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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Thu Jan 16 08:09:55 2020
Host name : nazare094.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/HCl/DZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
5 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=1.0 Atoms=1
H 0.0000000 0.0000000000 0.000
Charge=17.0 Atoms=1
Cl 0.00000000 0.0000000000 2.700
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 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 0.07563587 Isotope 1
1 : 0.00000000 0.00000000 -2.62436413 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
H 1.007825
Cl 34.968853
Total mass: 35.976678 amu
Natural abundance: 75.759 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVDZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
H 1 1.0000 7 5 [4s1p|2s1p]
Cl 1 17.0000 42 19 [12s8p1d|4s3p1d]
----------------------------------------------------------------------
total: 2 18.0000 49 24
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
H : 1 x 0.0000000000 2 y 0.0000000000 3 z -2.6243641256
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0756358744
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 : 1.428778 0.000000
Max interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr)
between atoms 2 and 1, "Cl " and "H ".
Min HX interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: Cl H 1.428778
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 1.999748 0.000000 1.000000 0.000000
IC 1.999748 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 252721.36 MHz ( 8.429877 cm-1)
@ Nuclear repulsion energy : 6.296296296296 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 -1.33855426 -3.40226535 -11.34873562
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: 0.05 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
-104.884298 -10.685800 -8.072590 -2.455972 -0.688900
-0.296425 -0.222224 -0.149865 -0.020073
Huckel EWMO eigenvalues for symmetry : 2
-8.072200 -0.506400 -0.055556
Huckel EWMO eigenvalues for symmetry : 3
-8.072200 -0.506400 -0.055556
Huckel EWMO eigenvalues for symmetry : 4
-0.055556
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Thu Jan 16 08:09:55 2020
Host name : nazare094.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 18
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 24 | 13 5 5 1
@ Number of basis functions 24 | 13 5 5 1
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 9 | 5 2 2 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 18 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -460.012196892 1.03D+00 -4.60D+02 5 2 2 0
Virial theorem: -V/T = 2.003720
@ MULPOP H 0.06; Cl -0.06;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -460.073287860 2.13D-01 -6.11D-02 5 2 2 0
Virial theorem: -V/T = 2.000029
@ MULPOP H 0.14; Cl -0.14;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -460.077659442 5.99D-02 -4.37D-03 5 2 2 0
Virial theorem: -V/T = 2.000736
@ MULPOP H 0.17; Cl -0.17;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -460.078114565 1.52D-02 -4.55D-04 5 2 2 0
Virial theorem: -V/T = 2.000533
@ MULPOP H 0.19; Cl -0.19;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -460.078157997 2.90D-03 -4.34D-05 5 2 2 0
Virial theorem: -V/T = 2.000556
@ MULPOP H 0.20; Cl -0.20;
-----------------------------------------------------------------------------
@ 6 -460.078159388 6.98D-04 -1.39D-06 5 2 2 0
Virial theorem: -V/T = 2.000559
@ MULPOP H 0.20; Cl -0.20;
-----------------------------------------------------------------------------
@ 7 -460.078159440 7.72D-05 -5.22D-08 5 2 2 0
Virial theorem: -V/T = 2.000561
@ MULPOP H 0.20; Cl -0.20;
-----------------------------------------------------------------------------
@ 8 -460.078159441 1.07D-05 -8.33D-10 5 2 2 0
Virial theorem: -V/T = 2.000561
@ MULPOP H 0.20; Cl -0.20;
-----------------------------------------------------------------------------
@ 9 -460.078159441 9.89D-07 -1.35D-11 5 2 2 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -460.078159440946 9.89D-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 -104.85364827 -10.57274703 -8.04122196 -1.08938830 -0.58889012
0.10692487 0.50941201 0.72117608 0.85177061 0.98379648
1.22851638 2.21528846 3.19857096
2 B1 -8.03792381 -0.46825034 0.75201907 0.89653365 1.62570088
3 B2 -8.03792381 -0.46825034 0.75201907 0.89653365 1.62570088
4 A2 0.98379648
E(LUMO) : 0.10692487 au (symmetry 1)
- E(HOMO) : -0.46825034 au (symmetry 2)
------------------------------------------
gap : 0.57517520 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.018 0.007
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -460.078159440946
@ Nuclear repulsion: 6.296296296296
@ Electronic energy: -466.374455737243
@ Final gradient norm: 0.000000989497
Date and time (Linux) : Thu Jan 16 08:09:55 2020
Host name : nazare094.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 16Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :s 0.0000 -0.0000 -0.0007 0.2349 0.6154 -0.4352 -1.8446
2 H :s -0.0000 -0.0007 0.0007 -0.0972 -0.1650 -1.0478 2.0308
3 H :pz 0.0000 0.0003 -0.0003 0.0228 0.0346 0.0034 0.0013
4 Cl :s 1.0000 0.0000 0.0000 -0.0004 0.0020 -0.0133 -0.0076
5 Cl :s 0.0001 -1.0013 0.0046 -0.0056 0.0060 -0.0751 -0.0419
6 Cl :s 0.0008 -0.0087 -0.0026 0.9373 -0.2407 0.1391 -0.0478
7 Cl :s 0.0002 -0.0013 0.0007 -0.0079 -0.1111 0.6846 -0.0826
8 Cl :pz -0.0000 0.0052 1.0001 0.0037 0.0071 0.0080 0.0157
9 Cl :pz 0.0000 0.0012 -0.0000 -0.0620 -0.7510 -0.4923 -0.0886
10 Cl :pz -0.0000 -0.0011 -0.0010 0.0188 0.0680 -0.5304 -0.1295
11 Cl :dxx -0.0003 0.0028 0.0004 -0.0018 -0.0105 -0.0017 0.0790
12 Cl :dyy -0.0003 0.0028 0.0004 -0.0018 -0.0105 -0.0017 0.0790
13 Cl :dzz -0.0003 0.0025 0.0002 0.0083 0.0369 -0.0440 -0.2230
Orbital 8 9 10 11 12 13
1 H :s 0.0560 -0.4391 0.0000 1.3085 0.8787 0.2416
2 H :s -0.1410 1.4842 -0.0000 -0.6714 0.1907 -0.4419
3 H :pz -0.1224 0.1988 0.0000 -0.2336 1.3256 0.2053
4 Cl :s 0.1062 0.1644 -0.0000 0.0631 0.0484 0.0033
5 Cl :s 0.6803 1.0684 -0.0000 0.4080 0.2850 0.6482
6 Cl :s 1.6575 2.4607 -0.0000 0.9049 0.3049 3.7190
7 Cl :s -2.3546 -4.0611 0.0000 -1.4454 -1.3934 0.2702
8 Cl :pz 0.1407 -0.1239 0.0000 -0.0881 0.0666 0.0301
9 Cl :pz 1.3545 -1.0976 0.0000 -0.6687 0.7287 0.2384
10 Cl :pz -1.6031 1.7434 -0.0000 1.0407 0.2099 -0.2858
11 Cl :dxx 0.1471 0.1266 -0.5000 0.3172 0.2901 -1.0362
12 Cl :dyy 0.1471 0.1266 0.5000 0.3172 0.2901 -1.0362
13 Cl :dzz 0.1565 0.2897 -0.0000 -0.4054 -0.4133 -1.1019
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5
1 H :px 0.0000 -0.0193 0.0267 -0.3148 0.9956
2 Cl :px 0.9999 0.0009 -0.1913 -0.0123 0.0212
3 Cl :px -0.0028 -0.9700 -1.8136 -0.0660 0.0890
4 Cl :px 0.0009 -0.0304 2.0582 0.1572 -0.2962
5 Cl :dxz -0.0002 0.0132 -0.0235 0.8877 0.5077
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5
1 H :py 0.0000 -0.0193 0.0267 -0.3148 0.9956
2 Cl :py 0.9999 0.0009 -0.1913 -0.0123 0.0212
3 Cl :py -0.0028 -0.9700 -1.8136 -0.0660 0.0890
4 Cl :py 0.0009 -0.0304 2.0582 0.1572 -0.2962
5 Cl :dyz -0.0002 0.0132 -0.0235 0.8877 0.5077
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1
1 Cl :dxy 1.0000
Total CPU time used in SIRIUS : 0.04 seconds
Total wall time used in SIRIUS : 0.01 seconds
Date and time (Linux) : Thu Jan 16 08:09:55 2020
Host name : nazare094.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -104.8536
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.5727
Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.0412
Freezing HF-orbital 19 of symmetry 3 and with orbital energy -8.0379
Freezing HF-orbital 14 of symmetry 2 and with orbital energy -8.0379
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 : -460.2274203338759548
Iter. 1: Coupled cluster CC2 energy : -460.2274122799686893
Iter. 2: Coupled cluster CC2 energy : -460.2279037166144349
Iter. 3: Coupled cluster CC2 energy : -460.2279457221234225
Iter. 4: Coupled cluster CC2 energy : -460.2279454919997761
Iter. 5: Coupled cluster CC2 energy : -460.2279454248318871
Iter. 6: Coupled cluster CC2 energy : -460.2279454589826173
Iter. 7: Coupled cluster CC2 energy : -460.2279454555385882
CC2 energy converged to within 0.10D-07 is -460.227945455539
Final 2-norm of the CC vector function: 1.79265762D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0781594409
Total MP2 energy: -460.2274203339
Total CC2 energy: -460.2279454555
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 551
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no.303
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4442591154 12.0889054767
2 0.7923368963 21.5605837077
3 0.8052736837 21.9126116014
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.783686340183124
@@ 1 2 -459.435608559286266
@@ 1 3 -459.422671771836008
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6669 %
Double Excitation Contribution : 2.3331 %
||T1||/||T2|| : 6.4701
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 | | 0.976934 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | -0.031945 |
| 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | -0.039330 |
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.057641 |
| 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.041701 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | 0.037407 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | 0.037407 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.197653
Printed all double excitations greater than 0.030549
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.5606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3844 %
Double Excitation Contribution : 8.6156 %
||T1||/||T2|| : 3.2568
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 | | -0.914599 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | -0.099748 |
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.081603 |
| 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | 0.090830 |
| 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.059788 |
| 1 1 2 2 | 5 1 1 1 | 11 7 | 315 | 0.067610 |
| 4 1 3 2 | 1 1 1 1 | 15 7 | 365 | -0.067610 |
| 1 4 3 2 | 1 1 1 1 | 8 7 | 408 | -0.067610 |
| 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.059817 |
| 1 1 3 3 | 5 1 1 1 | 12 8 | 447 | -0.067610 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9417
Printed all single excitations greater than 0.191190
Printed all double excitations greater than 0.058705
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.9126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1916 %
Double Excitation Contribution : 2.8084 %
||T1||/||T2|| : 5.8829
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 | | 0.942720 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 2 1 | 10 2 | 47 | -0.039388 |
| 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | 0.071791 |
| 1 1 1 1 | 6 1 2 2 | 14 9 | 100 | -0.048153 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | 155 | 0.037463 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | 212 | 0.037463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9490
Printed all single excitations greater than 0.197172
Printed all double excitations greater than 0.033516
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1080
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 1
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3045637136 8.2876002277
2 0.6964461028 18.9512624844
3 0.7170340146 19.5114880636
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.923381741920423
@@ 1 2 -459.531499352753372
@@ 1 3 -459.510911440913503
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5788 %
Double Excitation Contribution (+/-): 0.1111 % / 0.3101 %
||T1||/||T2|| : 15.3766
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 | | 0.967296 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.017228 |
| 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.019064 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.016526 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.016526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.199578
Printed all double excitations greater than 0.012979
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5107 %
Double Excitation Contribution (+/-): 0.1093 % / 0.3800 %
||T1||/||T2|| : 14.2604
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 | | -0.267883 |
| 1 1 | 2 2 | 10 | | 0.923430 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | -0.020078 |
| 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | -0.016266 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.015930 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.015930 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.199510
Printed all double excitations greater than 0.013990
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5115 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0942 %
Double Excitation Contribution (+/-): 0.1087 % / 0.7971 %
||T1||/||T2|| : 10.4597
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 | | 0.754493 |
| 1 1 | 2 2 | 10 | | 0.273055 |
| 2 2 | 1 1 | 17 | | 0.326068 |
| 3 3 | 1 1 | 20 | | 0.326068 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.024524 |
| 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | -0.029056 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | 0.022118 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | 0.022118 |
| 1 1 2 2 | 5 1 1 1 | 11 7 | (-) 315 | -0.022719 |
| 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | 0.022719 |
| 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | -0.022719 |
| 1 1 3 3 | 5 1 1 1 | 12 8 | (-) 447 | 0.022719 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9279
Printed all single excitations greater than 0.199092
Printed all double excitations greater than 0.019034
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 465
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no. 9
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2554105821 6.9500754795
2 0.6405008315 17.4289142129
3 0.8218744041 22.3643401817
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.972534873485301
@@ 2 2 -459.587444624033253
@@ 2 3 -459.406071051458923
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9635 %
Double Excitation Contribution : 3.0365 %
||T1||/||T2|| : 5.6509
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 | | 0.974753 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.095052 |
| 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | 0.041575 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | 0.038677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.196940
