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BSE-PES/Data/diatomics/HCl/DZ/hcl_hcl-22.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Thu Jan 16 08:16:57 2020
Host name : nazare094.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/HCl/DZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=1.0 Atoms=1
H 0.0000000 0.0000000000 0.000
Charge=17.0 Atoms=1
Cl 0.00000000 0.0000000000 2.200
*******************************************************************
*********** 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 0.06162923 Isotope 1
1 : 0.00000000 0.00000000 -2.13837077 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 -2.1383707690
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0616292310
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 : 1.164190 0.000000
Max interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr)
between atoms 2 and 1, "Cl " and "H ".
Min HX interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: Cl H 1.164190
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 1.327679 0.000000 1.000000 0.000000
IC 1.327679 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 380648.49 MHz ( 12.697067 cm-1)
@ Nuclear repulsion energy : 7.727272727273 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 -1.09067384 -2.77221621 -9.24711792
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 10804 ( 23.9% )
HERMIT - Megabytes written: 0.131
Total CPU time used in HERMIT: 0.06 seconds
Total wall time used in HERMIT: 0.04 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 9 3 3 1
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-104.884403 -10.690540 -8.073244 -2.519022 -0.694003
-0.274069 -0.222224 -0.100529 -0.018114
Huckel EWMO eigenvalues for symmetry : 2
-8.072200 -0.506400 -0.055556
Huckel EWMO eigenvalues for symmetry : 3
-8.072200 -0.506400 -0.055556
Huckel EWMO eigenvalues for symmetry : 4
-0.055556
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Thu Jan 16 08:16:57 2020
Host name : nazare094.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 18
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 24 | 13 5 5 1
@ Number of basis functions 24 | 13 5 5 1
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 9 | 5 2 2 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 18 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -459.975213627 1.23D+00 -4.60D+02 5 2 2 0
Virial theorem: -V/T = 2.002981
@ MULPOP H 0.10; Cl -0.10;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -460.072220017 2.54D-01 -9.70D-02 5 2 2 0
Virial theorem: -V/T = 1.999168
@ MULPOP H 0.07; Cl -0.07;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -460.078687768 6.99D-02 -6.47D-03 5 2 2 0
Virial theorem: -V/T = 1.999834
@ MULPOP H 0.09; Cl -0.09;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -460.079280647 1.56D-02 -5.93D-04 5 2 2 0
Virial theorem: -V/T = 1.999653
@ MULPOP H 0.11; Cl -0.11;
-----------------------------------------------------------------------------
@ 5 -460.079322923 2.21D-03 -4.23D-05 5 2 2 0
Virial theorem: -V/T = 1.999666
@ MULPOP H 0.12; Cl -0.12;
-----------------------------------------------------------------------------
@ 6 -460.079323605 5.20D-04 -6.82D-07 5 2 2 0
Virial theorem: -V/T = 1.999667
@ MULPOP H 0.12; Cl -0.12;
-----------------------------------------------------------------------------
@ 7 -460.079323633 9.84D-05 -2.79D-08 5 2 2 0
Virial theorem: -V/T = 1.999669
@ MULPOP H 0.12; Cl -0.12;
-----------------------------------------------------------------------------
@ 8 -460.079323634 1.33D-05 -1.40D-09 5 2 2 0
Virial theorem: -V/T = 1.999669
@ MULPOP H 0.12; Cl -0.12;
-----------------------------------------------------------------------------
@ 9 -460.079323634 8.54D-07 -2.26D-11 5 2 2 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -460.079323634350 8.54D-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 -104.84080320 -10.56716567 -8.03658878 -1.13792192 -0.64323312
0.17371749 0.48624521 0.72539436 0.94231780 0.97871474
1.42307440 2.63592601 3.25854632
2 B1 -8.03188273 -0.47454852 0.74795624 0.87312300 1.77492467
3 B2 -8.03188273 -0.47454852 0.74795624 0.87312300 1.77492467
4 A2 0.97871474
E(LUMO) : 0.17371749 au (symmetry 1)
- E(HOMO) : -0.47454852 au (symmetry 2)
------------------------------------------
gap : 0.64826601 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.020 0.007
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -460.079323634350
@ Nuclear repulsion: 7.727272727273
@ Electronic energy: -467.806596361623
@ Final gradient norm: 0.000000854194
Date and time (Linux) : Thu Jan 16 08:16:57 2020
Host name : nazare094.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 16Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :s -0.0000 -0.0007 0.0019 -0.3866 0.6445 -0.2283 -1.6074
2 H :s 0.0001 0.0015 -0.0016 0.1777 -0.2378 -1.6796 1.4056
3 H :pz -0.0000 -0.0004 0.0005 -0.0376 0.0306 -0.0068 0.0873
4 Cl :s -1.0000 0.0000 -0.0000 0.0003 0.0027 -0.0210 -0.0176
5 Cl :s -0.0001 1.0017 -0.0054 0.0069 0.0106 -0.1221 -0.1067
