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BSE-PES/Data/diatomics/HCl/DZ-FC/hcl_hcl-35.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 08:12:56 2020
Host name : nazare094.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/HCl/DZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
5 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=1.0 Atoms=1
H 0.0000000 0.0000000000 0.000
Charge=17.0 Atoms=1
Cl 0.00000000 0.0000000000 3.500
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 1.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 1 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
Atomic type no. 2
--------------------
Nuclear charge: 17.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 17 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
17 : 0.00000000 0.00000000 0.09804650 Isotope 1
1 : 0.00000000 0.00000000 -3.40195350 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 -3.4019534961
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0980465039
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 : 1.852120 0.000000
Max interatomic separation is 1.8521 Angstrom ( 3.5000 Bohr)
between atoms 2 and 1, "Cl " and "H ".
Min HX interatomic separation is 1.8521 Angstrom ( 3.5000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 3.360345 0.000000 1.000000 0.000000
IC 3.360345 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 150395.00 MHz ( 5.016637 cm-1)
@ Nuclear repulsion energy : 4.857142857143 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 -1.73516293 -4.41034397 -14.71132396
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
-104.884251 -10.683411 -8.072280 -2.396790 -0.650071
-0.347397 -0.222224 -0.197849 -0.021874
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 08:12:56 2020
Host name : nazare094.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 18
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 24 | 13 5 5 1
@ Number of basis functions 24 | 13 5 5 1
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 9 | 5 2 2 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 18 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -459.944578427 9.61D-01 -4.60D+02 5 2 2 0
Virial theorem: -V/T = 2.003951
@ MULPOP H 0.03; Cl -0.03;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -459.995297612 2.04D-01 -5.07D-02 5 2 2 0
Virial theorem: -V/T = 2.000234
@ MULPOP H 0.20; Cl -0.20;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -459.998683552 5.99D-02 -3.39D-03 5 2 2 0
Virial theorem: -V/T = 2.001203
@ MULPOP H 0.21; Cl -0.21;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -459.999023961 1.08D-02 -3.40D-04 5 2 2 0
Virial theorem: -V/T = 2.000944
@ MULPOP H 0.23; Cl -0.23;
-----------------------------------------------------------------------------
@ 5 -459.999045127 2.74D-03 -2.12D-05 5 2 2 0
Virial theorem: -V/T = 2.000957
@ MULPOP H 0.24; Cl -0.24;
-----------------------------------------------------------------------------
@ 6 -459.999046320 5.56D-04 -1.19D-06 5 2 2 0
Virial theorem: -V/T = 2.000966
@ MULPOP H 0.24; Cl -0.24;
-----------------------------------------------------------------------------
@ 7 -459.999046356 4.68D-05 -3.63D-08 5 2 2 0
Virial theorem: -V/T = 2.000967
@ MULPOP H 0.24; Cl -0.24;
-----------------------------------------------------------------------------
@ 8 -459.999046356 8.44D-06 -2.40D-10 5 2 2 0
Virial theorem: -V/T = 2.000966
@ MULPOP H 0.24; Cl -0.24;
-----------------------------------------------------------------------------
@ 9 -459.999046356 7.82D-07 -7.62D-12 5 2 2 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -459.999046356190 7.82D-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 -104.86266604 -10.57790871 -8.04616688 -1.05683797 -0.50964339
-0.00299670 0.56142373 0.72523839 0.82821289 0.98942688
0.99310919 1.86416374 3.13244017
2 B1 -8.04271622 -0.46199601 0.75262750 0.95694348 1.47535945
3 B2 -8.04271622 -0.46199601 0.75262750 0.95694348 1.47535945
4 A2 0.98942688
E(LUMO) : -0.00299670 au (symmetry 1)
- E(HOMO) : -0.46199601 au (symmetry 3)
------------------------------------------
gap : 0.45899931 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: -459.999046356190
@ Nuclear repulsion: 4.857142857143
@ Electronic energy: -464.856189213333
@ Final gradient norm: 0.000000782157
Date and time (Linux) : Thu Jan 16 08:12:56 2020
Host name : nazare094.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 16Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :s -0.0000 -0.0002 -0.0001 0.1072 0.5407 0.5837 2.0603
2 H :s -0.0000 -0.0004 0.0003 -0.0307 -0.0374 0.5035 -2.4327
3 H :pz 0.0000 -0.0001 -0.0001 0.0105 0.0308 -0.0136 0.0555
4 Cl :s 1.0000 0.0001 0.0000 -0.0011 -0.0011 0.0046 -0.0012
5 Cl :s 0.0001 -1.0012 0.0039 -0.0083 -0.0123 0.0233 -0.0101
6 Cl :s 0.0008 -0.0081 -0.0019 0.9619 -0.1797 -0.1480 0.0203
7 Cl :s 0.0002 -0.0019 0.0005 0.0200 -0.0169 -0.2336 0.2387
8 Cl :pz -0.0000 0.0043 1.0001 0.0016 0.0057 -0.0076 0.0247
9 Cl :pz 0.0000 0.0008 0.0002 -0.0080 -0.7121 0.5848 0.3426
10 Cl :pz -0.0000 -0.0008 -0.0012 -0.0046 -0.0003 0.2773 -0.4998
11 Cl :dxx -0.0003 0.0027 0.0003 -0.0015 -0.0100 -0.0028 -0.0491
12 Cl :dyy -0.0003 0.0027 0.0003 -0.0015 -0.0100 -0.0028 -0.0491
13 Cl :dzz -0.0003 0.0027 0.0002 0.0036 0.0311 0.0287 0.1328
Orbital 8 9 10 11 12 13
1 H :s -0.2501 0.0422 -0.0000 -0.8417 0.0667 -0.0031
2 H :s 0.3814 -0.5837 -0.0000 0.5096 0.5120 -0.2118
3 H :pz -0.0915 -0.1560 -0.0000 0.2964 1.0752 -0.0037
4 Cl :s 0.1446 -0.1084 -0.0000 -0.0385 0.0632 0.0069
5 Cl :s 0.9327 -0.6953 -0.0000 -0.2598 0.3955 0.6626
6 Cl :s 2.2563 -1.5942 -0.0000 -0.6697 0.7317 3.7386
7 Cl :s -3.2955 2.5320 0.0000 0.8516 -1.5163 0.1460
8 Cl :pz 0.1023 0.1493 0.0000 0.0993 -0.0499 0.0143
9 Cl :pz 0.9664 1.3215 -0.0000 0.9360 -0.1896 0.0929
10 Cl :pz -1.0645 -1.7485 -0.0000 -1.0657 0.7220 -0.1978
11 Cl :dxx 0.2100 -0.0050 -0.5000 -0.2366 0.2509 -1.0423
12 Cl :dyy 0.2100 -0.0050 0.5000 -0.2366 0.2509 -1.0423
13 Cl :dzz 0.1390 -0.4136 -0.0000 0.3793 -0.2248 -1.0126
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5
1 H :px 0.0001 -0.0096 0.0797 -0.2003 0.9851
2 Cl :px -0.9999 0.0004 -0.1898 -0.0149 0.0315
3 Cl :px 0.0032 -0.9752 -1.7975 -0.1213 0.2319
4 Cl :px -0.0012 -0.0276 2.0420 0.1631 -0.3458
5 Cl :dxz 0.0002 0.0066 -0.0396 0.9678 0.2541
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5
1 H :py 0.0001 -0.0096 0.0797 -0.2003 0.9851
2 Cl :py -0.9999 0.0004 -0.1898 -0.0149 0.0315
3 Cl :py 0.0032 -0.9752 -1.7975 -0.1213 0.2319
4 Cl :py -0.0012 -0.0276 2.0420 0.1631 -0.3458
5 Cl :dyz 0.0002 0.0066 -0.0396 0.9678 0.2541
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 08:12:56 2020
Host name : nazare094.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -104.8627
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.5779
Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.0462
Freezing HF-orbital 14 of symmetry 2 and with orbital energy -8.0427
Freezing HF-orbital 19 of symmetry 3 and with orbital energy -8.0427
In total frozen-core per symmetry-class: 3 1 1 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 22
Number of t2 amplitudes : 529
Total number of amplitudes in ccsd : 551
Iter. 1: Coupled cluster MP2 energy : -460.1550957297461082
Iter. 1: Coupled cluster CC2 energy : -460.1550674178004670
Iter. 2: Coupled cluster CC2 energy : -460.1562219013902109
Iter. 3: Coupled cluster CC2 energy : -460.1564331829162029
Iter. 4: Coupled cluster CC2 energy : -460.1564218148013197
Iter. 5: Coupled cluster CC2 energy : -460.1564219198762657
Iter. 6: Coupled cluster CC2 energy : -460.1564218332136420
Iter. 7: Coupled cluster CC2 energy : -460.1564218485295896
Iter. 8: Coupled cluster CC2 energy : -460.1564218446173413
CC2 energy converged to within 0.10D-07 is -460.156421844617
Final 2-norm of the CC vector function: 8.40166194D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -459.9990463562
Total MP2 energy: -460.1550957297
Total CC2 energy: -460.1564218446
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 551
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no.431
Start vector guessed from diagonal
... selected element no.303
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3329678764 9.0605168134
2 0.6517576561 17.7352279908
3 0.7889723108 21.4690286813
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.823453968250362
@@ 1 2 -459.504664188556717
@@ 1 3 -459.367449533777972
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5256 %
Double Excitation Contribution : 2.4744 %
||T1||/||T2|| : 6.2780
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.977225 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | 0.038806 |
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.077540 |
| 1 1 1 1 | 6 1 2 2 | 14 9 | 100 | 0.049386 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | 0.033713 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | 0.033713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.197510
Printed all double excitations greater than 0.031461
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.8575 %
Double Excitation Contribution : 12.1425 %
||T1||/||T2|| : 2.6899
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.916134 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | -0.200920 |
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.130916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9470
Printed all single excitations greater than 0.187465
Printed all double excitations greater than 0.069692
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7717 %
Double Excitation Contribution : 7.2283 %
||T1||/||T2|| : 3.5825
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 10 | | -0.947196 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.085753 |
| 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | 0.209264 |
| 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.056588 |
| 1 1 1 1 | 6 1 2 2 | 14 9 | 100 | -0.059446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.192636
Printed all double excitations greater than 0.053771
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1080
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 10
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1269106341 3.4534140244
2 0.6050304619 16.4637163570
3 0.7203377416 19.6013870483
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.029511210531780
@@ 1 2 -459.551391382735744
@@ 1 3 -459.436084102990719
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6717 %
Double Excitation Contribution (+/-): 0.0806 % / 0.2478 %
||T1||/||T2|| : 17.4236
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.983886 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.014720 |
| 1 1 1 1 | 4 1 2 1 | 12 1 | (-) 67 | -0.012841 |
| 1 1 1 1 | 6 1 2 2 | 14 9 | (-) 100 | -0.016679 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.014585 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.014585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.199671
Printed all double excitations greater than 0.011460
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4941 %
Double Excitation Contribution (+/-): 0.1036 % / 1.4023 %
||T1||/||T2|| : 8.0874
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.942443 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.054469 |
| 1 1 2 2 | 5 1 1 1 | 11 7 | (-) 315 | -0.030051 |
| 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | 0.030051 |
| 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | -0.030051 |
| 1 1 3 3 | 5 1 1 1 | 12 8 | (-) 447 | 0.030051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9459
Printed all single excitations greater than 0.198488
Printed all double excitations greater than 0.024543
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4004 %
Double Excitation Contribution (+/-): 0.1286 % / 0.4709 %
||T1||/||T2|| : 12.8758
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 10 | | 0.979636 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 10 1 | (+) 46 | -0.015531 |
| 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | 0.018295 |
| 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | 0.037636 |
| 2 1 2 1 | 1 2 1 2 | 17 10 | (-) 146 | 0.016023 |
| 3 1 3 1 | 1 2 1 2 | 20 10 | (-) 200 | 0.016023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.199400
Printed all double excitations greater than 0.015486
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 465
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no.156
Start vector guessed from diagonal
... selected element no. 8
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1366675965 3.7189144783