Printed all double excitations greater than 0.034851
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3387 %
Double Excitation Contribution : 3.6613 %
||T1||/||T2|| : 5.1296
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 | | 0.970524 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.039341 |
| 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | 0.039756 |
| 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.052474 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | 0.097768 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | 0.053920 |
| 1 1 2 1 | 3 4 1 2 | 9 12 | 174 | 0.040275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.196305
Printed all double excitations greater than 0.038269
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8516 %
Double Excitation Contribution : 2.1484 %
||T1||/||T2|| : 6.7488
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 | | 0.984341 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.034726 |
| 2 1 1 1 | 2 6 1 2 | 2 14 | 197 | 0.030647 |
| 1 1 2 1 | 6 4 1 2 | 12 12 | 177 | 0.032975 |
| 1 1 2 1 | 7 5 1 2 | 13 13 | 193 | 0.030416 |
| 1 1 2 1 | 8 5 1 2 | 14 13 | 194 | 0.036265 |
| 1 1 2 1 | 7 7 1 2 | 13 15 | 223 | -0.033749 |
| 1 3 2 3 | 5 2 1 1 | 11 21 | 311 | 0.033749 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.197840
Printed all double excitations greater than 0.029315
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 915
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no. 9
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2307728304 6.2796481534
2 0.6194402954 16.8558278745
3 0.7900717492 21.4989459198
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.997172625130702
@@ 2 2 -459.608505160093387
@@ 2 3 -459.437873706380458
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2239 %
Double Excitation Contribution (+/-): 0.1674 % / 0.6087 %
||T1||/||T2|| : 11.3070
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 | | 0.980582 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.040359 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | -0.022924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.199222
Printed all double excitations greater than 0.017619
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8973 %
Double Excitation Contribution (+/-): 0.3160 % / 0.7867 %
||T1||/||T2|| : 9.4703
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 | | 0.975576 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.021431 |
| 2 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | -0.021932 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | (+) 163 | 0.040036 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | -0.045964 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | -0.026309 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.198894
Printed all double excitations greater than 0.021002
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4244 %
Double Excitation Contribution (+/-): 0.1373 % / 0.4384 %
||T1||/||T2|| : 13.1424
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 | | 0.978523 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.020318 |
| 1 1 2 1 | 6 4 1 2 | 12 12 | (-) 177 | -0.015866 |
| 1 1 2 1 | 7 7 1 2 | 13 15 | (-) 223 | -0.016050 |
| 1 3 2 3 | 5 2 1 1 | 11 21 | (-) 311 | 0.016050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.199424
Printed all double excitations greater than 0.015174
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 465
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 10
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2554105821 6.9500754795
2 0.6405008315 17.4289142129
3 0.8218744041 22.3643401817
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.972534873485301
@@ 3 2 -459.587444624033253
@@ 3 3 -459.406071051458923
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9635 %
Double Excitation Contribution : 3.0365 %
||T1||/||T2|| : 5.6509
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 | | 0.974753 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | 0.041575 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.095052 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | 0.038677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.196940
Printed all double excitations greater than 0.034851
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3387 %
Double Excitation Contribution : 3.6613 %
||T1||/||T2|| : 5.1296
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 | | 0.970524 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | 0.097768 |
| 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.053920 |
| 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | 0.052474 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.039341 |
| 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | 0.039756 |
| 1 1 3 1 | 6 5 1 2 | 13 13 | 193 | 0.040275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.196305
Printed all double excitations greater than 0.038269
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8516 %
Double Excitation Contribution : 2.1484 %
||T1||/||T2|| : 6.7488
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 | | 0.984341 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 4 14 | 199 | 0.032975 |
| 3 1 1 1 | 3 7 2 2 | 6 15 | 216 | 0.030647 |
| 1 1 3 1 | 8 1 1 2 | 15 9 | 135 | 0.033749 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.034726 |
| 1 1 3 1 | 1 7 1 2 | 8 15 | 218 | 0.030416 |
| 1 1 3 1 | 2 7 1 2 | 9 15 | 219 | 0.036265 |
| 3 2 1 2 | 2 1 2 1 | 5 17 | 245 | 0.033749 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.197840
Printed all double excitations greater than 0.029315
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 915
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 10
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2307728304 6.2796481535
2 0.6194402954 16.8558278745
3 0.7900717492 21.4989459198
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.997172625130702
@@ 3 2 -459.608505160093387
@@ 3 3 -459.437873706380458
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2239 %
Double Excitation Contribution (+/-): 0.1674 % / 0.6087 %
||T1||/||T2|| : 11.3070
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 | | 0.980582 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.040359 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | -0.022924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.199222
Printed all double excitations greater than 0.017619
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8973 %
Double Excitation Contribution (+/-): 0.3160 % / 0.7867 %
||T1||/||T2|| : 9.4703
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 | | 0.975576 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | 0.040036 |
| 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | -0.045964 |
| 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.026309 |
| 3 1 1 1 | 1 6 1 2 | 1 14 | (-) 196 | -0.021932 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.021431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.198894
Printed all double excitations greater than 0.021002
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4244 %
Double Excitation Contribution (+/-): 0.1373 % / 0.4384 %
||T1||/||T2|| : 13.1424
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 | | 0.978523 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 4 14 | (-) 199 | -0.015866 |
| 1 1 3 1 | 8 1 1 2 | 15 9 | (-) 135 | 0.016050 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.020318 |
| 3 2 1 2 | 2 1 2 1 | 5 17 | (-) 245 | 0.016050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.199424
Printed all double excitations greater than 0.015174
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 409
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.120
Start vector guessed from diagonal
... selected element no. 3
Start vector guessed from diagonal
... selected element no. 6
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8530953683 23.2139058335
2 0.8541913707 23.2437295775
3 0.9372203711 25.5030636070
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.374850087275775
@@ 4 2 -459.373754084820121
@@ 4 3 -459.290725084454948
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.2139 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5168 %
Double Excitation Contribution : 1.4832 %
||T1||/||T2|| : 8.1501
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 | | -0.701240 |
| 3 2 | 1 1 | 3 | | 0.701240 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.030401 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.030401 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.030401 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | -0.030401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.198511
Printed all double excitations greater than 0.024357
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.2437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4764 %
Double Excitation Contribution : 1.5236 %
||T1||/||T2|| : 8.0396
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 | | 0.701211 |
| 3 2 | 1 1 | 3 | | 0.701211 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.030403 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | 0.030403 |
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | -0.025352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.198471
Printed all double excitations greater than 0.024686
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.5031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3554 %
Double Excitation Contribution : 1.6446 %
||T1||/||T2|| : 7.7334
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 7 | | -0.700175 |
| 3 2 | 2 1 | 4 | | 0.700175 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 4 2 1 1 | 11 2 | 26 | -0.032002 |
| 1 2 3 1 | 8 2 1 1 | 15 2 | 30 | 0.032002 |
| 3 1 1 2 | 2 1 1 1 | 2 7 | 92 | -0.032002 |
| 3 1 1 2 | 2 6 1 1 | 2 12 | 167 | -0.032002 |
| 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | -0.025843 |
| 4 1 2 2 | 1 6 1 1 | 7 12 | 172 | -0.025843 |
| 1 1 3 2 | 4 2 1 1 | 11 8 | 116 | -0.025843 |
| 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | 0.025843 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.198349
Printed all double excitations greater than 0.025648
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 810
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.521
Start vector guessed from diagonal
... selected element no. 3
Start vector guessed from diagonal
... selected element no. 6
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8146485735 22.1677153307
2 0.8561546863 23.2971541130
3 0.8991728579 24.4677381076
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.413296881998008
@@ 4 2 -459.371790769203471
@@ 4 3 -459.328772597635805
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.1677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6255 %
Double Excitation Contribution (+/-): 0.0907 % / 0.2838 %
||T1||/||T2|| : 16.3102
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 | | 0.703897 |
| 3 2 | 1 1 | 3 | | 0.703897 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.014140 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.014140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.199625
Printed all double excitations greater than 0.012239
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.2972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5556 %
Double Excitation Contribution (+/-): 0.0853 % / 0.3591 %
||T1||/||T2|| : 14.9672
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 | | 0.704941 |
| 3 2 | 1 1 | 3 | | -0.704941 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.010372 |
| 3 2 1 1 | 1 1 2 1 | 4 1 | (-) 4 | -0.004169 |
| 3 2 1 1 | 2 1 2 1 | 5 1 | (-) 5 | 0.010058 |
| 3 2 1 1 | 1 2 2 1 | 4 2 | (-) 19 | 0.004614 |
| 3 2 1 1 | 1 1 1 2 | 1 4 | (-) 46 | -0.004169 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | (+) 47 | 0.005490 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | (-) 47 | 0.004614 |
| 3 2 1 1 | 1 1 2 2 | 4 4 | (-) 49 | 0.002743 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | (+) 61 | 0.005490 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | (-) 61 | 0.010058 |
| 4 2 2 1 | 1 1 1 1 | 7 1 | (-) 7 | 0.006387 |
| 4 2 2 1 | 1 2 1 2 | 7 5 | (-) 67 | 0.004270 |
| 1 2 3 1 | 1 1 1 1 | 8 1 | (-) 8 | 0.006686 |
| 1 2 3 1 | 2 1 1 1 | 9 1 | (-) 9 | 0.002773 |
| 1 2 3 1 | 4 1 1 1 | 11 1 | (-) 11 | -0.009014 |
| 1 2 3 1 | 5 1 1 1 | 12 1 | (-) 12 | 0.006197 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | (+) 15 | -0.006176 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | 0.009014 |
| 1 2 3 1 | 2 1 1 2 | 9 4 | (-) 54 | -0.002780 |
| 1 2 3 1 | 5 1 1 2 | 12 4 | (-) 57 | -0.002852 |
| 1 2 3 1 | 2 2 1 2 | 9 5 | (-) 69 | 0.006390 |
| 1 2 3 1 | 3 2 1 2 | 10 5 | (-) 70 | 0.005363 |
| 1 2 3 1 | 4 2 1 2 | 11 5 | (-) 71 | 0.002888 |
| 1 2 3 1 | 5 2 1 2 | 12 5 | (-) 72 | 0.002726 |
| 1 2 3 1 | 8 2 1 2 | 15 5 | (-) 75 | -0.002888 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (+) 91 | 0.006176 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.009014 |
| 3 1 1 2 | 2 1 2 1 | 5 7 | (-) 95 | -0.002888 |
| 3 1 1 2 | 1 2 1 1 | 1 8 | (-) 106 | 0.006387 |
| 3 1 1 2 | 2 2 2 1 | 5 8 | (-) 110 | 0.004270 |
| 3 1 1 2 | 1 3 1 1 | 1 9 | (-) 121 | 0.006686 |
| 3 1 1 2 | 1 4 1 1 | 1 10 | (-) 136 | 0.002773 |
| 3 1 1 2 | 1 4 2 1 | 4 10 | (-) 139 | -0.002780 |
| 3 1 1 2 | 2 4 2 1 | 5 10 | (-) 140 | 0.006390 |
| 3 1 1 2 | 2 5 2 1 | 5 11 | (-) 155 | 0.005363 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | (-) 166 | 0.009014 |
| 3 1 1 2 | 2 6 2 1 | 5 12 | (-) 170 | -0.002888 |
| 3 1 1 2 | 1 7 1 1 | 1 13 | (-) 181 | 0.006197 |
| 3 1 1 2 | 1 7 2 1 | 4 13 | (-) 184 | -0.002852 |
| 3 1 1 2 | 2 7 2 1 | 5 13 | (-) 185 | 0.002726 |
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.012766 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | 0.006236 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | 0.004633 |
| 4 1 2 2 | 1 4 1 1 | 7 10 | (+) 142 | -0.002709 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | (+) 157 | -0.007683 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | 0.003469 |
| 4 1 2 2 | 1 7 1 1 | 7 13 | (-) 187 | 0.004381 |
| 1 1 3 2 | 2 1 1 1 | 9 7 | (-) 99 | 0.005672 |
| 1 1 3 2 | 3 1 1 1 | 10 7 | (-) 100 | 0.005576 |
| 1 1 3 2 | 4 1 1 1 | 11 7 | (-) 101 | 0.006268 |