6 Cl :s -0.0008 0.0100 0.0031 -0.9027 -0.3126 0.0936 -0.1218
7 Cl :s -0.0003 -0.0001 -0.0008 0.0532 -0.1718 1.2054 0.3038
8 Cl :pz 0.0000 -0.0061 -1.0000 -0.0122 0.0143 0.0060 0.0402
9 Cl :pz -0.0001 -0.0020 -0.0001 0.1194 -0.7657 -0.3639 0.0811
10 Cl :pz 0.0001 0.0018 0.0011 -0.0507 0.1094 -0.7227 -0.6691
11 Cl :dxx 0.0003 -0.0028 -0.0005 0.0035 -0.0129 -0.0130 0.0896
12 Cl :dyy 0.0003 -0.0028 -0.0005 0.0035 -0.0129 -0.0130 0.0896
13 Cl :dzz 0.0003 -0.0023 -0.0002 -0.0097 0.0375 -0.0399 -0.2599
Orbital 8 9 10 11 12 13
1 H :s 0.0669 0.3689 0.0000 1.7219 2.4858 0.7977
2 H :s -0.1438 -1.8844 -0.0000 -0.8467 -0.6629 -0.9459
3 H :pz -0.1562 -0.2315 0.0000 -0.3296 1.7290 0.3516
4 Cl :s 0.1070 -0.1844 -0.0000 0.0647 -0.0083 -0.0191
5 Cl :s 0.6821 -1.2075 -0.0000 0.4139 -0.1115 0.5097
6 Cl :s 1.6185 -2.7957 -0.0000 0.8073 -0.5908 3.4548
7 Cl :s -2.3292 4.8380 0.0000 -1.5431 -0.8377 0.7319
8 Cl :pz 0.1245 0.1106 0.0000 -0.0625 0.3163 0.0960
9 Cl :pz 1.3162 1.0646 0.0000 -0.2842 1.9683 0.6117
10 Cl :pz -1.5378 -1.8913 -0.0000 0.8562 -0.4644 -0.5529
11 Cl :dxx 0.1085 -0.1971 -0.5000 0.3488 0.2973 -1.0482
12 Cl :dyy 0.1085 -0.1971 0.5000 0.3488 0.2973 -1.0482
13 Cl :dzz 0.2613 -0.1407 -0.0000 -0.4491 -0.6615 -1.2350
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5
1 H :px -0.0001 -0.0269 -0.0614 -0.3134 1.0857
2 Cl :px -1.0000 0.0013 -0.1903 0.0211 -0.0120
3 Cl :px 0.0023 -0.9685 -1.7954 0.2413 -0.1695
4 Cl :px -0.0005 -0.0272 2.0680 -0.1425 -0.1509
5 Cl :dxz 0.0003 0.0178 0.0636 0.8374 0.6896
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5
1 H :py -0.0001 -0.0269 -0.0614 -0.3134 1.0857
2 Cl :py -1.0000 0.0013 -0.1903 0.0211 -0.0120
3 Cl :py 0.0023 -0.9685 -1.7954 0.2413 -0.1695
4 Cl :py -0.0005 -0.0272 2.0680 -0.1425 -0.1509
5 Cl :dyz 0.0003 0.0178 0.0636 0.8374 0.6896
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1
1 Cl :dxy 1.0000
Total CPU time used in SIRIUS : 0.05 seconds
Total wall time used in SIRIUS : 0.02 seconds
Date and time (Linux) : Thu Jan 16 08:16:57 2020
Host name : nazare094.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 52
Number of t2 amplitudes : 2653
Total number of amplitudes in ccsd : 2705
Iter. 1: Coupled cluster MP2 energy : -460.2348848980787466
Iter. 1: Coupled cluster CC2 energy : -460.2348838352584153
Iter. 2: Coupled cluster CC2 energy : -460.2352781931034542
Iter. 3: Coupled cluster CC2 energy : -460.2352892179231958
Iter. 4: Coupled cluster CC2 energy : -460.2352861483080346
Iter. 5: Coupled cluster CC2 energy : -460.2352860150431297
Iter. 6: Coupled cluster CC2 energy : -460.2352861035968203
Iter. 7: Coupled cluster CC2 energy : -460.2352861022161505
CC2 energy converged to within 0.10D-07 is -460.235286102216
Final 2-norm of the CC vector function: 6.68731777D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0793236344
Total MP2 energy: -460.2348848981
Total CC2 energy: -460.2352861022
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2705
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 50
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5290638996 14.3965610437
2 0.8057188455 21.9247250703
3 0.8578462398 23.3431836255
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.706222202615606
@@ 1 2 -459.429567256710243
@@ 1 3 -459.377439862370409
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5195 %
Double Excitation Contribution : 2.4805 %
||T1||/||T2|| : 6.2701
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.978519 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | 0.046504 |
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.050160 |
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.053884 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | -0.040231 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | 0.037396 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | -0.040231 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | 0.037396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.197504
Printed all double excitations greater than 0.031499
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7783 %
Double Excitation Contribution : 2.2217 %
||T1||/||T2|| : 6.6341
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 34 | | 0.921381 |
| 2 2 | 2 2 | 45 | | 0.236344 |
| 3 3 | 2 2 | 51 | | 0.236341 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 4 | 34 26 | 587 | 0.044068 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | -0.040875 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | -0.040875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.197766
Printed all double excitations greater than 0.029811
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.3432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6875 %
Double Excitation Contribution : 1.3125 %
||T1||/||T2|| : 8.6712
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 44 | | -0.702397 |
| 3 3 | 1 2 | 50 | | 0.702397 |
+-----------------------------------------------------------------------------+
| 4 2 3 1 | 1 1 2 4 | 33 10 | 1916 | 0.028618 |