2 0.6843833158 18.6230173537
3 0.8240069742 22.4223703665
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.019754248086599
@@ 2 2 -459.472038528796418
@@ 2 3 -459.332414870422269
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8595 %
Double Excitation Contribution : 5.1405 %
||T1||/||T2|| : 4.2957
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.968900 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.172724 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | -0.049683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.194792
Printed all double excitations greater than 0.045345
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.6230 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7169 %
Double Excitation Contribution : 8.2831 %
||T1||/||T2|| : 3.3276
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.950773 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.062142 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | -0.062051 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | -0.226949 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | -0.075335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.191538
Printed all double excitations greater than 0.057561
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.4224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1819 %
Double Excitation Contribution : 2.8181 %
||T1||/||T2|| : 5.8724
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 9 | | -0.979492 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.069873 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | -0.053307 |
| 1 1 2 1 | 6 4 1 2 | 12 12 | 177 | 0.035743 |
| 1 1 2 1 | 7 5 1 2 | 13 13 | 193 | -0.033659 |
| 1 1 2 1 | 7 7 1 2 | 13 15 | 223 | 0.035126 |
| 1 3 2 3 | 5 2 1 1 | 11 21 | 311 | -0.035126 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.197162
Printed all double excitations greater than 0.033574
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 915
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no.606
Start vector guessed from diagonal
... selected element no. 8
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1177528433 3.2042178614
2 0.6805567214 18.5188904234
3 0.7837008709 21.3255855037
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.038669001295659
@@ 2 2 -459.475865123189806
@@ 2 3 -459.372720973720675
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2042 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8479 %
Double Excitation Contribution (+/-): 0.1593 % / 0.9927 %
||T1||/||T2|| : 9.2629
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.987151 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.071807 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | 0.024092 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | -0.022186 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.198845
Printed all double excitations greater than 0.021467
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1983 %
Double Excitation Contribution (+/-): 0.8613 % / 1.9404 %
||T1||/||T2|| : 5.8901
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.966925 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 7 3 1 2 | 13 11 | (+) 163 | -0.081671 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | 0.111887 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | 0.035246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.197178
Printed all double excitations greater than 0.033476
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.3256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0530 %
Double Excitation Contribution (+/-): 0.2241 % / 0.7229 %
||T1||/||T2|| : 10.2272
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 9 | | -0.968907 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.046553 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | (+) 163 | -0.029267 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | 0.030806 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.199051
Printed all double excitations greater than 0.019463
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 465
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no.178
Start vector guessed from diagonal
... selected element no. 9
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1366675965 3.7189144783
2 0.6843833158 18.6230173537
3 0.8240069742 22.4223703665
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.019754248086599
@@ 3 2 -459.472038528796418
@@ 3 3 -459.332414870422269
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8595 %
Double Excitation Contribution : 5.1405 %
||T1||/||T2|| : 4.2957
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.968900 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.172724 |
| 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | -0.049683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.194792
Printed all double excitations greater than 0.045345
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.6230 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7169 %
Double Excitation Contribution : 8.2831 %
||T1||/||T2|| : 3.3276
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.950773 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | -0.226949 |
| 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | -0.075335 |
| 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | 0.062142 |
| 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | -0.062051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.191538
Printed all double excitations greater than 0.057561
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.4224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1819 %
Double Excitation Contribution : 2.8181 %
||T1||/||T2|| : 5.8724
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 10 | | -0.979492 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | -0.053307 |
| 3 1 1 1 | 1 6 2 2 | 4 14 | 199 | 0.035743 |
| 1 1 3 1 | 8 1 1 2 | 15 9 | 135 | -0.035126 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.069873 |
| 1 1 3 1 | 1 7 1 2 | 8 15 | 218 | -0.033659 |
| 3 2 1 2 | 2 1 2 1 | 5 17 | 245 | -0.035126 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.197162
Printed all double excitations greater than 0.033574
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 915
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no.628
Start vector guessed from diagonal
... selected element no. 9
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1177528433 3.2042178614
2 0.6805567214 18.5188904234
3 0.7837008709 21.3255855037
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.038669001295659
@@ 3 2 -459.475865123189806
@@ 3 3 -459.372720973720675
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2042 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8479 %
Double Excitation Contribution (+/-): 0.1593 % / 0.9927 %
||T1||/||T2|| : 9.2629
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.987151 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.071807 |
| 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | 0.024092 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | -0.022186 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.198845
Printed all double excitations greater than 0.021467
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1983 %
Double Excitation Contribution (+/-): 0.8613 % / 1.9404 %
||T1||/||T2|| : 5.8901
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.966925 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | -0.081671 |
| 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | 0.111887 |
| 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | 0.035246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.197178
Printed all double excitations greater than 0.033476
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.3256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0530 %
Double Excitation Contribution (+/-): 0.2241 % / 0.7229 %
||T1||/||T2|| : 10.2272
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 10 | | -0.968907 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | -0.029267 |
| 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | 0.030806 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.046553 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.199051
Printed all double excitations greater than 0.019463
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 409
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.120
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8486497774 23.0929351521
2 0.8492246149 23.1085772753
3 0.9169484535 24.9514366684
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.307772067234680
@@ 4 2 -459.307197229764824
@@ 4 3 -459.239473391136187
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.0929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4245 %
Double Excitation Contribution : 1.5755 %
||T1||/||T2|| : 7.9039
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.701487 |
| 3 2 | 1 1 | 3 | | 0.701487 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.031706 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.031706 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.031706 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | -0.031706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.198418
Printed all double excitations greater than 0.025104
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.1086 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5038 %
Double Excitation Contribution : 2.4962 %
||T1||/||T2|| : 6.2498
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.698218 |
| 3 2 | 1 1 | 3 | | 0.698218 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | -0.098110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.197488
Printed all double excitations greater than 0.031599
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.9514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.2889 %
Double Excitation Contribution : 96.7111 %
||T1||/||T2|| : 0.1844
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.068772 |
| 2 3 | 2 1 | 7 | | -0.108085 |
| 3 2 | 1 1 | 3 | | 0.068772 |
| 3 2 | 2 1 | 4 | | -0.108085 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.983157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9997
Printed all single excitations greater than 0.036271
Printed all double excitations greater than 0.196684
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 810
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.521
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8105838780 22.0571093391
2 0.8513635174 23.1667797750
3 0.9169104759 24.9504032455
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.345837966600016
@@ 4 2 -459.305058327192285
@@ 4 3 -459.239511368729211
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.0571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5950 %
Double Excitation Contribution (+/-): 0.1000 % / 0.3050 %
||T1||/||T2|| : 15.6820
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.704336 |
| 3 2 | 1 1 | 3 | | 0.704336 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.014759 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.014759 |
| 1 1 3 2 | 2 6 1 1 | 9 12 | (+) 174 | -0.013795 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9964
Printed all single excitations greater than 0.199595
Printed all double excitations greater than 0.012728
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.1668 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2819 %
Double Excitation Contribution (+/-): 0.0930 % / 0.6251 %
||T1||/||T2|| : 11.7579
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.704558 |
| 3 2 | 1 1 | 3 | | 0.704558 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.050974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9977
Printed all single excitations greater than 0.199281
Printed all double excitations greater than 0.016949
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.9504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.6593 %
Double Excitation Contribution (+/-): 0.0127 % / 87.3280 %
||T1||/||T2|| : 0.3807
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.134574 |
| 2 3 | 2 1 | 7 | | 0.212310 |
| 3 2 | 1 1 | 3 | | 0.134574 |
| 3 2 | 2 1 | 4 | | -0.212310 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.934255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9996
Printed all single excitations greater than 0.071160
Printed all double excitations greater than 0.186912
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 22
Number of t2 amplitudes : 529