| 1 1 3 2 | 8 1 1 1 | 15 7 | (-) 105 | -0.011474 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.004633 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | 0.003469 |
| 1 1 3 2 | 5 2 1 1 | 12 8 | (-) 117 | 0.004381 |
| 1 1 3 2 | 1 3 1 1 | 8 9 | (-) 128 | -0.002854 |
| 1 1 3 2 | 2 3 1 1 | 9 9 | (-) 129 | 0.003834 |
| 1 1 3 2 | 3 3 1 1 | 10 9 | (-) 130 | 0.006548 |
| 1 1 3 2 | 5 3 1 1 | 12 9 | (-) 132 | 0.004213 |
| 1 1 3 2 | 1 4 1 1 | 8 10 | (+) 143 | -0.004115 |
| 1 1 3 2 | 1 4 1 1 | 8 10 | (-) 143 | 0.003834 |
| 1 1 3 2 | 3 4 1 1 | 10 10 | (-) 145 | -0.003794 |
| 1 1 3 2 | 4 4 1 1 | 11 10 | (-) 146 | -0.005672 |
| 1 1 3 2 | 8 4 1 1 | 15 10 | (-) 150 | 0.005672 |
| 1 1 3 2 | 1 5 1 1 | 8 11 | (+) 158 | -0.004607 |
| 1 1 3 2 | 1 5 1 1 | 8 11 | (-) 158 | 0.006548 |
| 1 1 3 2 | 2 5 1 1 | 9 11 | (-) 159 | -0.003794 |
| 1 1 3 2 | 3 5 1 1 | 10 11 | (-) 160 | -0.004353 |
| 1 1 3 2 | 4 5 1 1 | 11 11 | (-) 161 | -0.005576 |
| 1 1 3 2 | 8 5 1 1 | 15 11 | (-) 165 | 0.005576 |
| 1 1 3 2 | 2 6 1 1 | 9 12 | (-) 174 | 0.005672 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | (-) 175 | 0.005576 |
| 1 1 3 2 | 4 6 1 1 | 11 12 | (-) 176 | 0.011474 |
| 1 1 3 2 | 8 6 1 1 | 15 12 | (-) 180 | -0.006268 |
| 1 1 3 2 | 1 7 1 1 | 8 13 | (+) 188 | -0.004014 |
| 1 1 3 2 | 1 7 1 1 | 8 13 | (-) 188 | 0.004213 |
| 1 1 3 2 | 2 7 1 1 | 9 13 | (+) 189 | 0.004266 |
| 1 1 3 2 | 3 7 1 1 | 10 13 | (+) 190 | 0.004704 |
| 1 1 3 2 | 5 7 1 1 | 12 13 | (-) 192 | 0.003972 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 242 | 0.009126 |
| 4 1 1 1 | 1 6 2 1 | 2 6 | (-) 267 | 0.003259 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | (+) 274 | -0.006176 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 274 | -0.009126 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 282 | 0.003259 |
| 4 1 1 1 | 1 5 1 2 | 1 13 | (+) 322 | -0.003064 |
| 4 1 1 1 | 1 5 1 2 | 1 13 | (-) 322 | 0.004346 |
| 4 1 1 1 | 1 5 2 2 | 2 13 | (+) 323 | -0.004103 |
| 4 1 1 1 | 1 5 2 2 | 2 13 | (-) 323 | 0.003935 |
| 4 1 1 1 | 1 6 2 2 | 2 14 | (-) 331 | -0.002686 |
| 4 1 1 1 | 1 7 1 2 | 1 15 | (+) 338 | 0.003021 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | (+) 339 | 0.005103 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | (+) 346 | -0.004290 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | (-) 346 | 0.004002 |
| 3 1 2 1 | 2 3 1 1 | 4 3 | (-) 245 | -0.009126 |
| 3 1 2 1 | 3 6 1 1 | 5 6 | (-) 270 | 0.003723 |
| 3 1 2 1 | 3 7 1 1 | 5 7 | (+) 278 | -0.003319 |
| 3 1 2 1 | 3 7 1 1 | 5 7 | (-) 278 | 0.005577 |
| 3 1 2 1 | 3 8 1 1 | 5 8 | (-) 286 | 0.010755 |
| 3 1 2 1 | 1 1 1 2 | 3 9 | (-) 292 | -0.003183 |
| 3 1 2 1 | 1 2 1 2 | 3 10 | (+) 300 | -0.003391 |
| 3 1 2 1 | 3 2 1 2 | 5 10 | (+) 302 | -0.004430 |
| 3 1 2 1 | 3 6 1 2 | 5 14 | (-) 334 | -0.004162 |
| 3 1 2 1 | 1 7 1 2 | 3 15 | (+) 340 | -0.006176 |
| 3 1 2 1 | 1 7 1 2 | 3 15 | (-) 340 | -0.009126 |
| 3 1 2 1 | 1 8 1 2 | 3 16 | (-) 348 | 0.003259 |
| 2 1 3 1 | 2 5 1 1 | 7 5 | (-) 264 | -0.003259 |
| 2 1 3 1 | 1 6 1 1 | 6 6 | (+) 271 | 0.003816 |
| 2 1 3 1 | 2 6 1 1 | 7 6 | (+) 272 | -0.003021 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | (+) 273 | -0.005103 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | (+) 280 | 0.004290 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | (-) 280 | -0.004002 |
| 2 1 3 1 | 1 2 1 2 | 6 10 | (+) 303 | -0.003510 |
| 2 1 3 1 | 3 2 1 2 | 8 10 | (+) 305 | -0.004560 |
| 2 1 3 1 | 2 3 1 2 | 7 11 | (-) 312 | -0.004863 |
| 2 1 3 1 | 2 6 1 2 | 7 14 | (-) 336 | -0.003723 |
| 2 1 3 1 | 3 6 1 2 | 8 14 | (+) 337 | -0.003816 |
| 2 1 3 1 | 2 7 1 2 | 7 15 | (+) 344 | 0.003319 |
| 2 1 3 1 | 2 7 1 2 | 7 15 | (-) 344 | -0.005577 |
| 4 2 1 2 | 1 1 2 1 | 2 17 | (-) 355 | -0.010755 |
| 4 2 1 2 | 1 3 2 1 | 2 19 | (+) 371 | 0.004560 |
| 3 2 2 2 | 3 1 1 1 | 5 17 | (-) 358 | 0.003183 |
| 3 2 2 2 | 3 2 1 1 | 5 18 | (+) 366 | 0.003391 |
| 2 2 3 2 | 2 2 1 1 | 7 18 | (+) 368 | 0.004430 |
| 2 2 3 2 | 3 2 1 1 | 8 18 | (+) 369 | 0.003510 |
| 2 2 3 2 | 1 3 1 1 | 6 19 | (-) 375 | 0.004863 |
| 3 3 2 3 | 1 2 1 1 | 3 21 | (+) 388 | 0.003064 |
| 3 3 2 3 | 1 2 1 1 | 3 21 | (-) 388 | -0.004346 |
| 3 3 2 3 | 2 2 1 1 | 4 21 | (+) 389 | 0.004103 |
| 3 3 2 3 | 2 2 1 1 | 4 21 | (-) 389 | -0.003935 |
| 3 3 2 3 | 2 3 1 1 | 4 22 | (-) 397 | 0.004162 |
| 2 3 3 3 | 2 3 1 1 | 7 22 | (-) 400 | 0.002686 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9989
Printed all single excitations greater than 0.199555
Printed all double excitations greater than 0.002667
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.4677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6089 %
Double Excitation Contribution (+/-): 0.0888 % / 0.3022 %
||T1||/||T2|| : 15.9597
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 7 | | 0.700963 |
| 3 2 | 2 1 | 4 | | 0.700963 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | -0.015222 |
| 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | 0.015222 |
| 4 1 2 2 | 1 6 1 1 | 7 12 | (-) 172 | -0.012619 |
| 1 1 3 2 | 4 2 1 1 | 11 8 | (-) 116 | -0.012619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.199609
Printed all double excitations greater than 0.012507
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 : -460.2279454555385882
Iter. 1: Coupled cluster CCSD energy : -460.2409183515426321
Iter. 2: Coupled cluster CCSD energy : -460.2442777340480120
Iter. 3: Coupled cluster CCSD energy : -460.2444942157143828
Iter. 4: Coupled cluster CCSD energy : -460.2444965631094078
Iter. 5: Coupled cluster CCSD energy : -460.2444870440069735
Iter. 6: Coupled cluster CCSD energy : -460.2444877759469932
Iter. 7: Coupled cluster CCSD energy : -460.2444877114539281
Iter. 8: Coupled cluster CCSD energy : -460.2444876494164987
Iter. 9: Coupled cluster CCSD energy : -460.2444876552642654
CCSD energy converged to within 0.10D-07 is -460.244487655264
Final 2-norm of the CC vector function: 5.07971505D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0781594409
Total RSTAR energy: -460.2279454555
Total CCSD energy: -460.2444876553
+--------------------------------------------+
! 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 0.4412658941 12.0074557838
2 0.7020241489 19.1030488403
3 0.7968304910 21.6828606415
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.803221761137308
@@ 1 2 -459.542463506367824
@@ 1 3 -459.447657164238024
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0275 %
Double Excitation Contribution : 3.9725 %
||T1||/||T2|| : 4.9166
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 | | 0.967120 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | -0.046965 |
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.095604 |
| 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.056504 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | 0.042038 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | 0.042038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.195987
Printed all double excitations greater than 0.039862
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1030 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 65.4318 %
Double Excitation Contribution : 34.5682 %
||T1||/||T2|| : 1.3758
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 | | -0.769606 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | -0.119266 |
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.201106 |
| 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | 0.173998 |
| 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.251541 |
| 1 1 2 2 | 2 1 1 1 | 8 7 | 288 | -0.131599 |
| 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.251547 |
| 1 1 3 3 | 2 1 1 1 | 9 8 | 417 | -0.131601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9157
Printed all single excitations greater than 0.161780
Printed all double excitations greater than 0.117589
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.6829 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1678 %
Double Excitation Contribution : 5.8322 %
||T1||/||T2|| : 4.0182
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 | | 0.926989 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | 0.130112 |
| 1 1 1 1 | 4 1 2 2 | 12 9 | 75 | 0.054425 |
| 1 1 1 1 | 6 1 2 2 | 14 9 | 100 | -0.065207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9399
Printed all single excitations greater than 0.194080
Printed all double excitations greater than 0.048300
--------------------------
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 0.3043805966 8.2826173609
2 0.6857147591 18.6592477694
3 0.6995421731 19.0355108443
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.940107058636954
@@ 1 2 -459.558772896122434
@@ 1 3 -459.544945482129094
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3952 %
Double Excitation Contribution (+/-): 0.1149 % / 0.4900 %
||T1||/||T2|| : 12.8192
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 | | 0.966396 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.020960 |
| 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.024821 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.019902 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.019902 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.199394
Printed all double excitations greater than 0.015554
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.6592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7002 %
Double Excitation Contribution (+/-): 0.0932 % / 2.2066 %
||T1||/||T2|| : 6.5178
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 | | -0.766180 |
| 1 1 | 2 2 | 10 | | 0.482843 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.045608 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.031080 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.031080 |
| 1 2 2 1 | 1 2 1 2 | 7 5 | (-) 279 | 0.034668 |
| 1 1 2 2 | 5 1 1 1 | 11 7 | (-) 315 | 0.040333 |
| 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | -0.040333 |
| 1 3 3 1 | 1 2 1 2 | 8 5 | (-) 406 | 0.034668 |
| 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | 0.040333 |
| 1 1 3 3 | 5 1 1 1 | 12 8 | (-) 447 | -0.040333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9127
Printed all single excitations greater than 0.197687
Printed all double excitations greater than 0.030330
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6234 %
Double Excitation Contribution (+/-): 0.1497 % / 1.2269 %
||T1||/||T2|| : 8.4643
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 | | 0.389957 |
| 1 1 | 2 2 | 10 | | 0.858539 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | -0.046050 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | 0.023635 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | 0.023635 |
| 1 1 2 2 | 5 1 1 1 | 11 7 | (-) 315 | -0.024395 |
| 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | 0.024395 |
| 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | -0.024395 |
| 1 1 3 3 | 5 1 1 1 | 12 8 | (-) 447 | 0.024395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9459
Printed all single excitations greater than 0.198619
Printed all double excitations greater than 0.023465
*******************************************************************************
--------------------------
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 0.2490741151 6.7776514423
2 0.6327842417 17.2189351236
3 0.7783248287 21.1792959551
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.995413540178845
@@ 2 2 -459.611703413538748
@@ 2 3 -459.466162826519906
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1823 %
Double Excitation Contribution : 5.8177 %
||T1||/||T2|| : 4.0236
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 | | 0.959612 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.155160 |
| 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | 0.067885 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | 0.051250 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.194095
Printed all double excitations greater than 0.048240
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8190 %
Double Excitation Contribution : 6.1810 %
||T1||/||T2|| : 3.8960
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 | | 0.955680 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | 0.052732 |
| 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.057180 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | 0.058302 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | 0.137818 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | 0.074433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.193720
Printed all double excitations greater than 0.049723
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.1793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.1744 %
Double Excitation Contribution : 84.8256 %
||T1||/||T2|| : 0.4230
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 | | 0.159074 |
| 1 2 | 2 1 | 8 | | 0.078477 |
| 1 2 | 3 1 | 9 | | 0.315969 |
| 1 2 | 6 1 | 12 | | 0.116446 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.848330 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | -0.200552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9512
Printed all single excitations greater than 0.077909
Printed all double excitations greater than 0.184202
*******************************************************************************
--------------------------
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 0.2274633289 6.1895920373
2 0.6141207376 16.7110753420
3 0.7267490695 19.7758481549
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.017024326331864
@@ 2 2 -459.630366917670017
@@ 2 3 -459.517738585745292
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7235 %
Double Excitation Contribution (+/-): 0.1411 % / 1.1354 %
||T1||/||T2|| : 8.7941
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 | | 0.977376 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.065523 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | -0.024959 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | -0.025784 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.198719
Printed all double excitations greater than 0.022597
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4011 %
Double Excitation Contribution (+/-): 0.2802 % / 1.3187 %
||T1||/||T2|| : 7.8450
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 | | 0.971944 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 2 2 | 5 11 | (-) 155 | -0.027591 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | (+) 163 | 0.037269 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | -0.069114 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | -0.034008 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.198395
