844198942 21.3451511228
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.961286373000405
@@ 3 2 -459.679556727000772
@@ 3 3 -459.476301946762760
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1481 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9198 %
Double Excitation Contribution (+/-): 0.1781 % / 0.9021 %
||T1||/||T2|| : 9.5695
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.970602 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.043977 |
| 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.021135 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.029369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.198917
Printed all double excitations greater than 0.020787
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8557 %
Double Excitation Contribution (+/-): 0.2050 % / 0.9393 %
||T1||/||T2|| : 9.2946
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.970909 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.027098 |
| 1 2 3 2 | 7 2 1 1 | 24 42 | (-) 1377 | -0.024069 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | 0.026629 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | -0.032512 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | -0.028847 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.198852
Printed all double excitations greater than 0.021394
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.3452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6051 %
Double Excitation Contribution (+/-): 0.1466 % / 3.2483 %
||T1||/||T2|| : 5.3344
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 2 | 28 | | 0.964417 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.137785 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.052312 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | 0.043312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.196576
Printed all double excitations greater than 0.036851
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= 0.784420
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.299435 8.148037
2 0.581163 15.814260
3 0.784425 21.345293
Converged root to diff. -0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.476296732760716
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9198 %
Double Excitation Contribution (+/-): 0.1781 % / 0.9021 %
||T1||/||T2|| : 9.5695
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.970604 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.043977 |
| 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.021135 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.029369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.198917
Printed all double excitations greater than 0.020787
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8557 %
Double Excitation Contribution (+/-): 0.2050 % / 0.9393 %
||T1||/||T2|| : 9.2947
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.970912 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.027097 |
| 1 2 3 2 | 7 2 1 1 | 24 42 | (-) 1377 | -0.024069 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | 0.026629 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | -0.032512 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | -0.028847 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.198852
Printed all double excitations greater than 0.021394
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.3453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6051 %
Double Excitation Contribution (+/-): 0.1466 % / 3.2483 %
||T1||/||T2|| : 5.3344
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 2 | 28 | | 0.964417 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.137785 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.052312 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | 0.043312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.196576
Printed all double excitations greater than 0.036850
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= 0.581163
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.299580 8.151982
2 0.581290 15.817700
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= 0.581290
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.299580 8.151983
2 0.581290 15.817701
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.679432021923105
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9302 %
Double Excitation Contribution (+/-): 0.1767 % / 0.8930 %
||T1||/||T2|| : 9.6166
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.970705 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.043427 |
| 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.021051 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.029233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.198927
Printed all double excitations greater than 0.020686
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8698 %
Double Excitation Contribution (+/-): 0.2018 % / 0.9284 %
||T1||/||T2|| : 9.3531
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.971002 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.026337 |
| 1 2 3 2 | 7 2 1 1 | 24 42 | (-) 1377 | -0.023972 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | 0.026226 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | -0.032205 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | -0.028662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.198867
Printed all double excitations greater than 0.021262