Total number of amplitudes in ccsd : 551
Iter. 1: Coupled cluster RSTAR energy : -460.1564218446173413
Iter. 1: Coupled cluster CCSD energy : -460.1704464281878018
Iter. 2: Coupled cluster CCSD energy : -460.1765138530704462
Iter. 3: Coupled cluster CCSD energy : -460.1770696652833408
Iter. 4: Coupled cluster CCSD energy : -460.1770514355318937
Iter. 5: Coupled cluster CCSD energy : -460.1770298181538692
Iter. 6: Coupled cluster CCSD energy : -460.1770381271231258
Iter. 7: Coupled cluster CCSD energy : -460.1770368813177470
Iter. 8: Coupled cluster CCSD energy : -460.1770369577276369
Iter. 9: Coupled cluster CCSD energy : -460.1770369930052880
Iter. 10: Coupled cluster CCSD energy : -460.1770370158403125
Iter. 11: Coupled cluster CCSD energy : -460.1770370191876509
CCSD energy converged to within 0.10D-07 is -460.177037019188
Final 2-norm of the CC vector function: 3.22248588D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -459.9990463562
Total RSTAR energy: -460.1564218446
Total CCSD energy: -460.1770370192
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 551
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3316118890 9.0236185211
2 0.5300307441 14.4228702199
3 0.6086101505 16.5611246390
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.845425130152478
@@ 1 2 -459.647006275121896
@@ 1 3 -459.568426868698964
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0236 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9742 %
Double Excitation Contribution : 7.0258 %
||T1||/||T2|| : 3.6378
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.951661 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.201539 |
| 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | -0.058293 |
| 1 1 1 1 | 6 1 2 2 | 14 9 | 100 | 0.062482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.192846
Printed all double excitations greater than 0.053012
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 42.8102 %
Double Excitation Contribution : 57.1898 %
||T1||/||T2|| : 0.8652
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.579558 |
| 1 1 | 1 2 | 9 | | 0.214200 |
| 1 1 | 6 2 | 14 | | 0.151745 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.577066 |
| 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | 0.151633 |
| 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.241427 |
| 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.241427 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9367
Printed all single excitations greater than 0.130859
Printed all double excitations greater than 0.151248
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.3527 %
Double Excitation Contribution : 71.6473 %
||T1||/||T2|| : 0.6291
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.447680 |
| 1 1 | 1 2 | 9 | | -0.152762 |
| 1 1 | 2 2 | 10 | | 0.167190 |
| 1 1 | 6 2 | 14 | | -0.107409 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | -0.263568 |
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.513120 |
| 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.357791 |
| 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.357791 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9231
Printed all single excitations greater than 0.106495
Printed all double excitations greater than 0.169289
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1080
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1322872417 3.5997189606
2 0.5685761417 15.4717438442
3 0.7200171173 19.5926624161
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.044749777466336
@@ 1 2 -459.608460877494451
@@ 1 3 -459.457019901907074
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5997 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5626 %
Double Excitation Contribution (+/-): 0.0825 % / 0.3549 %
||T1||/||T2|| : 15.0871
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.983301 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.016486 |
| 1 1 1 1 | 4 1 2 1 | 12 1 | (-) 67 | -0.015902 |
| 1 1 1 1 | 6 1 2 1 | 14 1 | (-) 92 | 0.014519 |
| 1 1 1 1 | 6 1 2 2 | 14 9 | (-) 100 | -0.015570 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.018153 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.018153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.199562
Printed all double excitations greater than 0.013227
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1391 %
Double Excitation Contribution (+/-): 0.1008 % / 4.7601 %
||T1||/||T2|| : 4.4241
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.938983 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.127682 |
| 1 2 2 1 | 1 2 1 2 | 7 5 | (-) 279 | -0.054518 |
| 1 1 2 2 | 5 1 1 1 | 11 7 | (-) 315 | -0.051787 |
| 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | 0.051787 |
| 1 3 3 1 | 1 2 1 2 | 8 5 | (-) 406 | -0.054518 |
| 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | -0.051787 |
| 1 1 3 3 | 5 1 1 1 | 12 8 | (-) 447 | 0.051787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.195079
Printed all double excitations greater than 0.044095
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5249 %
Double Excitation Contribution (+/-): 0.1154 % / 1.3597 %
||T1||/||T2|| : 8.1727
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 10 | | 0.973740 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | 0.086672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.198519
Printed all double excitations greater than 0.024290
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 465
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1247232929 3.3938934420
2 0.5394785566 14.6799582764
3 0.6907436311 18.7960903366
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.052313726327100
@@ 2 2 -459.637558462598179
@@ 2 3 -459.486293388081378
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3939 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.5909 %
Double Excitation Contribution : 13.4091 %
||T1||/||T2|| : 2.5412
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.924930 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.320360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.186109
Printed all double excitations greater than 0.073237
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.4905 %
Double Excitation Contribution : 87.5095 %
||T1||/||T2|| : 0.3778
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.309963 |
| 1 2 | 2 1 | 8 | | -0.108524 |
| 1 2 | 6 1 | 12 | | 0.120141 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.896285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.070684
Printed all double excitations greater than 0.187093
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.7961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.4737 %
Double Excitation Contribution : 14.5263 %
||T1||/||T2|| : 2.4257
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.917701 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.201183 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | -0.128367 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | -0.222591 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | -0.092752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.184904
Printed all double excitations greater than 0.076227
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 915
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1117437839 3.0407030370
2 0.4870818657 13.2541717902
3 0.6869594928 18.6931186943
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.065293235278830
@@ 2 2 -459.689955153451876
@@ 2 3 -459.490077526423420
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0407 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0577 %
Double Excitation Contribution (+/-): 0.0984 % / 2.8439 %
||T1||/||T2|| : 5.7435
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.977700 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.145271 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | 0.036685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.197036
Printed all double excitations greater than 0.034306
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2542 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.2385 %
Double Excitation Contribution (+/-): 1.3698 % / 70.3917 %
||T1||/||T2|| : 0.6273
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.449814 |
| 1 2 | 2 1 | 8 | | -0.142932 |
| 1 2 | 6 1 | 12 | | 0.225959 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.805235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.106280
Printed all double excitations greater than 0.169424
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.6931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3692 %
Double Excitation Contribution (+/-): 0.2596 % / 3.3712 %
||T1||/||T2|| : 5.1519
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.956274 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.085864 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | 0.124433 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | 0.041319 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.196336
Printed all double excitations greater than 0.038109
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 465
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1247232929 3.3938934420
2 0.5394785566 14.6799582764
3 0.6907436311 18.7960903366
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.052313726327100
@@ 3 2 -459.637558462598179
@@ 3 3 -459.486293388081378
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3939 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.5909 %
Double Excitation Contribution : 13.4091 %
||T1||/||T2|| : 2.5412
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.924930 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.320360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.186109
Printed all double excitations greater than 0.073237
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.4905 %
Double Excitation Contribution : 87.5095 %
||T1||/||T2|| : 0.3778
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.309963 |
| 1 3 | 2 1 | 9 | | -0.108524 |
| 1 3 | 6 1 | 13 | | 0.120141 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.896285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.070684
Printed all double excitations greater than 0.187093
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.7961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.4737 %
Double Excitation Contribution : 14.5263 %
||T1||/||T2|| : 2.4257
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.917701 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | -0.222591 |
| 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | -0.092752 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.201183 |
| 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | -0.128367 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.184904
Printed all double excitations greater than 0.076227
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 915
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1117437839 3.0407030370
2 0.4870818657 13.2541717902
3 0.6869594928 18.6931186943
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.065293235278830
@@ 3 2 -459.689955153451876
@@ 3 3 -459.490077526423420
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0407 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0577 %
Double Excitation Contribution (+/-): 0.0984 % / 2.8439 %
||T1||/||T2|| : 5.7435
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.977700 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.145271 |
| 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | 0.036685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.197036
Printed all double excitations greater than 0.034306
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2542 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.2385 %
Double Excitation Contribution (+/-): 1.3698 % / 70.3917 %
||T1||/||T2|| : 0.6273
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.449814 |
| 1 3 | 2 1 | 9 | | -0.142932 |
| 1 3 | 6 1 | 13 | | 0.225959 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.805235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.106280
Printed all double excitations greater than 0.169424
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.6931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3692 %
Double Excitation Contribution (+/-): 0.2596 % / 3.3712 %
||T1||/||T2|| : 5.1519
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.956274 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | 0.124433 |