Printed all double excitations greater than 0.025289
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.7995 %
Double Excitation Contribution (+/-): 1.6817 % / 71.5188 %
||T1||/||T2|| : 0.6051
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 | | 0.214373 |
| 1 2 | 3 1 | 9 | | 0.374003 |
| 1 2 | 6 1 | 12 | | 0.230193 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.782138 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | 0.177185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9391
Printed all single excitations greater than 0.103536
Printed all double excitations greater than 0.171115
*******************************************************************************
--------------------------
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 0.2490741151 6.7776514423
2 0.6327842417 17.2189351236
3 0.7783248287 21.1792959551
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.995413540178845
@@ 3 2 -459.611703413538748
@@ 3 3 -459.466162826519962
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1823 %
Double Excitation Contribution : 5.8177 %
||T1||/||T2|| : 4.0236
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 | | 0.959612 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | 0.067885 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.155160 |
| 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | 0.051250 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.194095
Printed all double excitations greater than 0.048240
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8190 %
Double Excitation Contribution : 6.1810 %
||T1||/||T2|| : 3.8960
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 | | 0.955680 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | 0.137818 |
| 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.074433 |
| 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | 0.057180 |
| 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | 0.058302 |
| 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | 0.052732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.193720
Printed all double excitations greater than 0.049723
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.1793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.1744 %
Double Excitation Contribution : 84.8256 %
||T1||/||T2|| : 0.4230
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 | | 0.159074 |
| 1 3 | 2 1 | 9 | | 0.078477 |
| 1 3 | 3 1 | 10 | | 0.315969 |
| 1 3 | 6 1 | 13 | | 0.116446 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | -0.200552 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.848330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9512
Printed all single excitations greater than 0.077909
Printed all double excitations greater than 0.184202
*******************************************************************************
--------------------------
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 0.2274633289 6.1895920373
2 0.6141207376 16.7110753420
3 0.7267490695 19.7758481549
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.017024326331864
@@ 3 2 -459.630366917670074
@@ 3 3 -459.517738585745292
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7235 %
Double Excitation Contribution (+/-): 0.1411 % / 1.1354 %
||T1||/||T2|| : 8.7941
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 | | 0.977376 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.065523 |
| 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | -0.024959 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | -0.025784 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.198719
Printed all double excitations greater than 0.022597
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4011 %
Double Excitation Contribution (+/-): 0.2802 % / 1.3187 %
||T1||/||T2|| : 7.8450
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 | | 0.971944 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | 0.037269 |
| 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | -0.069114 |
| 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.034008 |
| 1 1 3 1 | 5 4 1 2 | 12 12 | (-) 177 | -0.027591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.198395
Printed all double excitations greater than 0.025289
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.7995 %
Double Excitation Contribution (+/-): 1.6817 % / 71.5188 %
||T1||/||T2|| : 0.6051
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 | | 0.214373 |
| 1 3 | 3 1 | 10 | | 0.374003 |
| 1 3 | 6 1 | 13 | | 0.230193 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | 0.177185 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.782138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9391
Printed all single excitations greater than 0.103536
Printed all double excitations greater than 0.171115
*******************************************************************************
--------------------------
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 0.7591058827 20.6563218295
2 0.8453029646 23.0018637423
3 0.8494507692 23.1147312469
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.485381772588710
@@ 4 2 -459.399184690710683
@@ 4 3 -459.395036886109608
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.6563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9738 %
Double Excitation Contribution : 98.0262 %
||T1||/||T2|| : 0.1419
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 | | -0.088108 |
| 2 3 | 2 1 | 7 | | -0.045727 |
| 3 2 | 1 1 | 3 | | -0.088108 |
| 3 2 | 2 1 | 4 | | -0.045727 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.922133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9328
Printed all single excitations greater than 0.028098
Printed all double excitations greater than 0.198016
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8873 %
Double Excitation Contribution : 3.1127 %
||T1||/||T2|| : 5.5791
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 | | -0.695766 |
| 3 2 | 1 1 | 3 | | 0.695766 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.038462 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.038462 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.038462 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | -0.038462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.196863
Printed all double excitations greater than 0.035286
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3329 %
Double Excitation Contribution : 3.6671 %
||T1||/||T2|| : 5.1254
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 | | 0.693068 |
| 3 2 | 1 1 | 3 | | 0.693068 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.092733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.196299
Printed all double excitations greater than 0.038299
*******************************************************************************
--------------------------
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 0.7042930576 19.1647889857
2 0.8098386272 22.0368300329
3 0.8483046264 23.0835431165
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.540194597705124
@@ 4 2 -459.434649028060221
@@ 4 3 -459.396183028846679
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.1648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.5034 %
Double Excitation Contribution (+/-): 0.3897 % / 96.1069 %
||T1||/||T2|| : 0.1905
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 | | -0.113044 |
| 2 3 | 2 1 | 7 | | -0.068570 |
| 3 2 | 1 1 | 3 | | 0.113044 |
| 3 2 | 2 1 | 4 | | 0.068570 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.913426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9324
Printed all single excitations greater than 0.037435
Printed all double excitations greater than 0.196465
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0368 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3174 %
Double Excitation Contribution (+/-): 0.0996 % / 0.5830 %
||T1||/||T2|| : 12.0624
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 | | 0.703249 |
| 3 2 | 1 1 | 3 | | 0.703249 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.018414 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.018414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.199316
Printed all double excitations greater than 0.016524
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0835 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0241 %
Double Excitation Contribution (+/-): 0.1409 % / 0.8350 %
||T1||/||T2|| : 10.0731
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 | | 0.702927 |
| 3 2 | 1 1 | 3 | | -0.702927 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.030042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.199022
Printed all double excitations greater than 0.019758
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 : -460.2444876552642654
Iter. 1: Coupled cluster CC3 energy : -460.2468584143935004
Iter. 2: Coupled cluster CC3 energy : -460.2470547698793553
Iter. 3: Coupled cluster CC3 energy : -460.2471295774134319
Iter. 4: Coupled cluster CC3 energy : -460.2471317606661501
Iter. 5: Coupled cluster CC3 energy : -460.2471299254809765
Iter. 6: Coupled cluster CC3 energy : -460.2471294093245433
Iter. 7: Coupled cluster CC3 energy : -460.2471292796042235
Iter. 8: Coupled cluster CC3 energy : -460.2471292924063846
Iter. 9: Coupled cluster CC3 energy : -460.2471292946333961
CC3 energy converged to within 0.10D-07 is -460.247129294633
Final 2-norm of the CC vector function: 8.95159426D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0781594409
Total RSTAR energy: -460.2444876553
Total CC3 energy: -460.2471292946
+--------------------------------------------+
! 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= 0.796830
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4381172552 11.9217769603
2 0.6638639516 18.0646570512
3 0.7747908435 21.0831313237
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.809012039430229
@@ 1 2 -459.583265342994707
@@ 1 3 -459.472338451174721
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4699 %
Double Excitation Contribution : 4.5301 %
||T1||/||T2|| : 4.5907
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 | | 0.964337 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | -0.045765 |
| 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | -0.049566 |
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.108928 |
| 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.059365 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | 0.044104 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | 0.044104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.195417
Printed all double excitations greater than 0.042568
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.0647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 42.4620 %
Double Excitation Contribution : 57.5380 %
||T1||/||T2|| : 0.8591
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 | | -0.614854 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.240904 |
| 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | 0.168824 |
| 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.403083 |
| 1 1 2 2 | 2 1 1 1 | 8 7 | 288 | -0.166658 |
| 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.403098 |
| 1 1 3 3 | 2 1 1 1 | 9 8 | 417 | -0.166663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9193
Printed all single excitations greater than 0.130326
Printed all double excitations greater than 0.151708
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.0831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 48.6770 %
Double Excitation Contribution : 51.3230 %
||T1||/||T2|| : 0.9739
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 | | -0.631682 |
| 1 1 | 2 2 | 10 | | 0.186310 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.220213 |
| 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | 0.220226 |
| 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | 0.372532 |
| 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | 0.372873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8992
Printed all single excitations greater than 0.139538
Printed all double excitations greater than 0.143280
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= 0.774791
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.438156 11.922835
2 0.664373 18.078503
3 0.668191 18.182400
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= 0.668191
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.438332 11.927607
2 0.666649 18.140451
3 0.672602 18.302441
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= 0.672602
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.438326 11.927447
2 0.666562 18.138062
3 0.672433 18.297843
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= 0.672433
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.438326 11.927453
2 0.666564 18.138123
3 0.672439 18.298001
Converged root to diff. -0.000006 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.574690106406024
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4993 %
Double Excitation Contribution : 4.5007 %
||T1||/||T2|| : 4.6064
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 | | 0.964490 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | -0.045367 |
| 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | -0.049436 |
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.108279 |
| 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.059266 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | 0.044008 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | 0.044008 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.195447
Printed all double excitations greater than 0.042430
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 43.8762 %
Double Excitation Contribution : 56.1238 %
||T1||/||T2|| : 0.8842
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 | | -0.625296 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.239726 |
| 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | 0.170316 |
| 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.394149 |
| 1 1 2 2 | 2 1 1 1 | 8 7 | 288 | -0.165813 |
| 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.394149 |
| 1 1 3 3 | 2 1 1 1 | 9 8 | 417 | -0.165813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9182