| 4 3 2 1 | 1 1 2 4 | 17 10 | 2085 | -0.028618 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.198683
Printed all double excitations greater than 0.022913
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5358
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 50
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4496185817 12.2347439743
2 0.6985849160 19.0094625530
3 0.7563793785 20.5821298777
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.785667520525976
@@ 1 2 -459.536701186199593
@@ 1 3 -459.478906723683338
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4424 %
Double Excitation Contribution (+/-): 0.1508 % / 0.4067 %
||T1||/||T2|| : 13.3546
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.953018 |
| 1 1 | 2 5 | 34 | | 0.241930 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.016285 |
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.020990 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.018368 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | 0.015032 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.018368 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | 0.015032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.199442
Printed all double excitations greater than 0.014934
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.0095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4925 %
Double Excitation Contribution (+/-): 0.1250 % / 0.3825 %
||T1||/||T2|| : 14.0016
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | -0.241314 |
| 1 1 | 2 5 | 34 | | 0.943455 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | 0.015067 |
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.017485 |
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.014564 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | -0.018117 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | -0.018116 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.199492
Printed all double excitations greater than 0.014248
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7506 %
Double Excitation Contribution (+/-): 0.0727 % / 0.1766 %
||T1||/||T2|| : 20.0004
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 25 | | -0.300082 |
| 1 1 | 3 5 | 35 | | -0.208769 |
| 2 2 | 1 2 | 44 | | 0.646621 |
| 3 3 | 1 2 | 50 | | 0.646617 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | -0.010123 |
| 1 2 2 1 | 5 1 2 4 | 28 10 | (-) 1766 | 0.010074 |
| 4 2 3 1 | 1 1 2 4 | 33 10 | (-) 1916 | -0.010073 |
| 4 1 3 2 | 1 5 2 2 | 33 28 | (+) 1934 | 0.010454 |
| 4 3 2 1 | 1 1 2 4 | 17 10 | (-) 2085 | -0.010073 |
| 1 3 3 1 | 5 1 2 4 | 30 10 | (-) 2384 | -0.010073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.199750
Printed all double excitations greater than 0.009987
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2310
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3455296533 9.4023401510
2 0.6149151953 16.7326936347
3 0.8290166960 22.5586918301
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.889756448949868
@@ 2 2 -459.620370906957930
@@ 2 3 -459.406269406260037
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6438 %
Double Excitation Contribution : 2.3562 %
||T1||/||T2|| : 6.4375
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.976224 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.053989 |
| 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | -0.037495 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | 0.043060 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | 0.038166 |
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | -0.042390 |
| 2 2 1 2 | 1 1 4 2 | 10 44 | 1429 | 0.032550 |
| 2 3 1 3 | 3 3 2 2 | 6 52 | 1689 | -0.032550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.197630
Printed all double excitations greater than 0.030700
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7657 %
Double Excitation Contribution : 2.2343 %
||T1||/||T2|| : 6.6149
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.973623 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.030602 |
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | 0.039945 |
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.047832 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | 0.033830 |
| 2 2 1 2 | 2 1 4 2 | 11 44 | 1430 | 0.032083 |
| 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | -0.032083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.197753
Printed all double excitations greater than 0.029895
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.5587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8871 %
Double Excitation Contribution : 2.1129 %
||T1||/||T2|| : 6.8065
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 2 | 26 | | 0.983813 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.037315 |
| 2 2 1 2 | 3 1 4 2 | 12 44 | 1431 | 0.031595 |
| 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | 0.035992 |
| 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.033672 |
| 1 2 2 2 | 8 1 2 1 | 31 41 | 1351 | 0.029988 |