| 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | 0.041319 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.085864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.196336
Printed all double excitations greater than 0.038109
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 409
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5812522199 15.8166774787
2 0.8402513612 22.8644026214
3 0.8433631740 22.9490793574
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.595784799284161
@@ 4 2 -459.336785658030522
@@ 4 3 -459.333673845145370
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8167 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2250 %
Double Excitation Contribution : 99.7750 %
||T1||/||T2|| : 0.0475
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.026432 |
| 2 3 | 2 1 | 7 | | -0.020573 |
| 3 2 | 1 1 | 3 | | -0.026432 |
| 3 2 | 2 1 | 4 | | -0.020573 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.960092 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.009487
Printed all double excitations greater than 0.199775
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5151 %
Double Excitation Contribution : 3.4849 %
||T1||/||T2|| : 5.2626
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.694655 |
| 3 2 | 1 1 | 3 | | 0.694655 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.040124 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.040124 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.040124 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | -0.040124 |
| 3 1 2 1 | 3 7 1 1 | 5 7 | 278 | -0.040193 |
| 2 1 3 1 | 2 7 1 2 | 7 15 | 344 | 0.040193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.196484
Printed all double excitations greater than 0.037336
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5006 %
Double Excitation Contribution : 3.4994 %
||T1||/||T2|| : 5.2513
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.694589 |
| 3 2 | 1 1 | 3 | | 0.694589 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 1 1 1 2 | 7 4 | 52 | -0.040667 |
| 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.038396 |
| 3 1 1 2 | 1 2 2 1 | 4 8 | 109 | -0.040667 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | 0.038396 |
| 3 1 2 1 | 3 7 1 1 | 5 7 | 278 | -0.042230 |
| 2 1 3 1 | 2 7 1 2 | 7 15 | 344 | -0.042230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.196469
Printed all double excitations greater than 0.037413
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 810
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5253794805 14.2963028997
2 0.8048783439 21.9018538582
3 0.8428721869 22.9357189187
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.651657538693826
@@ 4 2 -459.372158675285732
@@ 4 3 -459.334164832247779
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6920 %
Double Excitation Contribution (+/-): 0.2130 % / 99.0950 %
||T1||/||T2|| : 0.0835
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.046673 |
| 2 3 | 2 1 | 7 | | 0.035790 |
| 3 2 | 1 1 | 3 | | -0.046673 |
| 3 2 | 2 1 | 4 | | -0.035790 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.956389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.016637
Printed all double excitations greater than 0.199307
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1783 %
Double Excitation Contribution (+/-): 0.0983 % / 0.7234 %
||T1||/||T2|| : 10.9865
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.703021 |
| 3 2 | 1 1 | 3 | | 0.703021 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 1 1 1 2 | 7 4 | (-) 52 | 0.022969 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.019305 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.019305 |
| 3 1 1 2 | 1 2 2 1 | 4 8 | (-) 109 | -0.022969 |
| 3 1 2 1 | 3 7 1 1 | 5 7 | (-) 278 | 0.019828 |
| 2 1 3 1 | 2 7 1 2 | 7 15 | (-) 344 | 0.019828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.199177
Printed all double excitations greater than 0.018129
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9251 %
Double Excitation Contribution (+/-): 0.1187 % / 0.9562 %
||T1||/||T2|| : 9.5934
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.703280 |
| 3 2 | 1 1 | 3 | | 0.703280 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 1 1 1 2 | 7 4 | (-) 52 | 0.022760 |
| 3 1 1 2 | 1 2 2 1 | 4 8 | (-) 109 | 0.022760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.198922
Printed all double excitations greater than 0.020735
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 22
Number of t2 amplitudes : 529
Total number of amplitudes in ccsd : 551
Iter. 1: Coupled cluster RSTAR energy : -460.1770370191876509
Iter. 1: Coupled cluster CC3 energy : -460.1803472971076872
Iter. 2: Coupled cluster CC3 energy : -460.1807843992934295
Iter. 3: Coupled cluster CC3 energy : -460.1810992024073812
Iter. 4: Coupled cluster CC3 energy : -460.1811280400865485
Iter. 5: Coupled cluster CC3 energy : -460.1811282027614993
Iter. 6: Coupled cluster CC3 energy : -460.1811269435883105
Iter. 7: Coupled cluster CC3 energy : -460.1811266147901733
Iter. 8: Coupled cluster CC3 energy : -460.1811265426446766
Iter. 9: Coupled cluster CC3 energy : -460.1811265451018471
CC3 energy converged to within 0.10D-07 is -460.181126545102
Final 2-norm of the CC vector function: 5.16776895D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -459.9990463562
Total RSTAR energy: -460.1770370192
Total CC3 energy: -460.1811265451
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 551
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.608610
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3253842619 8.8541561663
2 0.4861490215 13.2287878079
3 0.5645190165 15.3613438527
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.855742283205700
@@ 1 2 -459.694977523581144
@@ 1 3 -459.616607528568295
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8542 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5870 %
Double Excitation Contribution : 8.4130 %
||T1||/||T2|| : 3.2994
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.945045 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.229825 |
| 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | -0.065205 |
| 1 1 1 1 | 6 1 2 2 | 14 9 | 100 | 0.059459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.191402
Printed all double excitations greater than 0.058010
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.6800 %
Double Excitation Contribution : 72.3200 %
||T1||/||T2|| : 0.6187
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.432918 |
| 1 1 | 1 2 | 9 | | 0.236690 |
| 1 1 | 6 2 | 14 | | 0.126074 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.549108 |
| 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.394535 |
| 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.394535 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9339
Printed all single excitations greater than 0.105224
Printed all double excitations greater than 0.170082
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.9814 %
Double Excitation Contribution : 88.0186 %
||T1||/||T2|| : 0.3689
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | -0.275526 |
| 1 1 | 2 2 | 10 | | 0.137350 |
| 1 1 | 6 2 | 14 | | -0.136397 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.592401 |
| 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.453767 |
| 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.453767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9360
Printed all single excitations greater than 0.069228
Printed all double excitations greater than 0.187636
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= 0.564519
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.325575 8.859358
2 0.487277 13.259491
3 0.565529 15.388835
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= 0.565529
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.325571 8.859246
2 0.487257 13.258940
3 0.565509 15.388281
Converged root to diff. 0.000020 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.615617613404083
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6114 %
Double Excitation Contribution : 8.3886 %
||T1||/||T2|| : 3.3047
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.945162 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.229353 |
| 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | -0.065098 |
| 1 1 1 1 | 6 1 2 2 | 14 9 | 100 | 0.059544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.191428
Printed all double excitations greater than 0.057926
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.0006 %
Double Excitation Contribution : 71.9994 %
||T1||/||T2|| : 0.6236
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.435930 |
| 1 1 | 1 2 | 9 | | 0.237133 |
| 1 1 | 6 2 | 14 | | 0.126885 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.551165 |
| 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.390826 |
| 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.390826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9336
Printed all single excitations greater than 0.105831
Printed all double excitations greater than 0.169705
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.8136 %
Double Excitation Contribution : 88.1864 %
||T1||/||T2|| : 0.3660
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | -0.273182 |
| 1 1 | 2 2 | 10 | | 0.137767 |
| 1 1 | 6 2 | 14 | | -0.135867 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.590132 |
| 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.455576 |
| 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.455576 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9356
Printed all single excitations greater than 0.068742
Printed all double excitations greater than 0.187815
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= 0.487257
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.325890 8.867916
2 0.489123 13.309724
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= 0.489123
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.325883 8.867728
2 0.489090 13.308814
Converged root to diff. 0.000033 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.692036632531710
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6503 %
Double Excitation Contribution : 8.3497 %
||T1||/||T2|| : 3.3131
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.945345 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.228634 |
| 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | -0.064910 |
| 1 1 1 1 | 6 1 2 2 | 14 9 | 100 | 0.059701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.191468
Printed all double excitations greater than 0.057792
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3088 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.5366 %
Double Excitation Contribution : 71.4634 %
||T1||/||T2|| : 0.6319
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.440980 |
| 1 1 | 1 2 | 9 | | 0.237764 |
| 1 1 | 6 2 | 14 | | 0.128220 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.554458 |
| 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.384644 |
| 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.384644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9331
Printed all single excitations greater than 0.106839
Printed all double excitations greater than 0.169072
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.325883
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.326493 8.884330
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.326493
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.326491 8.884278
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.854635314189125
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7318 %
Double Excitation Contribution : 8.2682 %
||T1||/||T2|| : 3.3308
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.945725 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.227024 |
| 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | -0.064506 |
| 1 1 1 1 | 6 1 2 2 | 14 9 | 100 | 0.059986 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.191553
Printed all double excitations greater than 0.057509
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1080
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.720017
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1337845940 3.6404639882
2 0.5614978259 15.2791330726
3 0.7185548332 19.5528716430
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.047341951120075
@@ 1 2 -459.619628719240836
@@ 1 3 -459.462571711870567
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5347 %
Double Excitation Contribution (+/-): 0.0850 % / 0.3803 %
||T1||/||T2|| : 14.6262