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.299580
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.299759 8.156855
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.299759
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.299759 8.156855
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 -459.960962914149945
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9420 %
Double Excitation Contribution (+/-): 0.1752 % / 0.8828 %
||T1||/||T2|| : 9.6707
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.970822 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.042802 |
| 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.020952 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.029086 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.198939
Printed all double excitations greater than 0.020571
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1990
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.888527
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7928077992 21.5733976293
2 0.8469914653 23.0478101855
3 0.8516066383 23.1733954314
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.467914041734616
@@ 4 2 -459.413730375631474
@@ 4 3 -459.409115202624491
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.5734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.5973 %
Double Excitation Contribution : 96.4027 %
||T1||/||T2|| : 0.1932
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | -0.124336 |
| 2 3 | 2 2 | 16 | | -0.049986 |
| 3 2 | 1 2 | 9 | | -0.124336 |
| 3 2 | 2 2 | 10 | | -0.049986 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.883839 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.251262 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | 0.251262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.037933
Printed all double excitations greater than 0.196370
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7512 %
Double Excitation Contribution : 3.2488 %
||T1||/||T2|| : 5.4571
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.695428 |
| 3 2 | 1 2 | 9 | | -0.695428 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | 0.036985 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.036985 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.036985 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.036985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.196724
Printed all double excitations greater than 0.036049
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3978 %
Double Excitation Contribution : 5.6022 %
||T1||/||T2|| : 4.1049
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.686351 |
| 3 2 | 1 2 | 9 | | 0.686351 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.163099 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.194317
Printed all double excitations greater than 0.047338
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= 0.851607
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.794246 21.612522
2 0.847024 23.048702
3 0.851699 23.175895
Converged root to diff. -0.000092 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.409023340655608
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.6125 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.7861 %
Double Excitation Contribution : 96.2139 %
||T1||/||T2|| : 0.1984
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | -0.127960 |
| 2 3 | 2 2 | 16 | | -0.050278 |
| 3 2 | 1 2 | 9 | | -0.127960 |
| 3 2 | 2 2 | 10 | | -0.050278 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.882254 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.251978 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | 0.251978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.038916
Printed all double excitations greater than 0.196177
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0487 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7537 %
Double Excitation Contribution : 3.2463 %
||T1||/||T2|| : 5.4594
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.695437 |
| 3 2 | 1 2 | 9 | | -0.695437 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | 0.036981 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.036981 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.036981 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.036981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.196727
Printed all double excitations greater than 0.036035
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2658 %
Double Excitation Contribution : 5.7342 %
||T1||/||T2|| : 4.0545
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.685855 |
| 3 2 | 1 2 | 9 | | 0.685855 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.166754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.194181
Printed all double excitations greater than 0.047892
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= 0.847024
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.794420 21.617268
2 0.847028 23.048801
Converged root to diff. -0.000004 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.413693957444821
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.6173 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.8033 %
Double Excitation Contribution : 96.1967 %
||T1||/||T2|| : 0.1988
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | -0.128225 |
| 2 3 | 2 2 | 16 | | -0.050456 |