| 2 3 1 3 | 2 3 3 2 | 8 52 | 1691 | -0.031595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.197876
Printed all double excitations greater than 0.029072
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4587
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3216521793 8.7526010332
2 0.5801383588 15.7863677760
3 0.8005770116 21.7848086531
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.913633922903955
@@ 2 2 -459.655147743423754
@@ 2 3 -459.434709090586125
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3299 %
Double Excitation Contribution (+/-): 0.1752 % / 0.4950 %
||T1||/||T2|| : 12.1748
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.972441 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.024779 |
| 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | 0.017827 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.024090 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | 0.017887 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | -0.018130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.199329
Printed all double excitations greater than 0.016372
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3733 %
Double Excitation Contribution (+/-): 0.1631 % / 0.4636 %
||T1||/||T2|| : 12.5920
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.971888 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.016940 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | 0.020381 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | -0.017126 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.199372
Printed all double excitations greater than 0.015833
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.7848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4482 %
Double Excitation Contribution (+/-): 0.1349 % / 0.4169 %
||T1||/||T2|| : 13.4249
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 2 | 26 | | 0.978829 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.018137 |
| 2 2 1 2 | 3 1 4 2 | 12 44 | (-) 1431 | 0.015171 |
| 2 3 1 3 | 2 3 3 2 | 8 52 | (-) 1691 | -0.015171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.199447
Printed all double excitations greater than 0.014857
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2310
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 27
Start vector guessed from diagonal
... selected element no. 28
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3455296533 9.4023401510
2 0.6149151953 16.7326936347
3 0.8290166960 22.5586918301
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.889756448949868
@@ 3 2 -459.620370906957930
@@ 3 3 -459.406269406260037
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6438 %
Double Excitation Contribution : 2.3562 %
||T1||/||T2|| : 6.4375
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.976224 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 7 2 2 4 | 32 26 | 857 | -0.032550 |
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.042390 |
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.053989 |
| 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.037495 |
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | 0.038166 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | 0.043060 |
| 3 3 1 3 | 3 1 5 1 | 15 47 | 1533 | -0.032550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.197630
Printed all double excitations greater than 0.030700
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7657 %
Double Excitation Contribution : 2.2343 %
||T1||/||T2|| : 6.6149
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.973623 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | -0.032083 |
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.030602 |
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | 0.039945 |
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.047832 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | 0.033830 |
| 4 3 2 3 | 1 1 1 1 | 16 47 | 1534 | -0.032083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.197753
Printed all double excitations greater than 0.029895
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.5587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8871 %
Double Excitation Contribution : 2.1129 %
||T1||/||T2|| : 6.8065
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 2 | 28 | | 0.983813 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 1 4 | 1 27 | 859 | -0.031595 |
| 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | 0.035992 |
| 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.033672 |
| 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | -0.037315 |
| 1 2 3 2 | 5 1 2 2 | 30 44 | 1449 | 0.029988 |
| 4 3 2 3 | 1 1 2 1 | 17 47 | 1535 | -0.031595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.197876
Printed all double excitations greater than 0.029072
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4587
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 27
Start vector guessed from diagonal
... selected element no. 28
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3216521793 8.7526010332
2 0.5801383588 15.7863677760