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.983405 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.018327 |
| 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | 0.013938 |
| 1 1 1 1 | 4 1 2 1 | 12 1 | (-) 67 | -0.016649 |
| 1 1 1 1 | 6 1 2 1 | 14 1 | (-) 92 | 0.014982 |
| 1 1 1 1 | 6 1 2 2 | 14 9 | (-) 100 | -0.015840 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.018656 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.018656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.199534
Printed all double excitations greater than 0.013642
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0015 %
Double Excitation Contribution (+/-): 0.1222 % / 5.8763 %
||T1||/||T2|| : 3.9586
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.933894 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.150285 |
| 1 2 2 1 | 1 2 1 2 | 7 5 | (-) 279 | -0.055523 |
| 1 1 2 2 | 5 1 1 1 | 11 7 | (-) 315 | -0.057463 |
| 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | 0.057463 |
| 1 3 3 1 | 1 2 1 2 | 8 5 | (-) 406 | -0.055523 |
| 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | -0.057463 |
| 1 1 3 3 | 5 1 1 1 | 12 8 | (-) 447 | 0.057463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9561
Printed all single excitations greater than 0.193909
Printed all double excitations greater than 0.048984
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2734 %
Double Excitation Contribution (+/-): 0.1279 % / 1.5987 %
||T1||/||T2|| : 7.5444
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 10 | | 0.972050 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | 0.096653 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.198266
Printed all double excitations greater than 0.026280
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= 0.718555
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.133785 3.640471
2 0.561498 15.279148
3 0.718556 19.552904
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.462570534774784
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5347 %
Double Excitation Contribution (+/-): 0.0850 % / 0.3803 %
||T1||/||T2|| : 14.6262
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.983405 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.018327 |
| 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | 0.013938 |
| 1 1 1 1 | 4 1 2 1 | 12 1 | (-) 67 | -0.016649 |
| 1 1 1 1 | 6 1 2 1 | 14 1 | (-) 92 | 0.014982 |
| 1 1 1 1 | 6 1 2 2 | 14 9 | (-) 100 | -0.015840 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.018656 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.018656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.199534
Printed all double excitations greater than 0.013642
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0015 %
Double Excitation Contribution (+/-): 0.1222 % / 5.8763 %
||T1||/||T2|| : 3.9586
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.933894 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.150285 |
| 1 2 2 1 | 1 2 1 2 | 7 5 | (-) 279 | -0.055523 |
| 1 1 2 2 | 5 1 1 1 | 11 7 | (-) 315 | -0.057463 |
| 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | 0.057463 |
| 1 3 3 1 | 1 2 1 2 | 8 5 | (-) 406 | -0.055523 |
| 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | -0.057463 |
| 1 1 3 3 | 5 1 1 1 | 12 8 | (-) 447 | 0.057463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9561
Printed all single excitations greater than 0.193909
Printed all double excitations greater than 0.048984
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2734 %
Double Excitation Contribution (+/-): 0.1279 % / 1.5987 %
||T1||/||T2|| : 7.5444
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 10 | | 0.972050 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | 0.096652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.198266
Printed all double excitations greater than 0.026280
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= 0.561498
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.133850 3.642248
2 0.562212 15.298564
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= 0.562212
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.133850 3.642245
2 0.562212 15.298558
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.618914867182866
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5365 %
Double Excitation Contribution (+/-): 0.0847 % / 0.3788 %
||T1||/||T2|| : 14.6540
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.983400 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.018181 |
| 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | 0.013892 |
| 1 1 1 1 | 4 1 2 1 | 12 1 | (-) 67 | -0.016617 |
| 1 1 1 1 | 6 1 2 1 | 14 1 | (-) 92 | 0.014968 |
| 1 1 1 1 | 6 1 2 2 | 14 9 | (-) 100 | -0.015821 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.018633 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.018633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.199536
Printed all double excitations greater than 0.013617
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0936 %
Double Excitation Contribution (+/-): 0.1205 % / 5.7860 %
||T1||/||T2|| : 3.9913
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.934290 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.148394 |
| 1 2 2 1 | 1 2 1 2 | 7 5 | (-) 279 | -0.055505 |
| 1 1 2 2 | 5 1 1 1 | 11 7 | (-) 315 | -0.057082 |
| 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | 0.057082 |
| 1 3 3 1 | 1 2 1 2 | 8 5 | (-) 406 | -0.055505 |
| 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | -0.057082 |
| 1 1 3 3 | 5 1 1 1 | 12 8 | (-) 447 | 0.057082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9561
Printed all single excitations greater than 0.194004
Printed all double excitations greater than 0.048606
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.133850
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.134011 3.646624
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.134011
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.134011 3.646623
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 -460.047115595220816
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5405 %
Double Excitation Contribution (+/-): 0.0843 % / 0.3752 %
||T1||/||T2|| : 14.7190
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.983382 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.017882 |
| 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | 0.013788 |
| 1 1 1 1 | 4 1 2 1 | 12 1 | (-) 67 | -0.016514 |
| 1 1 1 1 | 6 1 2 1 | 14 1 | (-) 92 | 0.014910 |
| 1 1 1 1 | 6 1 2 2 | 14 9 | (-) 100 | -0.015769 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.018577 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.018577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.199540
Printed all double excitations greater than 0.013557
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 465
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.690744
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1159278002 3.1545559112
2 0.4888863385 13.3032739920
3 0.6807483283 18.5241043106
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.065198744926761
@@ 2 2 -459.692240206599251
@@ 2 3 -459.500378216841113
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.9926 %
Double Excitation Contribution : 17.0074 %
||T1||/||T2|| : 2.2090
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.905058 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.369660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.182201
Printed all double excitations greater than 0.082480
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.9598 %
Double Excitation Contribution : 86.0402 %
||T1||/||T2|| : 0.4028
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.347464 |
| 1 2 | 6 1 | 12 | | 0.106425 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.893895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.074726
Printed all double excitations greater than 0.185516
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5241 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.8384 %
Double Excitation Contribution : 16.1616 %
||T1||/||T2|| : 2.2776
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.909832 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.146063 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | -0.128340 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | -0.289002 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | -0.097997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.183127
Printed all double excitations greater than 0.080403
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= 0.680748
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.115976 3.155871
2 0.489123 13.309702
3 0.680795 18.525369
Converged root to diff. -0.000046 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.500331741543732
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.0119 %
Double Excitation Contribution : 16.9881 %
||T1||/||T2|| : 2.2105
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.905166 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.369408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.182222
Printed all double excitations greater than 0.082433
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.9523 %
Double Excitation Contribution : 86.0477 %
||T1||/||T2|| : 0.4027
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.347307 |
| 1 2 | 6 1 | 12 | | 0.106481 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.893906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.074705
Printed all double excitations greater than 0.185524
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.8549 %
Double Excitation Contribution : 16.1451 %
||T1||/||T2|| : 2.2790
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.909930 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.146303 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | -0.128416 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | -0.288571 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | -0.097982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.183145
Printed all double excitations greater than 0.080362
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= 0.489123
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.116841 3.179395
2 0.493257 13.422204
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= 0.493257
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.116824 3.178933
2 0.493174 13.419952
Converged root to diff. 0.000083 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.687952386046675
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.3372 %
Double Excitation Contribution : 16.6628 %
||T1||/||T2|| : 2.2364
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.906988 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.365143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.182578
Printed all double excitations greater than 0.081640
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4200 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.8253 %
Double Excitation Contribution : 86.1747 %
||T1||/||T2|| : 0.4005
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.344606 |
| 1 2 | 2 1 | 8 | | -0.075607 |
| 1 2 | 6 1 | 12 | | 0.107523 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.894025 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.074365
Printed all double excitations greater than 0.185661
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.116824
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118228 3.217155
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.118228
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118224 3.217028
Converged root to diff. 0.000005 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -460.062902938477180
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2170 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.8332 %
Double Excitation Contribution : 16.1668 %
||T1||/||T2|| : 2.2772
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.909753 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.358575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.183121
Printed all double excitations greater than 0.080416
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 915
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.686959
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1053843542 2.8676541514
2 0.4346905193 11.8285307332
3 0.6780347630 18.4502644438
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.075742190918220
@@ 2 2 -459.746436025798232
@@ 2 3 -459.503091782098238
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1684 %