| 3 2 | 1 2 | 9 | | -0.128225 |
| 3 2 | 2 2 | 10 | | -0.050456 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.882074 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.252095 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | 0.252095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.039004
Printed all double excitations greater than 0.196160
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7537 %
Double Excitation Contribution : 3.2463 %
||T1||/||T2|| : 5.4594
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.695437 |
| 3 2 | 1 2 | 9 | | -0.695437 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | 0.036981 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.036981 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.036981 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.036981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.196727
Printed all double excitations greater than 0.036035
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.794420
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.796370 21.670321
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.796370
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.796299 21.668404
Converged root to diff. 0.000070 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.464422611235818
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.6684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.0989 %
Double Excitation Contribution : 95.9011 %
||T1||/||T2|| : 0.2067
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | -0.133595 |
| 2 3 | 2 2 | 16 | | -0.051157 |
| 3 2 | 1 2 | 9 | | -0.133595 |
| 3 2 | 2 2 | 10 | | -0.051157 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.879778 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.252918 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | 0.252918 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.040492
Printed all double excitations greater than 0.195858
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3963
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.855977
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7388241606 20.1044280976
2 0.8115244403 22.0827033398
3 0.8500185836 23.1301822642
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.521897680359530
@@ 4 2 -459.449197400693777
@@ 4 3 -459.410703257346881
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.1044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.5766 %
Double Excitation Contribution (+/-): 0.5750 % / 95.8483 %
||T1||/||T2|| : 0.1926
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | -0.116805 |
| 2 3 | 2 2 | 16 | | -0.064698 |
| 3 2 | 1 2 | 9 | | 0.116805 |
| 3 2 | 2 2 | 10 | | 0.064698 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.884606 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | -0.246259 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.246259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.037824
Printed all double excitations greater than 0.196391
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2783 %
Double Excitation Contribution (+/-): 0.1027 % / 0.6191 %
||T1||/||T2|| : 11.7283
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.703383 |
| 3 2 | 1 2 | 9 | | 0.703383 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.017735 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.017735 |
| 1 1 3 2 | 3 3 2 2 | 28 26 | (-) 853 | -0.018753 |
| 1 1 3 2 | 7 7 1 2 | 24 30 | (-) 981 | -0.018753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.199277
Printed all double excitations greater than 0.016991
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8317 %
Double Excitation Contribution (+/-): 0.2417 % / 0.9266 %
||T1||/||T2|| : 9.1975
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | -0.702715 |
| 3 2 | 1 2 | 9 | | 0.702715 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.041333 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | -0.034916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.198828
Printed all double excitations greater than 0.021618
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= 0.850019
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.739069 20.111079
2 0.811528 22.082807
3 0.850025 23.130350
Converged root to diff. -0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.410697078781084
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.1111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.5946 %
Double Excitation Contribution (+/-): 0.5752 % / 95.8301 %
||T1||/||T2|| : 0.1931
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | -0.117167 |
| 2 3 | 2 2 | 16 | | -0.064736 |
| 3 2 | 1 2 | 9 | | 0.117167 |
| 3 2 | 2 2 | 10 | | 0.064736 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.884421 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | -0.246363 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.246363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.037919
Printed all double excitations greater than 0.196372
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2783 %
Double Excitation Contribution (+/-): 0.1027 % / 0.6191 %
||T1||/||T2|| : 11.7283
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.703383 |
| 3 2 | 1 2 | 9 | | 0.703383 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.017735 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.017735 |