Printed all single excitations greater than 0.132478
Printed all double excitations greater than 0.149832
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8933 %
Double Excitation Contribution : 99.1067 %
||T1||/||T2|| : 0.0949
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 17 | | -0.050702 |
| 2 2 | 2 1 | 18 | | -0.043348 |
| 3 3 | 1 1 | 20 | | 0.050702 |
| 3 3 | 2 1 | 21 | | 0.043349 |
+-----------------------------------------------------------------------------+
| 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | 0.636323 |
| 1 1 2 2 | 2 1 1 1 | 8 7 | 288 | 0.214678 |
| 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.636324 |
| 1 1 3 3 | 2 1 1 1 | 9 8 | 417 | -0.214678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.018903
Printed all double excitations greater than 0.199105
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= 0.666564
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.438334 11.927669
2 0.666682 18.141330
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= 0.666682
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.438334 11.927665
2 0.666680 18.141288
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.580449223123082
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9277 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4999 %
Double Excitation Contribution : 4.5001 %
||T1||/||T2|| : 4.6067
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 | | 0.964493 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | -0.045358 |
| 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | -0.049435 |
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.108266 |
| 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.059265 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | 0.044007 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | 0.044007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.195448
Printed all double excitations greater than 0.042427
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 43.9310 %
Double Excitation Contribution : 56.0690 %
||T1||/||T2|| : 0.8852
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 | | -0.625698 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.239598 |
| 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | 0.170337 |
| 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.393812 |
| 1 1 2 2 | 2 1 1 1 | 8 7 | 288 | -0.165831 |
| 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.393812 |
| 1 1 3 3 | 2 1 1 1 | 9 8 | 417 | -0.165831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9182
Printed all single excitations greater than 0.132561
Printed all double excitations greater than 0.149759
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.438334
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.438677 11.937008
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.438677
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.438677 11.936998
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.808452669685721
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5478 %
Double Excitation Contribution : 4.4522 %
||T1||/||T2|| : 4.6326
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 | | 0.964740 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | -0.044794 |
| 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | -0.049245 |
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.107068 |
| 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.059088 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | 0.043859 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | 0.043859 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.195497
Printed all double excitations greater than 0.042201
--------------------------
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= 0.699542
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3040404836 8.2733624158
2 0.6823725521 18.5683016900
3 0.6981154991 18.9966890697
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.943088810990275
@@ 1 2 -459.564756742517034
@@ 1 3 -459.549013795506994
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3474 %
Double Excitation Contribution (+/-): 0.1206 % / 0.5321 %
||T1||/||T2|| : 12.3378
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 | | 0.966458 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.023054 |
| 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.026271 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.020609 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.020609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.199346
Printed all double excitations greater than 0.016157
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1295 %
Double Excitation Contribution (+/-): 0.1079 % / 2.7626 %
||T1||/||T2|| : 5.8170
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 | | -0.786636 |
| 1 1 | 2 2 | 10 | | 0.440064 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.054127 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.035131 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.035131 |
| 1 2 2 1 | 1 2 1 2 | 7 5 | (-) 279 | 0.037484 |
| 1 1 2 2 | 5 1 1 1 | 11 7 | (-) 315 | 0.045549 |
| 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | -0.045549 |
| 1 3 3 1 | 1 2 1 2 | 8 5 | (-) 406 | 0.037484 |
| 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | 0.045549 |
| 1 1 3 3 | 5 1 1 1 | 12 8 | (-) 447 | -0.045549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9105
Printed all single excitations greater than 0.197109
Printed all double excitations greater than 0.033885
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9967 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4401 %
Double Excitation Contribution (+/-): 0.1694 % / 1.3906 %
||T1||/||T2|| : 7.9438
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 | | 0.370736 |
| 1 1 | 2 2 | 10 | | 0.868804 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | -0.051268 |
| 1 1 2 2 | 5 1 1 1 | 11 7 | (-) 315 | -0.025637 |
| 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | 0.025637 |
| 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | -0.025637 |
| 1 1 3 3 | 5 1 1 1 | 12 8 | (-) 447 | 0.025637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9474
Printed all single excitations greater than 0.198434
Printed all double excitations greater than 0.024980
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= 0.698115
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.304041 8.273370
2 0.682372 18.568298
3 0.698115 18.996677
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.549014241155419
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3474 %
Double Excitation Contribution (+/-): 0.1206 % / 0.5321 %
||T1||/||T2|| : 12.3378
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 | | 0.966458 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.023054 |
| 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.026271 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.020609 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.020609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.199346
Printed all double excitations greater than 0.016157
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1294 %
Double Excitation Contribution (+/-): 0.1079 % / 2.7628 %
||T1||/||T2|| : 5.8168
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 | | -0.786663 |
| 1 1 | 2 2 | 10 | | 0.440003 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.054128 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.035132 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.035132 |
| 1 2 2 1 | 1 2 1 2 | 7 5 | (-) 279 | 0.037486 |
| 1 1 2 2 | 5 1 1 1 | 11 7 | (-) 315 | 0.045551 |
| 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | -0.045551 |
| 1 3 3 1 | 1 2 1 2 | 8 5 | (-) 406 | 0.037486 |
| 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | 0.045551 |
| 1 1 3 3 | 5 1 1 1 | 12 8 | (-) 447 | -0.045551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9105
Printed all single excitations greater than 0.197108
Printed all double excitations greater than 0.033886
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9967 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4402 %
Double Excitation Contribution (+/-): 0.1694 % / 1.3904 %
||T1||/||T2|| : 7.9442
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 | | 0.370689 |
| 1 1 | 2 2 | 10 | | 0.868830 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | -0.051266 |
| 1 1 2 2 | 5 1 1 1 | 11 7 | (-) 315 | -0.025634 |
| 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | 0.025634 |
| 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | -0.025634 |
| 1 1 3 3 | 5 1 1 1 | 12 8 | (-) 447 | 0.025634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9474
Printed all single excitations greater than 0.198434
Printed all double excitations greater than 0.024978
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= 0.682372
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.304045 8.273481
2 0.682398 18.569007
Converged root to diff. -0.000026 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.564730805694012
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2735 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3474 %
Double Excitation Contribution (+/-): 0.1206 % / 0.5320 %
||T1||/||T2|| : 12.3384
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 | | 0.966459 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.023050 |
| 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.026271 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.020608 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.020608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.199346
Printed all double excitations greater than 0.016157
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1318 %
Double Excitation Contribution (+/-): 0.1077 % / 2.7605 %
||T1||/||T2|| : 5.8193
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 | | -0.786695 |
| 1 1 | 2 2 | 10 | | 0.439979 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.054088 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.035118 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.035118 |
| 1 2 2 1 | 1 2 1 2 | 7 5 | (-) 279 | 0.037465 |
| 1 1 2 2 | 5 1 1 1 | 11 7 | (-) 315 | 0.045534 |
| 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | -0.045534 |
| 1 3 3 1 | 1 2 1 2 | 8 5 | (-) 406 | 0.037465 |
| 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | 0.045534 |
| 1 1 3 3 | 5 1 1 1 | 12 8 | (-) 447 | -0.045534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9105
Printed all single excitations greater than 0.197111
Printed all double excitations greater than 0.033872
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.304045
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.304245 8.278931
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.304245
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.304245 8.278930
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.942884206427095
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3537 %
Double Excitation Contribution (+/-): 0.1198 % / 0.5266 %
||T1||/||T2|| : 12.3985
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 | | 0.966457 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.022752 |
| 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.026087 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.020521 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.020521 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.199353
Printed all double excitations greater than 0.016079
*******************************************************************************
--------------------------
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= 0.778325
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2452175276 6.6727083576
2 0.6296679654 17.1341369303
3 0.7216801009 19.6379145024
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.001911767066986
@@ 2 2 -459.617461329265893
@@ 2 3 -459.525449193730367
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0147 %
Double Excitation Contribution : 6.9853 %
||T1||/||T2|| : 3.6491
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 | | 0.953116 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.179985 |
| 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | 0.072379 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | 0.056502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.192888
Printed all double excitations greater than 0.052859
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6143 %
Double Excitation Contribution : 7.3857 %
||T1||/||T2|| : 3.5412
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 | | 0.948949 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | 0.055737 |
| 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.061558 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | 0.061313 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | 0.163005 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | 0.080347 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.192473
Printed all double excitations greater than 0.054353
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.1110 %
Double Excitation Contribution : 92.8890 %
||T1||/||T2|| : 0.2767
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 | | 0.171767 |
| 1 2 | 2 1 | 8 | | 0.090605 |
| 1 2 | 3 1 | 9 | | 0.138033 |
| 1 2 | 6 1 | 12 | | 0.105548 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.902058 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | -0.194671 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.053333
Printed all double excitations greater than 0.192758
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= 0.721680
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.245310 6.675227
2 0.629713 17.135353
3 0.723077 19.675914
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= 0.723077
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.245308 6.675175
2 0.629713 17.135361
3 0.723043 19.674990
Converged root to diff. 0.000034 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.524086707887079
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0448 %
Double Excitation Contribution : 6.9552 %
||T1||/||T2|| : 3.6576
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 | | 0.953286 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.179337 |