Double Excitation Contribution (+/-): 0.1030 % / 3.7287 %
||T1||/||T2|| : 5.0098
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.972778 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.171379 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | 0.039435 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.196131
Printed all double excitations greater than 0.039149
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.6260 %
Double Excitation Contribution (+/-): 1.2148 % / 67.1592 %
||T1||/||T2|| : 0.6801
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.508715 |
| 1 2 | 6 1 | 12 | | 0.199669 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.791576 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.112474
Printed all double excitations greater than 0.165377
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.4503 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1386 %
Double Excitation Contribution (+/-): 0.6544 % / 4.2070 %
||T1||/||T2|| : 4.4238
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.954652 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.068926 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | (+) 163 | -0.071084 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | 0.160666 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | 0.045169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.195078
Printed all double excitations greater than 0.044097
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= 0.678035
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.105412 2.868399
2 0.434912 11.834567
3 0.678071 18.451261
Converged root to diff. -0.000037 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.503055146664622
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1728 %
Double Excitation Contribution (+/-): 0.1030 % / 3.7243 %
||T1||/||T2|| : 5.0128
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.972803 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.171250 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | 0.039435 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.196135
Printed all double excitations greater than 0.039127
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.6110 %
Double Excitation Contribution (+/-): 1.2157 % / 67.1732 %
||T1||/||T2|| : 0.6799
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.508497 |
| 1 2 | 6 1 | 12 | | 0.199767 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.791634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.112447
Printed all double excitations greater than 0.165395
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.4513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1469 %
Double Excitation Contribution (+/-): 0.6516 % / 4.2015 %
||T1||/||T2|| : 4.4278
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.954712 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.068996 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | (+) 163 | -0.070904 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | 0.160483 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | 0.045131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.195087
Printed all double excitations greater than 0.044060
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= 0.434912
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.106238 2.890880
2 0.440280 11.980636
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= 0.440280
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.106225 2.890520
2 0.440172 11.977698
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= 0.440172
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.106225 2.890526
2 0.440174 11.977753
Converged root to diff. -0.000002 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.740952200050685
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2803 %
Double Excitation Contribution (+/-): 0.1021 % / 3.6176 %
||T1||/||T2|| : 5.0876
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.973406 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.168265 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | 0.039205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.196245
Printed all double excitations greater than 0.038573
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.2813 %
Double Excitation Contribution (+/-): 1.2346 % / 67.4840 %
||T1||/||T2|| : 0.6747
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.503499 |
| 1 2 | 6 1 | 12 | | 0.202255 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.792801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.111859
Printed all double excitations greater than 0.165793
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.106225
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.107165 2.916117
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.107165
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.107165 2.916096
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -460.073961980629861
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9161 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3919 %
Double Excitation Contribution (+/-): 0.1014 % / 3.5068 %
||T1||/||T2|| : 5.1687
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.974029 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.165116 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | 0.038964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.196359
Printed all double excitations greater than 0.037990
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 465
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.690744
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1159278002 3.1545559112
2 0.4888863385 13.3032739920
3 0.6807483283 18.5241043106
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.065198744926761
@@ 3 2 -459.692240206599251
@@ 3 3 -459.500378216841113
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.9926 %
Double Excitation Contribution : 17.0074 %
||T1||/||T2|| : 2.2090
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.905058 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.369660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.182201
Printed all double excitations greater than 0.082480
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.9598 %
Double Excitation Contribution : 86.0402 %
||T1||/||T2|| : 0.4028
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.347464 |
| 1 3 | 6 1 | 13 | | 0.106425 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.893895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.074726
Printed all double excitations greater than 0.185516
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5241 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.8384 %
Double Excitation Contribution : 16.1616 %
||T1||/||T2|| : 2.2776
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.909832 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | -0.289002 |
| 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | -0.097997 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.146063 |
| 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | -0.128340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.183127
Printed all double excitations greater than 0.080403
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= 0.680748
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.115976 3.155871
2 0.489123 13.309702
3 0.680795 18.525369
Converged root to diff. -0.000046 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.500331741543732
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.0119 %
Double Excitation Contribution : 16.9881 %
||T1||/||T2|| : 2.2105
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.905166 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.369408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.182222
Printed all double excitations greater than 0.082433
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.9523 %
Double Excitation Contribution : 86.0477 %
||T1||/||T2|| : 0.4027
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.347307 |
| 1 3 | 6 1 | 13 | | 0.106481 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.893906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.074705
Printed all double excitations greater than 0.185524
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.8549 %
Double Excitation Contribution : 16.1451 %
||T1||/||T2|| : 2.2790
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.909930 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | -0.288571 |
| 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | -0.097982 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.146303 |
| 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | -0.128416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.183145
Printed all double excitations greater than 0.080362
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= 0.489123
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.116841 3.179395
2 0.493257 13.422204
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= 0.493257
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.116824 3.178933
2 0.493174 13.419952
Converged root to diff. 0.000083 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.687952386046675
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.3372 %
Double Excitation Contribution : 16.6628 %
||T1||/||T2|| : 2.2364
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.906988 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.365143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.182578
Printed all double excitations greater than 0.081640
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4200 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.8253 %
Double Excitation Contribution : 86.1747 %
||T1||/||T2|| : 0.4005
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.344606 |
| 1 3 | 2 1 | 9 | | -0.075607 |
| 1 3 | 6 1 | 13 | | 0.107523 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.894025 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.074365
Printed all double excitations greater than 0.185661
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.116824
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118228 3.217155
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.118228
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118224 3.217028
Converged root to diff. 0.000005 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -460.062902938477180
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2170 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.8332 %
Double Excitation Contribution : 16.1668 %
||T1||/||T2|| : 2.2772
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.909753 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.358575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.183121
Printed all double excitations greater than 0.080416
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 915
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.686959
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1053843542 2.8676541514
2 0.4346905193 11.8285307332
3 0.6780347630 18.4502644438
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.075742190918220
@@ 3 2 -459.746436025798232
@@ 3 3 -459.503091782098238
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1684 %
Double Excitation Contribution (+/-): 0.1030 % / 3.7287 %
||T1||/||T2|| : 5.0098
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.972778 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.171379 |
| 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | 0.039435 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.196131
Printed all double excitations greater than 0.039149
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.6260 %
Double Excitation Contribution (+/-): 1.2148 % / 67.1592 %
||T1||/||T2|| : 0.6801
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.508715 |
| 1 3 | 6 1 | 13 | | 0.199669 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.791576 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.112474
Printed all double excitations greater than 0.165377
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.4503 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1386 %
Double Excitation Contribution (+/-): 0.6544 % / 4.2070 %
||T1||/||T2|| : 4.4238
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.954652 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | -0.071084 |
| 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | 0.160666 |