| 1 1 3 2 | 3 3 2 2 | 28 26 | (-) 853 | -0.018753 |
| 1 1 3 2 | 7 7 1 2 | 24 30 | (-) 981 | -0.018753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.199277
Printed all double excitations greater than 0.016991
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8310 %
Double Excitation Contribution (+/-): 0.2418 % / 0.9272 %
||T1||/||T2|| : 9.1947
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | -0.702712 |
| 3 2 | 1 2 | 9 | | 0.702712 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.041411 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | -0.034926 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.198828
Printed all double excitations greater than 0.021624
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= 0.811528
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.740617 20.153211
2 0.811553 22.083469
Converged root to diff. -0.000024 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.449169268732192
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.1532 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.7177 %
Double Excitation Contribution (+/-): 0.5774 % / 95.7049 %
||T1||/||T2|| : 0.1965
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | -0.119488 |
| 2 3 | 2 2 | 16 | | -0.065237 |
| 3 2 | 1 2 | 9 | | 0.119488 |
| 3 2 | 2 2 | 10 | | 0.065237 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.883168 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | -0.247180 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.247180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.038563
Printed all double excitations greater than 0.196247
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0835 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2783 %
Double Excitation Contribution (+/-): 0.1027 % / 0.6191 %
||T1||/||T2|| : 11.7283
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.703383 |
| 3 2 | 1 2 | 9 | | 0.703383 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.017735 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.017735 |
| 1 1 3 2 | 3 3 2 2 | 28 26 | (-) 853 | -0.018753 |
| 1 1 3 2 | 7 7 1 2 | 24 30 | (-) 981 | -0.018753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.199277
Printed all double excitations greater than 0.016991
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.740617
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.743322 20.226817
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.743322
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.743226 20.224204
Converged root to diff. 0.000096 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.517495990921248
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.2242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.9450 %
Double Excitation Contribution (+/-): 0.5806 % / 95.4744 %
||T1||/||T2|| : 0.2027
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | -0.123724 |
| 2 3 | 2 2 | 16 | | -0.066034 |
| 3 2 | 1 2 | 9 | | 0.123724 |
| 3 2 | 2 2 | 10 | | 0.066034 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.880952 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | -0.248492 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.248492 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.039724
Printed all double excitations greater than 0.196015
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -460.0870581481
Total MP2 energy: -460.2430143259
Total CC2 energy: -460.2434363107
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5122573 | 13.93923 | 112427.490 | 97.56 |
| ^1A1 | 2 | 0.8051338 | 21.90880 | 176706.434 | 97.71 |
| ^1A1 | 3 | 0.8577607 | 23.34086 | 188256.709 | 98.68 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4203388 | 11.43800 | 92253.701 | 99.48 |
| ^3A1 | 2 | 0.6972056 | 18.97193 | 153018.941 | 99.49 |
| ^3A1 | 3 | 0.7529208 | 20.48802 | 165247.017 | 99.71 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3280173 | 8.92581 | 71991.486 | 97.55 |
| ^1B1 | 2 | 0.6184847 | 16.82982 | 135741.696 | 97.55 |
| ^1B1 | 3 | 0.8267774 | 22.49776 | 181456.653 | 97.88 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3034244 | 8.25660 | 66593.966 | 99.32 |
| ^3B1 | 2 | 0.5867718 | 15.96687 | 128781.522 | 99.30 |
| ^3B1 | 3 | 0.7978627 | 21.71095 | 175110.631 | 99.44 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3280173 | 8.92581 | 71991.486 | 97.55 |
| ^1B2 | 2 | 0.6184847 | 16.82982 | 135741.696 | 97.55 |
| ^1B2 | 3 | 0.8267774 | 22.49776 | 181456.653 | 97.88 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3034244 | 8.25660 | 66593.966 | 99.32 |
| ^3B2 | 2 | 0.5867718 | 15.96687 | 128781.522 | 99.30 |
| ^3B2 | 3 | 0.7978627 | 21.71095 | 175110.631 | 99.44 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8569363 | 23.31842 | 188075.777 | 98.53 |
| ^1A2 | 2 | 0.8577608 | 23.34086 | 188256.724 | 98.52 |
| ^1A2 | 3 | 0.9199366 | 25.03275 | 201902.752 | 98.53 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.8185704 | 22.27443 | 179655.432 | 99.62 |
| ^3A2 | 2 | 0.8598437 | 23.39754 | 188713.878 | 99.56 |
| ^3A2 | 3 | 0.8823621 | 24.01030 | 193656.103 | 99.66 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.7311789699
2 ^1A1 -459.4383025471
3 ^1A1 -459.3856756251
1 ^3A1 -459.8230975151
2 ^3A1 -459.5462307109
3 ^3A1 -459.4905154953
1 ^1B1 -459.9154189616
2 ^1B1 -459.6249516309
3 ^1B1 -459.4166589599
1 ^3B1 -459.9400118721
2 ^3B1 -459.6566645172
3 ^3B1 -459.4455735613