| 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | 0.072302 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | 0.056399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.192919
Printed all double excitations greater than 0.052745
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6427 %
Double Excitation Contribution : 7.3573 %
||T1||/||T2|| : 3.5485
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 | | 0.949110 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | 0.055679 |
| 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.061441 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | 0.061335 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | 0.162372 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | 0.080236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.192502
Printed all double excitations greater than 0.054249
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.1536 %
Double Excitation Contribution : 92.8464 %
||T1||/||T2|| : 0.2776
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 | | 0.171570 |
| 1 2 | 2 1 | 8 | | 0.090212 |
| 1 2 | 3 1 | 9 | | 0.139559 |
| 1 2 | 6 1 | 12 | | 0.105926 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.901450 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | -0.195210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.053493
Printed all double excitations greater than 0.192714
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= 0.629713
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.245452 6.679102
2 0.629790 17.137449
Converged root to diff. -0.000077 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.617339594945292
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0919 %
Double Excitation Contribution : 6.9081 %
||T1||/||T2|| : 3.6709
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 | | 0.953551 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.178333 |
| 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | 0.072154 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | 0.056223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.192968
Printed all double excitations greater than 0.052567
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6863 %
Double Excitation Contribution : 7.3137 %
||T1||/||T2|| : 3.5599
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 | | 0.949352 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | 0.055594 |
| 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.061288 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | 0.061358 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | 0.161353 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | 0.080063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.192547
Printed all double excitations greater than 0.054088
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.245452
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.245991 6.693752
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.245991
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.245990 6.693736
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -460.001139016520028
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2503 %
Double Excitation Contribution : 6.7497 %
||T1||/||T2|| : 3.7169
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 | | 0.954441 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.174952 |
| 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | 0.071654 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | 0.055628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.193132
Printed all double excitations greater than 0.051960
*******************************************************************************
--------------------------
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= 0.726749
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2247512148 6.1157916588
2 0.6117010625 16.6452326346
3 0.6697445861 18.2246772541
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.022378079788268
@@ 2 2 -459.635428232085587
@@ 2 3 -459.577384708563670
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1158 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4900 %
Double Excitation Contribution (+/-): 0.1549 % / 1.3551 %
||T1||/||T2|| : 8.0762
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 | | 0.975715 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.076438 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | -0.027447 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | -0.027277 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.198484
Printed all double excitations greater than 0.024576
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0149 %
Double Excitation Contribution (+/-): 0.3891 % / 1.5960 %
||T1||/||T2|| : 7.0268
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 | | 0.969779 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 2 2 | 5 11 | (-) 155 | -0.029452 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | (+) 163 | 0.047533 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | -0.081332 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | -0.037276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.198005
Printed all double excitations greater than 0.028179
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.2837 %
Double Excitation Contribution (+/-): 1.6960 % / 80.0202 %
||T1||/||T2|| : 0.4730
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 | | 0.241654 |
| 1 2 | 2 1 | 8 | | 0.126969 |
| 1 2 | 3 1 | 9 | | 0.229216 |
| 1 2 | 6 1 | 12 | | 0.210958 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.839296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9359
Printed all single excitations greater than 0.085519
Printed all double excitations greater than 0.180794
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= 0.669745
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.224817 6.117589
2 0.611732 16.646081
3 0.671117 18.262035
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= 0.671117
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.224817 6.117572
2 0.611735 16.646144
3 0.671086 18.261174
Converged root to diff. 0.000032 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.576043479466875
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4961 %
Double Excitation Contribution (+/-): 0.1545 % / 1.3494 %
||T1||/||T2|| : 8.0928
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 | | 0.975761 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.076142 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | -0.027393 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | -0.027251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.198490
Printed all double excitations greater than 0.024527
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0244 %
Double Excitation Contribution (+/-): 0.3858 % / 1.5898 %
||T1||/||T2|| : 7.0440
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 | | 0.969838 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 2 2 | 5 11 | (-) 155 | -0.029428 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | (+) 163 | 0.047248 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | -0.081057 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | -0.037209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.198015
Printed all double excitations greater than 0.028111
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.3495 %
Double Excitation Contribution (+/-): 1.7012 % / 79.9493 %
||T1||/||T2|| : 0.4741
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 | | 0.241294 |
| 1 2 | 2 1 | 8 | | 0.126121 |
| 1 2 | 3 1 | 9 | | 0.230621 |
| 1 2 | 6 1 | 12 | | 0.211566 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.838566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9356
Printed all single excitations greater than 0.085673
Printed all double excitations greater than 0.180721
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= 0.611735
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.224885 6.119421
2 0.611769 16.647081
Converged root to diff. -0.000034 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.635360321797634
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5011 %
Double Excitation Contribution (+/-): 0.1541 % / 1.3448 %
||T1||/||T2|| : 8.1066
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 | | 0.975803 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.075935 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | -0.027359 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | -0.027205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.198495
Printed all double excitations greater than 0.024486
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6471 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0344 %
Double Excitation Contribution (+/-): 0.3825 % / 1.5831 %
||T1||/||T2|| : 7.0623
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 | | 0.969900 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 2 2 | 5 11 | (-) 155 | -0.029400 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | (+) 163 | 0.046948 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | -0.080757 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | -0.037145 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.198025
Printed all double excitations greater than 0.028040
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.224885
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.225293 6.130539
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.225293
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.225293 6.130537
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -460.021836186316193
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1305 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5352 %
Double Excitation Contribution (+/-): 0.1523 % / 1.3125 %
||T1||/||T2|| : 8.2018
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 | | 0.976046 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.074297 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | -0.027060 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | -0.026996 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.198530
Printed all double excitations greater than 0.024206
*******************************************************************************
--------------------------
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= 0.778325
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2452175276 6.6727083576
2 0.6296679654 17.1341369303
3 0.7216801009 19.6379145024
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.001911767066986
@@ 3 2 -459.617461329265893
@@ 3 3 -459.525449193730367
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0147 %
Double Excitation Contribution : 6.9853 %
||T1||/||T2|| : 3.6491
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 | | 0.953116 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | 0.072379 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.179985 |
| 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | 0.056502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.192888
Printed all double excitations greater than 0.052859
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6143 %
Double Excitation Contribution : 7.3857 %
||T1||/||T2|| : 3.5412
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 | | 0.948949 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | 0.163005 |
| 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.080347 |
| 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | 0.061558 |
| 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | 0.061313 |
| 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | 0.055737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.192473
Printed all double excitations greater than 0.054353
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.1110 %
Double Excitation Contribution : 92.8890 %
||T1||/||T2|| : 0.2767
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 | | 0.171767 |
| 1 3 | 2 1 | 9 | | 0.090605 |
| 1 3 | 3 1 | 10 | | 0.138033 |
| 1 3 | 6 1 | 13 | | 0.105548 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | -0.194671 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.902058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.053333
Printed all double excitations greater than 0.192758
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= 0.721680
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.245310 6.675227
2 0.629713 17.135353
3 0.723077 19.675914
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= 0.723077
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.245308 6.675175
2 0.629713 17.135361
3 0.723043 19.674990
Converged root to diff. 0.000034 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.524086707887079
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0448 %
Double Excitation Contribution : 6.9552 %
||T1||/||T2|| : 3.6576
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 | | 0.953286 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | 0.072302 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.179337 |
| 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | 0.056399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.192919
Printed all double excitations greater than 0.052745
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6427 %
Double Excitation Contribution : 7.3573 %
||T1||/||T2|| : 3.5485
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 | | 0.949110 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | 0.162372 |
| 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.080236 |
| 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | 0.061441 |
| 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | 0.061335 |
| 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | 0.055679 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.192502
Printed all double excitations greater than 0.054249
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.1536 %
Double Excitation Contribution : 92.8464 %
||T1||/||T2|| : 0.2776
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 | | 0.171570 |
| 1 3 | 2 1 | 9 | | 0.090212 |
| 1 3 | 3 1 | 10 | | 0.139559 |
| 1 3 | 6 1 | 13 | | 0.105926 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | -0.195210 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.901450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.053493
Printed all double excitations greater than 0.192714