| 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | 0.045169 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.068926 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.195078
Printed all double excitations greater than 0.044097
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= 0.678035
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.105412 2.868399
2 0.434912 11.834567
3 0.678071 18.451261
Converged root to diff. -0.000037 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.503055146664622
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1728 %
Double Excitation Contribution (+/-): 0.1030 % / 3.7243 %
||T1||/||T2|| : 5.0128
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.972803 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.171250 |
| 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | 0.039435 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.196135
Printed all double excitations greater than 0.039127
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.6110 %
Double Excitation Contribution (+/-): 1.2157 % / 67.1732 %
||T1||/||T2|| : 0.6799
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.508497 |
| 1 3 | 6 1 | 13 | | 0.199767 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.791634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.112447
Printed all double excitations greater than 0.165395
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.4513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1469 %
Double Excitation Contribution (+/-): 0.6516 % / 4.2015 %
||T1||/||T2|| : 4.4278
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.954712 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | -0.070904 |
| 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | 0.160483 |
| 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | 0.045131 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.068996 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.195087
Printed all double excitations greater than 0.044060
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= 0.434912
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.106238 2.890880
2 0.440280 11.980636
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= 0.440280
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.106225 2.890520
2 0.440172 11.977698
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= 0.440172
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.106225 2.890526
2 0.440174 11.977753
Converged root to diff. -0.000002 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.740952200050685
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2803 %
Double Excitation Contribution (+/-): 0.1021 % / 3.6176 %
||T1||/||T2|| : 5.0876
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.973406 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.168265 |
| 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | 0.039205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.196245
Printed all double excitations greater than 0.038573
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.2813 %
Double Excitation Contribution (+/-): 1.2346 % / 67.4840 %
||T1||/||T2|| : 0.6747
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.503499 |
| 1 3 | 6 1 | 13 | | 0.202255 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.792801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.111859
Printed all double excitations greater than 0.165793
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.106225
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.107165 2.916117
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.107165
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.107165 2.916096
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -460.073961980629861
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9161 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3919 %
Double Excitation Contribution (+/-): 0.1014 % / 3.5068 %
||T1||/||T2|| : 5.1687
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.974029 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.165116 |
| 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | 0.038964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.196359
Printed all double excitations greater than 0.037990
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 409
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.843363
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4759834216 12.9521677618
2 0.8376987736 22.7949431811
3 0.8405326227 22.8720561381
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.705143123534242
@@ 4 2 -459.343427771485267
@@ 4 3 -459.340593922371795
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0914 %
Double Excitation Contribution : 99.9086 %
||T1||/||T2|| : 0.0303
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.014003 |
| 2 3 | 2 1 | 7 | | -0.016124 |
| 3 2 | 1 1 | 3 | | -0.014003 |
| 3 2 | 2 1 | 4 | | -0.016124 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.972452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.006048
Printed all double excitations greater than 0.199909
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.7949 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0981 %
Double Excitation Contribution : 3.9019 %
||T1||/||T2|| : 4.9627
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.693142 |
| 3 2 | 1 1 | 3 | | 0.693142 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 1 1 1 2 | 7 4 | 52 | -0.041769 |
| 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.040666 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.040666 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.040666 |
| 3 1 1 2 | 1 2 2 1 | 4 8 | 109 | 0.041769 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | -0.040666 |
| 3 1 2 1 | 3 7 1 1 | 5 7 | 278 | -0.047612 |
| 2 1 3 1 | 2 7 1 2 | 7 15 | 344 | 0.047612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.196059
Printed all double excitations greater than 0.039507
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8721 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9187 %
Double Excitation Contribution : 4.0813 %
||T1||/||T2|| : 4.8479
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.692507 |
| 3 2 | 1 1 | 3 | | 0.692507 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 1 1 1 2 | 7 4 | 52 | -0.051396 |
| 3 1 1 2 | 1 2 2 1 | 4 8 | 109 | -0.051396 |
| 3 1 2 1 | 3 7 1 1 | 5 7 | 278 | -0.050402 |
| 2 1 3 1 | 2 7 1 2 | 7 15 | 344 | -0.050402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.195876
Printed all double excitations greater than 0.040404
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= 0.840533
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.476165 12.957103
2 0.837701 22.795008
3 0.840536 22.872147
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.340590584176255
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0916 %
Double Excitation Contribution : 99.9084 %
||T1||/||T2|| : 0.0303
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.014022 |
| 2 3 | 2 1 | 7 | | -0.016128 |
| 3 2 | 1 1 | 3 | | -0.014022 |
| 3 2 | 2 1 | 4 | | -0.016128 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.972434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.006052
Printed all double excitations greater than 0.199908
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.7950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0981 %
Double Excitation Contribution : 3.9019 %
||T1||/||T2|| : 4.9627
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.693142 |
| 3 2 | 1 1 | 3 | | 0.693142 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 1 1 1 2 | 7 4 | 52 | -0.041769 |
| 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.040666 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.040666 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.040666 |
| 3 1 1 2 | 1 2 2 1 | 4 8 | 109 | 0.041769 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | -0.040666 |
| 3 1 2 1 | 3 7 1 1 | 5 7 | 278 | -0.047612 |
| 2 1 3 1 | 2 7 1 2 | 7 15 | 344 | 0.047612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.196059
Printed all double excitations greater than 0.039507
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8721 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9187 %
Double Excitation Contribution : 4.0813 %
||T1||/||T2|| : 4.8479
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.692507 |
| 3 2 | 1 1 | 3 | | 0.692507 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 1 1 1 2 | 7 4 | 52 | -0.051396 |
| 3 1 1 2 | 1 2 2 1 | 4 8 | 109 | -0.051396 |
| 3 1 2 1 | 3 7 1 1 | 5 7 | 278 | -0.050402 |
| 2 1 3 1 | 2 7 1 2 | 7 15 | 344 | -0.050402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.195876
Printed all double excitations greater than 0.040404
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= 0.837701
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.476346 12.962023
2 0.837704 22.795073
Converged root to diff. -0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.343423012959477
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0917 %
Double Excitation Contribution : 99.9083 %
||T1||/||T2|| : 0.0303
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.014031 |
| 2 3 | 2 1 | 7 | | -0.016133 |
| 3 2 | 1 1 | 3 | | -0.014031 |
| 3 2 | 2 1 | 4 | | -0.016133 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.972409 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.006055
Printed all double excitations greater than 0.199908
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.7951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0981 %
Double Excitation Contribution : 3.9019 %
||T1||/||T2|| : 4.9627
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.693142 |
| 3 2 | 1 1 | 3 | | 0.693142 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 1 1 1 2 | 7 4 | 52 | -0.041769 |
| 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.040666 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.040666 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.040666 |
| 3 1 1 2 | 1 2 2 1 | 4 8 | 109 | 0.041769 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | -0.040666 |
| 3 1 2 1 | 3 7 1 1 | 5 7 | 278 | -0.047612 |
| 2 1 3 1 | 2 7 1 2 | 7 15 | 344 | 0.047612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.196059
Printed all double excitations greater than 0.039507
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.476346
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.494980 13.469093
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.494980
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.494191 13.447633
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.494191
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.494225 13.448553
Converged root to diff. -0.000034 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.686901287793319
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1066 %
Double Excitation Contribution : 99.8934 %
||T1||/||T2|| : 0.0327
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.015895 |
| 2 3 | 2 1 | 7 | | -0.016707 |
| 3 2 | 1 1 | 3 | | -0.015895 |
| 3 2 | 2 1 | 4 | | -0.016707 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.970219 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.006531
Printed all double excitations greater than 0.199893
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 810
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.842872
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4189405304 11.3999517342
2 0.8020418624 21.8246692711
3 0.8398486901 22.8534453852
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.762186014687416
@@ 4 2 -459.379084682668974
@@ 4 3 -459.341277854976227
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2635 %
Double Excitation Contribution (+/-): 0.1608 % / 99.5757 %
||T1||/||T2|| : 0.0514
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.024112 |
| 2 3 | 2 1 | 7 | | 0.027126 |
| 3 2 | 1 1 | 3 | | -0.024112 |
| 3 2 | 2 1 | 4 | | -0.027126 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.971271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.010266
Printed all double excitations greater than 0.199736
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.8247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0243 %
Double Excitation Contribution (+/-): 0.1031 % / 0.8726 %
||T1||/||T2|| : 10.0742
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.702454 |
| 3 2 | 1 1 | 3 | | 0.702454 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 1 1 1 2 | 7 4 | (-) 52 | 0.029919 |
| 3 1 1 2 | 1 2 2 1 | 4 8 | (-) 109 | -0.029919 |