3 0.8005770116 21.7848086531
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.913633922903955
@@ 3 2 -459.655147743423754
@@ 3 3 -459.434709090586125
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3299 %
Double Excitation Contribution (+/-): 0.1752 % / 0.4950 %
||T1||/||T2|| : 12.1748
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.972441 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.024779 |
| 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.017827 |
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | -0.018130 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.024090 |
| 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | -0.017887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.199329
Printed all double excitations greater than 0.016372
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3733 %
Double Excitation Contribution (+/-): 0.1631 % / 0.4636 %
||T1||/||T2|| : 12.5920
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.971888 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.016940 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | 0.020381 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | -0.017126 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.199372
Printed all double excitations greater than 0.015833
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.7848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4482 %
Double Excitation Contribution (+/-): 0.1349 % / 0.4169 %
||T1||/||T2|| : 13.4249
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 2 | 28 | | 0.978829 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 1 4 | 1 27 | (-) 859 | -0.015171 |
| 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | 0.018137 |
| 4 3 2 3 | 1 1 2 1 | 17 47 | (-) 1535 | -0.015171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.199447
Printed all double excitations greater than 0.014857
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1990
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no.866
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8570812861 23.3223681743
2 0.8578462877 23.3431849280
3 0.9183874483 24.9905937099
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.378204816150571
@@ 4 2 -459.377439814505635
@@ 4 3 -459.316898653893929
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.3224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5323 %
Double Excitation Contribution : 1.4677 %
||T1||/||T2|| : 8.1936
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | -0.701757 |
| 3 2 | 1 2 | 9 | | 0.701757 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | 0.028593 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.028593 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.028593 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.028593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.198527
Printed all double excitations greater than 0.024230
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.3432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5266 %
Double Excitation Contribution : 1.4734 %
||T1||/||T2|| : 8.1776
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.701824 |
| 3 2 | 1 2 | 9 | | 0.701824 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | 0.028594 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | -0.028594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.198521
Printed all double excitations greater than 0.024276
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.9906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5678 %
Double Excitation Contribution : 1.4322 %
||T1||/||T2|| : 8.2959
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 16 | | 0.701720 |
| 3 2 | 2 2 | 10 | | -0.701720 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 2 2 4 | 28 11 | 358 | -0.030293 |
| 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | 0.030293 |
| 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | -0.030293 |
| 3 1 1 2 | 2 7 4 2 | 11 30 | 968 | -0.030293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.198563
Printed all double excitations greater than 0.023935
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3963
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8188586786 22.2822781178
2 0.8599544484 23.4005508980
3 0.9240561768 25.1448476578
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.416427423588345
@@ 4 2 -459.375331653835474
@@ 4 3 -459.311229925441353
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.2823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6221 %
Double Excitation Contribution (+/-): 0.0924 % / 0.2855 %
||T1||/||T2|| : 16.2372
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.704510 |
| 3 2 | 1 2 | 9 | | 0.704510 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.013396 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.013396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9965
Printed all single excitations greater than 0.199622
Printed all double excitations greater than 0.012294