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= 0.629713
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.245452 6.679102
2 0.629790 17.137449
Converged root to diff. -0.000077 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.617339594945292
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0919 %
Double Excitation Contribution : 6.9081 %
||T1||/||T2|| : 3.6709
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 | | 0.953551 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | 0.072154 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.178333 |
| 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | 0.056223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.192968
Printed all double excitations greater than 0.052567
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6863 %
Double Excitation Contribution : 7.3137 %
||T1||/||T2|| : 3.5599
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 | | 0.949352 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | 0.161353 |
| 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.080063 |
| 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | 0.061288 |
| 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | 0.061358 |
| 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | 0.055594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.192547
Printed all double excitations greater than 0.054088
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.245452
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.245991 6.693752
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.245991
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.245990 6.693736
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -460.001139016520028
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2503 %
Double Excitation Contribution : 6.7497 %
||T1||/||T2|| : 3.7169
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 | | 0.954441 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | 0.071654 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.174952 |
| 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | 0.055628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.193132
Printed all double excitations greater than 0.051960
*******************************************************************************
--------------------------
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= 0.726749
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2247512148 6.1157916588
2 0.6117010625 16.6452326346
3 0.6697445861 18.2246772541
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.022378079788268
@@ 3 2 -459.635428232085530
@@ 3 3 -459.577384708563670
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1158 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4900 %
Double Excitation Contribution (+/-): 0.1549 % / 1.3551 %
||T1||/||T2|| : 8.0762
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 | | 0.975715 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.076438 |
| 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | -0.027447 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | -0.027277 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.198484
Printed all double excitations greater than 0.024576
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0149 %
Double Excitation Contribution (+/-): 0.3891 % / 1.5960 %
||T1||/||T2|| : 7.0268
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 | | 0.969779 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | 0.047533 |
| 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | -0.081332 |
| 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.037276 |
| 1 1 3 1 | 5 4 1 2 | 12 12 | (-) 177 | -0.029452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.198005
Printed all double excitations greater than 0.028179
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.2837 %
Double Excitation Contribution (+/-): 1.6960 % / 80.0202 %
||T1||/||T2|| : 0.4730
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 | | 0.241654 |
| 1 3 | 2 1 | 9 | | 0.126969 |
| 1 3 | 3 1 | 10 | | 0.229216 |
| 1 3 | 6 1 | 13 | | 0.210958 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.839296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9359
Printed all single excitations greater than 0.085519
Printed all double excitations greater than 0.180794
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= 0.669745
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.224817 6.117589
2 0.611732 16.646081
3 0.671117 18.262035
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= 0.671117
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.224817 6.117572
2 0.611735 16.646144
3 0.671086 18.261174
Converged root to diff. 0.000032 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.576043479466875
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4961 %
Double Excitation Contribution (+/-): 0.1545 % / 1.3494 %
||T1||/||T2|| : 8.0928
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 | | 0.975761 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.076142 |
| 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | -0.027393 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | -0.027251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.198490
Printed all double excitations greater than 0.024527
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0244 %
Double Excitation Contribution (+/-): 0.3858 % / 1.5898 %
||T1||/||T2|| : 7.0440
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 | | 0.969838 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | 0.047248 |
| 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | -0.081057 |
| 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.037209 |
| 1 1 3 1 | 5 4 1 2 | 12 12 | (-) 177 | -0.029428 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.198015
Printed all double excitations greater than 0.028111
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.3495 %
Double Excitation Contribution (+/-): 1.7012 % / 79.9493 %
||T1||/||T2|| : 0.4741
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 | | 0.241294 |
| 1 3 | 2 1 | 9 | | 0.126121 |
| 1 3 | 3 1 | 10 | | 0.230621 |
| 1 3 | 6 1 | 13 | | 0.211566 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.838566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9356
Printed all single excitations greater than 0.085673
Printed all double excitations greater than 0.180721
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= 0.611735
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.224885 6.119421
2 0.611769 16.647081
Converged root to diff. -0.000034 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.635360321797577
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5011 %
Double Excitation Contribution (+/-): 0.1541 % / 1.3448 %
||T1||/||T2|| : 8.1066
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 | | 0.975803 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.075935 |
| 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | -0.027359 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | -0.027205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.198495
Printed all double excitations greater than 0.024486
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6471 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0344 %
Double Excitation Contribution (+/-): 0.3825 % / 1.5831 %
||T1||/||T2|| : 7.0623
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 | | 0.969900 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | 0.046948 |
| 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | -0.080757 |
| 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.037145 |
| 1 1 3 1 | 5 4 1 2 | 12 12 | (-) 177 | -0.029400 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.198025
Printed all double excitations greater than 0.028040
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.224885
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.225293 6.130539
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.225293
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.225293 6.130537
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -460.021836186316193
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1305 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5352 %
Double Excitation Contribution (+/-): 0.1523 % / 1.3125 %
||T1||/||T2|| : 8.2018
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 | | 0.976046 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.074297 |
| 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | -0.027060 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | -0.026996 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.198530
Printed all double excitations greater than 0.024206
*******************************************************************************
--------------------------
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= 0.849451
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6648017507 18.0901758611
2 0.8429591873 22.9380863186
3 0.8464770018 23.0338109219
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.582327543956467
@@ 4 2 -459.404170107345522
@@ 4 3 -459.400652292796735
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.0902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4461 %
Double Excitation Contribution : 99.5539 %
||T1||/||T2|| : 0.0669
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 | | -0.035165 |
| 2 3 | 2 1 | 7 | | -0.031382 |
| 3 2 | 1 1 | 3 | | -0.035165 |
| 3 2 | 2 1 | 4 | | -0.031382 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.947134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9495
Printed all single excitations greater than 0.013358
Printed all double excitations greater than 0.199553
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.9381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6829 %
Double Excitation Contribution : 3.3171 %
||T1||/||T2|| : 5.3988
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 | | -0.695076 |
| 3 2 | 1 1 | 3 | | 0.695076 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.039032 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.039032 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.039032 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | -0.039032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.196655
Printed all double excitations greater than 0.036426
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7300 %
Double Excitation Contribution : 3.2700 %
||T1||/||T2|| : 5.4389
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 | | 0.694820 |
| 3 2 | 1 1 | 3 | | 0.694820 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.037459 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | 0.037459 |
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.049984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.196703
Printed all double excitations greater than 0.036166
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= 0.846477
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.664942 18.094000
2 0.842962 22.938155
3 0.846480 23.033903
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 -459.400648902515343
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.0940 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4467 %
Double Excitation Contribution : 99.5533 %
||T1||/||T2|| : 0.0670
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 | | -0.035211 |
| 2 3 | 2 1 | 7 | | -0.031380 |
| 3 2 | 1 1 | 3 | | -0.035211 |
| 3 2 | 2 1 | 4 | | -0.031380 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.947130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9495
Printed all single excitations greater than 0.013367
Printed all double excitations greater than 0.199553
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.9382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6829 %
Double Excitation Contribution : 3.3171 %
||T1||/||T2|| : 5.3988
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 | | -0.695076 |
| 3 2 | 1 1 | 3 | | 0.695076 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.039032 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.039032 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.039032 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | -0.039032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.196655
Printed all double excitations greater than 0.036426
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7297 %
Double Excitation Contribution : 3.2703 %
||T1||/||T2|| : 5.4386
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 | | 0.694819 |
| 3 2 | 1 1 | 3 | | 0.694819 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.037459 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | 0.037459 |
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.050024 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.196703
Printed all double excitations greater than 0.036168
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= 0.842962
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.665107 18.098492
2 0.842965 22.938236
Converged root to diff. -0.000003 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.404164603088702
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.0985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4472 %
Double Excitation Contribution : 99.5528 %
||T1||/||T2|| : 0.0670
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 | | -0.035227 |
| 2 3 | 2 1 | 7 | | -0.031398 |
| 3 2 | 1 1 | 3 | | -0.035227 |
| 3 2 | 2 1 | 4 | | -0.031398 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.947069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9494
Printed all single excitations greater than 0.013374
Printed all double excitations greater than 0.199552
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.9382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6829 %
Double Excitation Contribution : 3.3171 %
||T1||/||T2|| : 5.3988
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 | | -0.695076 |
| 3 2 | 1 1 | 3 | | 0.695076 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.039032 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.039032 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.039032 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | -0.039032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.196655
Printed all double excitations greater than 0.036426
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.665107