| 3 1 2 1 | 3 7 1 1 | 5 7 | (-) 278 | 0.023161 |
| 2 1 3 1 | 2 7 1 2 | 7 15 | (-) 344 | 0.023161 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.199022
Printed all double excitations greater than 0.019756
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6507 %
Double Excitation Contribution (+/-): 0.1549 % / 1.1944 %
||T1||/||T2|| : 8.5507
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.702313 |
| 3 2 | 1 1 | 3 | | 0.702313 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 1 1 1 2 | 7 4 | (-) 52 | 0.030791 |
| 3 1 1 2 | 1 2 2 1 | 4 8 | (-) 109 | 0.030791 |
| 3 1 2 1 | 3 7 1 1 | 5 7 | (-) 278 | 0.024017 |
| 2 1 3 1 | 2 7 1 2 | 7 15 | (-) 344 | -0.024017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.198646
Printed all double excitations greater than 0.023232
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= 0.839849
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.419142 11.405421
2 0.802044 21.824720
3 0.839851 22.853511
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.341275459995074
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2640 %
Double Excitation Contribution (+/-): 0.1608 % / 99.5752 %
||T1||/||T2|| : 0.0514
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.024146 |
| 2 3 | 2 1 | 7 | | 0.027141 |
| 3 2 | 1 1 | 3 | | -0.024146 |
| 3 2 | 2 1 | 4 | | -0.027141 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.971249 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.010275
Printed all double excitations greater than 0.199736
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.8247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0243 %
Double Excitation Contribution (+/-): 0.1031 % / 0.8726 %
||T1||/||T2|| : 10.0742
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.702454 |
| 3 2 | 1 1 | 3 | | 0.702454 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 1 1 1 2 | 7 4 | (-) 52 | 0.029919 |
| 3 1 1 2 | 1 2 2 1 | 4 8 | (-) 109 | -0.029919 |
| 3 1 2 1 | 3 7 1 1 | 5 7 | (-) 278 | 0.023161 |
| 2 1 3 1 | 2 7 1 2 | 7 15 | (-) 344 | 0.023161 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.199022
Printed all double excitations greater than 0.019756
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6507 %
Double Excitation Contribution (+/-): 0.1549 % / 1.1944 %
||T1||/||T2|| : 8.5506
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.702313 |
| 3 2 | 1 1 | 3 | | 0.702313 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 1 1 1 2 | 7 4 | (-) 52 | 0.030791 |
| 3 1 1 2 | 1 2 2 1 | 4 8 | (-) 109 | 0.030791 |
| 3 1 2 1 | 3 7 1 1 | 5 7 | (-) 278 | 0.024017 |
| 2 1 3 1 | 2 7 1 2 | 7 15 | (-) 344 | -0.024017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.198646
Printed all double excitations greater than 0.023232
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= 0.802044
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.421586 11.471942
2 0.802082 21.825774
Converged root to diff. -0.000039 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.379044098055545
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2695 %
Double Excitation Contribution (+/-): 0.1619 % / 99.5686 %
||T1||/||T2|| : 0.0520
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.024550 |
| 2 3 | 2 1 | 7 | | 0.027286 |
| 3 2 | 1 1 | 3 | | -0.024550 |
| 3 2 | 2 1 | 4 | | -0.027286 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.970918 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.010382
Printed all double excitations greater than 0.199730
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.8258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0255 %
Double Excitation Contribution (+/-): 0.1029 % / 0.8716 %
||T1||/||T2|| : 10.0803
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.702458 |
| 3 2 | 1 1 | 3 | | 0.702458 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 1 1 1 2 | 7 4 | (-) 52 | 0.029885 |
| 3 1 1 2 | 1 2 2 1 | 4 8 | (-) 109 | -0.029885 |
| 3 1 2 1 | 3 7 1 1 | 5 7 | (-) 278 | 0.023148 |
| 2 1 3 1 | 2 7 1 2 | 7 15 | (-) 344 | 0.023148 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.199023
Printed all double excitations greater than 0.019744
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.421586
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.440838 11.995824
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.440838
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.440046 11.974262
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.440046
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.440079 11.975157
Converged root to diff. -0.000033 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.741047598662419
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3180 %
Double Excitation Contribution (+/-): 0.1700 % / 99.5120 %
||T1||/||T2|| : 0.0565
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.028036 |
| 2 3 | 2 1 | 7 | | 0.028348 |
| 3 2 | 1 1 | 3 | | -0.028036 |
| 3 2 | 2 1 | 4 | | -0.028348 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.968423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.011278
Printed all double excitations greater than 0.199682
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -459.9990463562
Total MP2 energy: -460.1550957297
Total CC2 energy: -460.1564218446
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3329679 | 9.06052 | 73078.001 | 97.53 |
| ^1A1 | 2 | 0.6517577 | 17.73523 | 143044.270 | 87.86 |
| ^1A1 | 3 | 0.7889723 | 21.46903 | 173159.405 | 92.77 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1269106 | 3.45341 | 27853.664 | 99.67 |
| ^3A1 | 2 | 0.6050305 | 16.46372 | 132788.836 | 98.49 |
| ^3A1 | 3 | 0.7203377 | 19.60139 | 158095.859 | 99.40 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1366676 | 3.71891 | 29995.070 | 94.86 |
| ^1B1 | 2 | 0.6843833 | 18.62302 | 150204.775 | 91.72 |
| ^1B1 | 3 | 0.8240070 | 22.42237 | 180848.625 | 97.18 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1177528 | 3.20422 | 25843.762 | 98.85 |
| ^3B1 | 2 | 0.6805567 | 18.51889 | 149364.934 | 97.20 |
| ^3B1 | 3 | 0.7837009 | 21.32559 | 172002.458 | 99.05 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1366676 | 3.71891 | 29995.070 | 94.86 |
| ^1B2 | 2 | 0.6843833 | 18.62302 | 150204.775 | 91.72 |
| ^1B2 | 3 | 0.8240070 | 22.42237 | 180848.625 | 97.18 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1177528 | 3.20422 | 25843.762 | 98.85 |
| ^3B2 | 2 | 0.6805567 | 18.51889 | 149364.934 | 97.20 |
| ^3B2 | 3 | 0.7837009 | 21.32559 | 172002.458 | 99.05 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8486498 | 23.09294 | 186257.095 | 98.42 |
| ^1A2 | 2 | 0.8492246 | 23.10858 | 186383.258 | 97.50 |
| ^1A2 | 3 | 0.9169485 | 24.95144 | 201246.922 | 3.29 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.8105839 | 22.05711 | 177902.596 | 99.60 |
| ^3A2 | 2 | 0.8513635 | 23.16678 | 186852.692 | 99.28 |
| ^3A2 | 3 | 0.9169105 | 24.95040 | 201238.587 | 12.66 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.8234539683
2 ^1A1 -459.5046641886
3 ^1A1 -459.3674495338
1 ^3A1 -460.0295112105
2 ^3A1 -459.5513913827
3 ^3A1 -459.4360841030
1 ^1B1 -460.0197542481
2 ^1B1 -459.4720385288
3 ^1B1 -459.3324148704
1 ^3B1 -460.0386690013
2 ^3B1 -459.4758651232
3 ^3B1 -459.3727209737
1 ^1B2 -460.0197542481
2 ^1B2 -459.4720385288
3 ^1B2 -459.3324148704
1 ^3B2 -460.0386690013
2 ^3B2 -459.4758651232
3 ^3B2 -459.3727209737
1 ^1A2 -459.3077720672
2 ^1A2 -459.3071972298
3 ^1A2 -459.2394733911
1 ^3A2 -459.3458379666
2 ^3A2 -459.3050583272
3 ^3A2 -459.2395113687
Total SCF energy: -459.9990463562
Total RSTAR energy: -460.1564218446
Total CCSD energy: -460.1770370192
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3316119 | 9.02362 | 72780.396 | 92.97 |
| ^1A1 | 2 | 0.5300307 | 14.42287 | 116328.301 | 42.81 |
| ^1A1 | 3 | 0.6086102 | 16.56112 | 133574.487 | 28.35 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1322872 | 3.59972 | 29033.693 | 99.56 |
| ^3A1 | 2 | 0.5685761 | 15.47174 | 124788.038 | 95.14 |
| ^3A1 | 3 | 0.7200171 | 19.59266 | 158025.490 | 98.52 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1247233 | 3.39389 | 27373.598 | 86.59 |
| ^1B1 | 2 | 0.5394786 | 14.67996 | 118401.856 | 12.49 |
| ^1B1 | 3 | 0.6907436 | 18.79609 | 151600.702 | 85.47 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1117438 | 3.04070 | 24524.926 | 97.06 |
| ^3B1 | 2 | 0.4870819 | 13.25417 | 106902.112 | 28.24 |
| ^3B1 | 3 | 0.6869595 | 18.69312 | 150770.180 | 96.37 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1247233 | 3.39389 | 27373.598 | 86.59 |
| ^1B2 | 2 | 0.5394786 | 14.67996 | 118401.856 | 12.49 |
| ^1B2 | 3 | 0.6907436 | 18.79609 | 151600.702 | 85.47 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1117438 | 3.04070 | 24524.926 | 97.06 |
| ^3B2 | 2 | 0.4870819 | 13.25417 | 106902.112 | 28.24 |
| ^3B2 | 3 | 0.6869595 | 18.69312 | 150770.180 | 96.37 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5812522 | 15.81668 | 127570.116 | 0.23 |
| ^1A2 | 2 | 0.8402514 | 22.86440 | 184413.856 | 96.52 |
| ^1A2 | 3 | 0.8433632 | 22.94908 | 185096.820 | 96.50 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5253795 | 14.29630 | 115307.467 | 0.69 |
| ^3A2 | 2 | 0.8048783 | 21.90185 | 176650.376 | 99.18 |
| ^3A2 | 3 | 0.8428722 | 22.93572 | 184989.061 | 98.93 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.8454251302
2 ^1A1 -459.6470062751
3 ^1A1 -459.5684268687
1 ^3A1 -460.0447497775
2 ^3A1 -459.6084608775
3 ^3A1 -459.4570199019
1 ^1B1 -460.0523137263
2 ^1B1 -459.6375584626
3 ^1B1 -459.4862933881
1 ^3B1 -460.0652932353
2 ^3B1 -459.6899551535
3 ^3B1 -459.4900775264
1 ^1B2 -460.0523137263
2 ^1B2 -459.6375584626
3 ^1B2 -459.4862933881
1 ^3B2 -460.0652932353
2 ^3B2 -459.6899551535
3 ^3B2 -459.4900775264
1 ^1A2 -459.5957847993
2 ^1A2 -459.3367856580
3 ^1A2 -459.3336738451
1 ^3A2 -459.6516575387
2 ^3A2 -459.3721586753
3 ^3A2 -459.3341648322
Total SCF energy: -459.9990463562
Total RSTAR energy: -460.1770370192
Total CC3 energy: -460.1811265451
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3264912 | 8.88428 | 71656.542 | 91.73 |
| ^1A1 | 2 | 0.4890899 | 13.30881 | 107342.827 | 28.54 |
| ^1A1 | 3 | 0.5655089 | 15.38828 | 124114.863 | 11.81 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1340109 | 3.64662 | 29412.004 | 99.54 |
| ^3A1 | 2 | 0.5622117 | 15.29856 | 123391.200 | 94.09 |
| ^3A1 | 3 | 0.7185560 | 19.55290 | 157704.814 | 98.27 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1182236 | 3.21703 | 25947.082 | 83.83 |
| ^1B1 | 2 | 0.4931742 | 13.41995 | 108239.216 | 13.83 |
| ^1B1 | 3 | 0.6807948 | 18.52537 | 149417.187 | 83.85 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1071646 | 2.91610 | 23519.903 | 96.39 |
| ^3B1 | 2 | 0.4401743 | 11.97775 | 96607.101 | 31.28 |
| ^3B1 | 3 | 0.6780714 | 18.45126 | 148819.469 | 95.15 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1182236 | 3.21703 | 25947.082 | 83.83 |
| ^1B2 | 2 | 0.4931742 | 13.41995 | 108239.216 | 13.83 |
| ^1B2 | 3 | 0.6807948 | 18.52537 | 149417.187 | 83.85 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1071646 | 2.91610 | 23519.903 | 96.39 |
| ^3B2 | 2 | 0.4401743 | 11.97775 | 96607.101 | 31.28 |
| ^3B2 | 3 | 0.6780714 | 18.45126 | 148819.469 | 95.15 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4942253 | 13.44855 | 108469.905 | 0.11 |
| ^1A2 | 2 | 0.8377035 | 22.79507 | 183854.672 | 96.10 |
| ^1A2 | 3 | 0.8405360 | 22.87215 | 184476.318 | 95.92 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4400789 | 11.97516 | 96586.164 | 0.32 |
| ^3A2 | 2 | 0.8020824 | 21.82577 | 176036.748 | 99.03 |
| ^3A2 | 3 | 0.8398511 | 22.85351 | 184326.006 | 98.65 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.8546353142
2 ^1A1 -459.6920366325
3 ^1A1 -459.6156176134
1 ^3A1 -460.0471155952
2 ^3A1 -459.6189148672
3 ^3A1 -459.4625705348
1 ^1B1 -460.0629029385
2 ^1B1 -459.6879523860
3 ^1B1 -459.5003317415
1 ^3B1 -460.0739619806
2 ^3B1 -459.7409522001
3 ^3B1 -459.5030551467
1 ^1B2 -460.0629029385
2 ^1B2 -459.6879523860
3 ^1B2 -459.5003317415
1 ^3B2 -460.0739619806
2 ^3B2 -459.7409522001
3 ^3B2 -459.5030551467
1 ^1A2 -459.6869012878
2 ^1A2 -459.3434230130
3 ^1A2 -459.3405905842
1 ^3A2 -459.7410475987
2 ^3A2 -459.3790440981
3 ^3A2 -459.3412754600
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 173.553 70.918
Date and time (Linux) : Thu Jan 16 08:14:07 2020
Host name : nazare094.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 2 minutes 54 seconds
Total wall time used in DALTON: 1 minute 11 seconds
Date and time (Linux) : Thu Jan 16 08:14:07 2020
Host name : nazare094.cluster
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