1 ^1B2 -459.9154189616
2 ^1B2 -459.6249516309
3 ^1B2 -459.4166589599
1 ^3B2 -459.9400118721
2 ^3B2 -459.6566645172
3 ^3B2 -459.4455735613
1 ^1A2 -459.3865000085
2 ^1A2 -459.3856755553
3 ^1A2 -459.3234996768
1 ^3A2 -459.4248659231
2 ^3A2 -459.3835926064
3 ^3A2 -459.3610741721
Total SCF energy: -460.0870581481
Total RSTAR energy: -460.2434363107
Total CCSD energy: -460.2581836564
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5078666 | 13.81975 | 111463.829 | 96.18 |
| ^1A1 | 2 | 0.7939757 | 21.60518 | 174257.522 | 89.62 |
| ^1A1 | 3 | 0.8118025 | 22.09027 | 178170.061 | 77.71 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4179885 | 11.37405 | 91737.870 | 99.25 |
| ^3A1 | 2 | 0.6936245 | 18.87448 | 152232.972 | 99.22 |
| ^3A1 | 3 | 0.7475172 | 20.34098 | 164061.064 | 99.18 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3241216 | 8.81980 | 71136.479 | 96.14 |
| ^1B1 | 2 | 0.6126450 | 16.67092 | 134460.034 | 96.08 |
| ^1B1 | 3 | 0.8164507 | 22.21675 | 179190.209 | 94.93 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3010242 | 8.19129 | 66067.174 | 99.05 |
| ^3B1 | 2 | 0.5827831 | 15.85833 | 127906.100 | 99.02 |
| ^3B1 | 3 | 0.7890655 | 21.47156 | 173179.854 | 98.58 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3241216 | 8.81980 | 71136.479 | 96.14 |
| ^1B2 | 2 | 0.6126450 | 16.67092 | 134460.034 | 96.08 |
| ^1B2 | 3 | 0.8164507 | 22.21675 | 179190.209 | 94.93 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3010242 | 8.19129 | 66067.174 | 99.05 |
| ^3B2 | 2 | 0.5827831 | 15.85833 | 127906.100 | 99.02 |
| ^3B2 | 3 | 0.7890655 | 21.47156 | 173179.854 | 98.58 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8489070 | 23.09994 | 186313.557 | 90.80 |
| ^1A2 | 2 | 0.8492908 | 23.11038 | 186397.778 | 96.95 |
| ^1A2 | 3 | 0.8885274 | 24.17806 | 195009.218 | 15.88 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.8138903 | 22.14708 | 178628.276 | 99.33 |
| ^3A2 | 2 | 0.8268743 | 22.50039 | 181477.931 | 50.06 |
| ^3A2 | 3 | 0.8559765 | 23.29231 | 187865.130 | 95.81 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.7503170805
2 ^1A1 -459.4642079573
3 ^1A1 -459.4463811168
1 ^3A1 -459.8401951611
2 ^3A1 -459.5645591946
3 ^3A1 -459.5106664413
1 ^1B1 -459.9340620068
2 ^1B1 -459.6455386571
3 ^1B1 -459.4417329834
1 ^3B1 -459.9571594589
2 ^3B1 -459.6754005777
3 ^3B1 -459.4691181774
1 ^1B2 -459.9340620068
2 ^1B2 -459.6455386571
3 ^1B2 -459.4417329834
1 ^3B2 -459.9571594589
2 ^3B2 -459.6754005777
3 ^3B2 -459.4691181774
1 ^1A2 -459.4092766191
2 ^1A2 -459.4088928824
3 ^1A2 -459.3696562720
1 ^3A2 -459.4442933389
2 ^3A2 -459.4313093535
3 ^3A2 -459.4022071334
Total SCF energy: -460.0870581481
Total RSTAR energy: -460.2581836564
Total CC3 energy: -460.2607218410
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5061293 | 13.77248 | 111082.539 | 95.71 |
| ^1A1 | 2 | 0.7773918 | 21.15391 | 170617.780 | 59.18 |
| ^1A1 | 3 | 0.7985666 | 21.73010 | 175265.114 | 90.95 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4174828 | 11.36029 | 91626.890 | 99.18 |
| ^3A1 | 2 | 0.6924205 | 18.84172 | 151968.734 | 99.15 |
| ^3A1 | 3 | 0.7456703 | 20.29072 | 163655.717 | 99.02 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3223617 | 8.77191 | 70750.225 | 95.65 |
| ^1B1 | 2 | 0.6107109 | 16.61829 | 134035.540 | 95.58 |
| ^1B1 | 3 | 0.8131073 | 22.12578 | 178456.431 | 92.03 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2997589 | 8.15686 | 65789.479 | 98.94 |
| ^3B1 | 2 | 0.5812898 | 15.81770 | 127578.368 | 98.87 |
| ^3B1 | 3 | 0.7844251 | 21.34529 | 172161.410 | 96.61 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3223617 | 8.77191 | 70750.225 | 95.65 |
| ^1B2 | 2 | 0.6107109 | 16.61829 | 134035.540 | 95.58 |
| ^1B2 | 3 | 0.8131073 | 22.12578 | 178456.431 | 92.03 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2997589 | 8.15686 | 65789.479 | 98.94 |
| ^3B2 | 2 | 0.5812898 | 15.81770 | 127578.368 | 98.87 |
| ^3B2 | 3 | 0.7844251 | 21.34529 | 172161.410 | 96.61 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.7962992 | 21.66840 | 174767.478 | 4.10 |
| ^1A2 | 2 | 0.8470279 | 23.04880 | 185901.131 | 96.75 |
| ^1A2 | 3 | 0.8516985 | 23.17590 | 186926.213 | 94.27 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.7432259 | 20.22420 | 163119.218 | 3.95 |
| ^3A2 | 2 | 0.8115526 | 22.08347 | 178115.200 | 99.28 |
| ^3A2 | 3 | 0.8500248 | 23.13035 | 186558.870 | 98.83 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.7545925487
2 ^1A1 -459.4833300258
3 ^1A1 -459.4621552170
1 ^3A1 -459.8432390090
2 ^3A1 -459.5683013341
3 ^3A1 -459.5150515227
1 ^1B1 -459.9383600946
2 ^1B1 -459.6500109772
3 ^1B1 -459.4476145063
1 ^3B1 -459.9609629141
2 ^3B1 -459.6794320219
3 ^3B1 -459.4762967328
1 ^1B2 -459.9383600946
2 ^1B2 -459.6500109772
3 ^1B2 -459.4476145063
1 ^3B2 -459.9609629141
2 ^3B2 -459.6794320219
3 ^3B2 -459.4762967328
1 ^1A2 -459.4644226112
2 ^1A2 -459.4136939574
3 ^1A2 -459.4090233407
1 ^3A2 -459.5174959909
2 ^3A2 -459.4491692687
3 ^3A2 -459.4106970788
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 394.738 119.229
Date and time (Linux) : Thu Jan 16 08:18:56 2020
Host name : nazare094.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 6 minutes 35 seconds
Total wall time used in DALTON: 1 minute 59 seconds
Date and time (Linux) : Thu Jan 16 08:18:56 2020
Host name : nazare094.cluster
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