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.672725 18.305781
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.672725
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.672426 18.297632
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.672426
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.672437 18.297954
Converged root to diff. -0.000012 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.574691842301434
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.2980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4935 %
Double Excitation Contribution : 99.5065 %
||T1||/||T2|| : 0.0704
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 | | -0.037702 |
| 2 3 | 2 1 | 7 | | -0.032198 |
| 3 2 | 1 1 | 3 | | -0.037702 |
| 3 2 | 2 1 | 4 | | -0.032198 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.945123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9477
Printed all single excitations greater than 0.014050
Printed all double excitations greater than 0.199506
*******************************************************************************
--------------------------
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= 0.848305
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6085735946 16.5601299038
2 0.8073752977 21.9697994272
3 0.8457229226 23.0132913821
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.638555699994129
@@ 4 2 -459.439753996939089
@@ 4 3 -459.401406372031715
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5601 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9953 %
Double Excitation Contribution (+/-): 0.2915 % / 98.7132 %
||T1||/||T2|| : 0.1003
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 | | -0.051450 |
| 2 3 | 2 1 | 7 | | -0.048071 |
| 3 2 | 1 1 | 3 | | 0.051450 |
| 3 2 | 2 1 | 4 | | 0.048071 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.944168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9494
Printed all single excitations greater than 0.019953
Printed all double excitations greater than 0.199002
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2587 %
Double Excitation Contribution (+/-): 0.1030 % / 0.6383 %
||T1||/||T2|| : 11.5716
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 | | 0.703126 |
| 3 2 | 1 1 | 3 | | 0.703126 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.018701 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.018701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.199257
Printed all double excitations greater than 0.017220
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9555 %
Double Excitation Contribution (+/-): 0.2048 % / 0.8397 %
||T1||/||T2|| : 9.7336
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 | | 0.702903 |
| 3 2 | 1 1 | 3 | | -0.702903 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | 0.027247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.198953
Printed all double excitations greater than 0.020440
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= 0.845723
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.608700 16.563562
2 0.807377 21.969847
3 0.845725 23.013346
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 -459.401404350726921
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9965 %
Double Excitation Contribution (+/-): 0.2915 % / 98.7119 %
||T1||/||T2|| : 0.1003
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 | | -0.051502 |
| 2 3 | 2 1 | 7 | | -0.048079 |
| 3 2 | 1 1 | 3 | | 0.051502 |
| 3 2 | 2 1 | 4 | | 0.048079 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.944135 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9494
Printed all single excitations greater than 0.019965
Printed all double excitations greater than 0.199001
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2587 %
Double Excitation Contribution (+/-): 0.1030 % / 0.6383 %
||T1||/||T2|| : 11.5716
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 | | 0.703126 |
| 3 2 | 1 1 | 3 | | 0.703126 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.018701 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.018701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.199257
Printed all double excitations greater than 0.017220
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9555 %
Double Excitation Contribution (+/-): 0.2048 % / 0.8397 %
||T1||/||T2|| : 9.7335
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 | | 0.702902 |
| 3 2 | 1 1 | 3 | | -0.702902 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | 0.027249 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.198953
Printed all double excitations greater than 0.020440
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= 0.807377
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.610534 16.613473
2 0.807403 21.970548
Converged root to diff. -0.000026 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.439726492974614
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0168 %
Double Excitation Contribution (+/-): 0.2935 % / 98.6897 %
||T1||/||T2|| : 0.1014
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 | | -0.052218 |
| 2 3 | 2 1 | 7 | | -0.048357 |
| 3 2 | 1 1 | 3 | | 0.052218 |
| 3 2 | 2 1 | 4 | | 0.048357 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.943585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9489
Printed all single excitations greater than 0.020167
Printed all double excitations greater than 0.198981
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2587 %
Double Excitation Contribution (+/-): 0.1030 % / 0.6383 %
||T1||/||T2|| : 11.5716
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 | | 0.703126 |
| 3 2 | 1 1 | 3 | | 0.703126 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.018701 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.018701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.199257
Printed all double excitations greater than 0.017220
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.610534
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.618889 16.840820
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.618889
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.618567 16.832076
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.618567
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.618580 16.832410
Converged root to diff. -0.000012 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.628549584470932
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8324 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1210 %
Double Excitation Contribution (+/-): 0.3014 % / 98.5775 %
||T1||/||T2|| : 0.1065
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 | | -0.055962 |
| 2 3 | 2 1 | 7 | | -0.049535 |
| 3 2 | 1 1 | 3 | | 0.055962 |
| 3 2 | 2 1 | 4 | | 0.049535 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.941201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9471
Printed all single excitations greater than 0.021176
Printed all double excitations greater than 0.198876
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -460.0781594409
Total MP2 energy: -460.2274203339
Total CC2 energy: -460.2279454555
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4442591 | 12.08891 | 97503.605 | 97.67 |
| ^1A1 | 2 | 0.7923369 | 21.56058 | 173897.847 | 91.38 |
| ^1A1 | 3 | 0.8052737 | 21.91261 | 176737.143 | 97.19 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3045637 | 8.28760 | 66844.008 | 99.58 |
| ^3A1 | 2 | 0.6964461 | 18.95126 | 152852.250 | 99.51 |
| ^3A1 | 3 | 0.7170340 | 19.51149 | 157370.775 | 99.09 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2554106 | 6.95008 | 56056.143 | 96.96 |
| ^1B1 | 2 | 0.6405008 | 17.42891 | 140573.683 | 96.34 |
| ^1B1 | 3 | 0.8218744 | 22.36434 | 180380.580 | 97.85 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2307728 | 6.27965 | 50648.781 | 99.22 |
| ^3B1 | 2 | 0.6194403 | 16.85583 | 135951.429 | 98.90 |
| ^3B1 | 3 | 0.7900717 | 21.49895 | 173400.704 | 99.42 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2554106 | 6.95008 | 56056.143 | 96.96 |
| ^1B2 | 2 | 0.6405008 | 17.42891 | 140573.683 | 96.34 |
| ^1B2 | 3 | 0.8218744 | 22.36434 | 180380.580 | 97.85 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2307728 | 6.27965 | 50648.781 | 99.22 |
| ^3B2 | 2 | 0.6194403 | 16.85583 | 135951.429 | 98.90 |
| ^3B2 | 3 | 0.7900717 | 21.49895 | 173400.704 | 99.42 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8530954 | 23.21391 | 187232.790 | 98.52 |
| ^1A2 | 2 | 0.8541914 | 23.24373 | 187473.334 | 98.48 |
| ^1A2 | 3 | 0.9372204 | 25.50306 | 205696.094 | 98.36 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.8146486 | 22.16772 | 178794.694 | 99.63 |
| ^3A2 | 2 | 0.8561547 | 23.29715 | 187904.232 | 99.56 |
| ^3A2 | 3 | 0.8991729 | 24.46774 | 197345.630 | 99.61 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.7836863402
2 ^1A1 -459.4356085593
3 ^1A1 -459.4226717718
1 ^3A1 -459.9233817419
2 ^3A1 -459.5314993528
3 ^3A1 -459.5109114409
1 ^1B1 -459.9725348735
2 ^1B1 -459.5874446240
3 ^1B1 -459.4060710515
1 ^3B1 -459.9971726251
2 ^3B1 -459.6085051601
3 ^3B1 -459.4378737064
1 ^1B2 -459.9725348735
2 ^1B2 -459.5874446240
3 ^1B2 -459.4060710515
1 ^3B2 -459.9971726251
2 ^3B2 -459.6085051601
3 ^3B2 -459.4378737064
1 ^1A2 -459.3748500873
2 ^1A2 -459.3737540848
3 ^1A2 -459.2907250845
1 ^3A2 -459.4132968820
2 ^3A2 -459.3717907692
3 ^3A2 -459.3287725976
Total SCF energy: -460.0781594409
Total RSTAR energy: -460.2279454555
Total CCSD energy: -460.2444876553
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4412659 | 12.00746 | 96846.669 | 96.03 |
| ^1A1 | 2 | 0.7020241 | 19.10305 | 154076.490 | 65.43 |
| ^1A1 | 3 | 0.7968305 | 21.68286 | 174884.077 | 94.17 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3043806 | 8.28262 | 66803.819 | 99.40 |
| ^3A1 | 2 | 0.6857148 | 18.65925 | 150496.993 | 97.70 |
| ^3A1 | 3 | 0.6995422 | 19.03551 | 153531.759 | 98.62 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2490741 | 6.77765 | 54665.449 | 94.18 |
| ^1B1 | 2 | 0.6327842 | 17.21894 | 138880.087 | 93.82 |
| ^1B1 | 3 | 0.7783248 | 21.17930 | 170822.553 | 15.17 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2274633 | 6.18959 | 49922.430 | 98.72 |
| ^3B1 | 2 | 0.6141207 | 16.71108 | 134783.921 | 98.40 |
| ^3B1 | 3 | 0.7267491 | 19.77585 | 159502.983 | 26.80 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2490741 | 6.77765 | 54665.449 | 94.18 |
| ^1B2 | 2 | 0.6327842 | 17.21894 | 138880.087 | 93.82 |
| ^1B2 | 3 | 0.7783248 | 21.17930 | 170822.553 | 15.17 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2274633 | 6.18959 | 49922.430 | 98.72 |
| ^3B2 | 2 | 0.6141207 | 16.71108 | 134783.921 | 98.40 |
| ^3B2 | 3 | 0.7267491 | 19.77585 | 159502.983 | 26.80 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.7591059 | 20.65632 | 166604.482 | 1.97 |
| ^1A2 | 2 | 0.8453030 | 23.00186 | 185522.555 | 96.89 |
| ^1A2 | 3 | 0.8494508 | 23.11473 | 186432.893 | 96.33 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.7042931 | 19.16479 | 154574.458 | 3.50 |
| ^3A2 | 2 | 0.8098386 | 22.03683 | 177739.033 | 99.32 |
| ^3A2 | 3 | 0.8483046 | 23.08354 | 186181.343 | 99.02 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.8032217611
2 ^1A1 -459.5424635064
3 ^1A1 -459.4476571642
1 ^3A1 -459.9401070586
2 ^3A1 -459.5587728961
3 ^3A1 -459.5449454821
1 ^1B1 -459.9954135402
2 ^1B1 -459.6117034135
3 ^1B1 -459.4661628265
1 ^3B1 -460.0170243263
2 ^3B1 -459.6303669177
3 ^3B1 -459.5177385857
1 ^1B2 -459.9954135402
2 ^1B2 -459.6117034135
3 ^1B2 -459.4661628265
1 ^3B2 -460.0170243263
2 ^3B2 -459.6303669177
3 ^3B2 -459.5177385857
1 ^1A2 -459.4853817726
2 ^1A2 -459.3991846907
3 ^1A2 -459.3950368861
1 ^3A2 -459.5401945977
2 ^3A2 -459.4346490281
3 ^3A2 -459.3961830288
Total SCF energy: -460.0781594409
Total RSTAR energy: -460.2444876553
Total CC3 energy: -460.2471292946
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4386766 | 11.93700 | 96278.390 | 95.55 |
| ^1A1 | 2 | 0.6666801 | 18.14129 | 146319.362 | 43.93 |
| ^1A1 | 3 | 0.6724392 | 18.29800 | 147583.342 | 0.89 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3042451 | 8.27893 | 66774.078 | 99.35 |
| ^3A1 | 2 | 0.6823985 | 18.56901 | 149769.155 | 97.13 |
| ^3A1 | 3 | 0.6981151 | 18.99668 | 153218.543 | 98.44 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2459903 | 6.69374 | 53988.625 | 93.25 |
| ^1B1 | 2 | 0.6297897 | 17.13745 | 138222.861 | 92.69 |
| ^1B1 | 3 | 0.7230426 | 19.67499 | 158689.504 | 7.15 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2252931 | 6.13054 | 49446.121 | 98.54 |
| ^3B1 | 2 | 0.6117690 | 16.64708 | 134267.769 | 98.03 |
| ^3B1 | 3 | 0.6710858 | 18.26117 | 147286.311 | 18.35 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2459903 | 6.69374 | 53988.625 | 93.25 |
| ^1B2 | 2 | 0.6297897 | 17.13745 | 138222.861 | 92.69 |
| ^1B2 | 3 | 0.7230426 | 19.67499 | 158689.504 | 7.15 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2252931 | 6.13054 | 49446.121 | 98.54 |
| ^3B2 | 2 | 0.6117690 | 16.64708 | 134267.769 | 98.03 |
| ^3B2 | 3 | 0.6710858 | 18.26117 | 147286.311 | 18.35 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6724375 | 18.29795 | 147582.961 | 0.49 |
| ^1A2 | 2 | 0.8429647 | 22.93824 | 185009.363 | 96.68 |
| ^1A2 | 3 | 0.8464804 | 23.03390 | 185780.970 | 96.73 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.6185797 | 16.83241 | 135762.553 | 1.12 |
| ^3A2 | 2 | 0.8074028 | 21.97055 | 177204.431 | 99.26 |
| ^3A2 | 3 | 0.8457249 | 23.01335 | 185615.169 | 98.96 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.8084526697
2 ^1A1 -459.5804492231
3 ^1A1 -459.5746901064
1 ^3A1 -459.9428842064
2 ^3A1 -459.5647308057
3 ^3A1 -459.5490142412
1 ^1B1 -460.0011390165
2 ^1B1 -459.6173395949
3 ^1B1 -459.5240867079
1 ^3B1 -460.0218361863
2 ^3B1 -459.6353603218
3 ^3B1 -459.5760434795
1 ^1B2 -460.0011390165
2 ^1B2 -459.6173395949
3 ^1B2 -459.5240867079
1 ^3B2 -460.0218361863
2 ^3B2 -459.6353603218
3 ^3B2 -459.5760434795
1 ^1A2 -459.5746918423
2 ^1A2 -459.4041646031
3 ^1A2 -459.4006489025
1 ^3A2 -459.6285495845
2 ^3A2 -459.4397264930
3 ^3A2 -459.4014043507
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 176.825 75.282
Date and time (Linux) : Thu Jan 16 08:11:11 2020
Host name : nazare094.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 2 minutes 57 seconds
Total wall time used in DALTON: 1 minute 15 seconds
Date and time (Linux) : Thu Jan 16 08:11:11 2020
Host name : nazare094.cluster
Reference in New Issue Copy Permalink