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.4006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5645 %
Double Excitation Contribution (+/-): 0.0880 % / 0.3475 %
||T1||/||T2|| : 15.1209
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.705466 |
| 3 2 | 1 2 | 9 | | -0.705466 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 10 10 | (-) 307 | 0.009938 |
| 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | -0.010086 |
| 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | -0.004538 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | -0.005554 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | -0.004538 |
| 3 2 1 1 | 1 1 5 5 | 13 13 | (-) 409 | 0.003157 |
| 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | -0.004314 |
| 3 2 1 1 | 3 1 5 5 | 15 13 | (-) 411 | -0.002713 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | -0.005554 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | -0.010086 |
| 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | -0.004314 |
| 3 2 1 1 | 1 3 5 5 | 13 15 | (-) 475 | -0.002713 |
| 1 2 3 1 | 7 1 1 4 | 24 10 | (-) 321 | -0.006366 |
| 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | -0.008429 |
| 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | 0.002972 |
| 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | 0.008487 |
| 1 2 3 1 | 4 1 2 4 | 29 10 | (-) 326 | -0.004552 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | 0.005877 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.008487 |
| 1 2 3 1 | 3 1 2 5 | 28 13 | (-) 424 | 0.004092 |
| 1 2 3 1 | 4 1 2 5 | 29 13 | (-) 425 | -0.003200 |
| 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | -0.004092 |
| 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | 0.005940 |
| 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | 0.005855 |
| 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | -0.005689 |
| 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | 0.003165 |
| 1 2 3 1 | 8 2 2 5 | 33 14 | (-) 462 | -0.003165 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | -0.005877 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.008487 |
| 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | -0.004092 |
| 3 1 1 2 | 2 2 5 1 | 14 17 | (-) 542 | -0.003165 |
| 3 1 1 2 | 1 3 4 2 | 10 26 | (-) 835 | -0.006366 |
| 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | 0.005940 |
| 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | -0.008429 |
| 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | 0.005855 |
| 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | 0.002972 |
| 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | -0.005689 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | -0.008487 |
| 3 1 1 2 | 1 7 5 2 | 13 30 | (-) 970 | -0.004092 |
| 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | -0.003165 |
| 3 1 1 2 | 1 8 4 2 | 10 31 | (-) 1000 | -0.004552 |
| 3 1 1 2 | 1 8 5 2 | 13 31 | (-) 1003 | -0.003200 |
| 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | 0.004171 |
| 1 1 3 2 | 1 2 2 1 | 26 17 | (-) 554 | 0.005222 |
| 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | -0.005540 |
| 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | 0.006024 |
| 1 1 3 2 | 8 2 2 1 | 33 17 | (-) 561 | -0.011003 |
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.007332 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.007762 |
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | -0.003217 |
| 1 1 3 2 | 3 3 2 2 | 28 26 | (-) 853 | -0.004171 |
| 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | 0.004171 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | 0.009513 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | 0.007762 |
| 1 1 3 2 | 1 4 2 2 | 26 27 | (-) 884 | 0.004180 |
| 1 1 3 2 | 2 4 2 2 | 27 27 | (-) 885 | -0.007976 |
| 1 1 3 2 | 4 4 2 2 | 29 27 | (-) 887 | 0.004478 |
| 1 1 3 2 | 7 5 1 2 | 24 28 | (+) 915 | -0.003591 |
| 1 1 3 2 | 8 5 1 2 | 25 28 | (+) 916 | -0.004693 |
| 1 1 3 2 | 8 5 1 2 | 25 28 | (-) 916 | 0.004180 |
| 1 1 3 2 | 1 5 2 2 | 26 28 | (-) 917 | -0.003426 |
| 1 1 3 2 | 2 5 2 2 | 27 28 | (-) 918 | 0.003587 |
| 1 1 3 2 | 3 5 2 2 | 28 28 | (-) 919 | -0.005222 |
| 1 1 3 2 | 8 5 2 2 | 33 28 | (-) 924 | 0.005222 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | 0.005958 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | -0.003217 |
| 1 1 3 2 | 8 6 1 2 | 25 29 | (+) 949 | 0.007112 |
| 1 1 3 2 | 8 6 1 2 | 25 29 | (-) 949 | -0.007976 |
| 1 1 3 2 | 1 6 2 2 | 26 29 | (-) 950 | 0.003587 |
| 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | 0.005540 |
| 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | -0.005540 |
| 1 1 3 2 | 7 7 1 2 | 24 30 | (-) 981 | 0.004171 |
| 1 1 3 2 | 1 7 2 2 | 26 30 | (-) 983 | 0.005222 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | -0.005540 |
| 1 1 3 2 | 3 7 2 2 | 28 30 | (-) 985 | 0.011003 |
| 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | -0.006024 |
| 1 1 3 2 | 8 8 1 2 | 25 31 | (+) 1015 | -0.003301 |
| 1 1 3 2 | 8 8 1 2 | 25 31 | (-) 1015 | 0.004478 |
| 1 1 3 2 | 1 8 2 2 | 26 31 | (+) 1016 | 0.003784 |
| 1 1 3 2 | 2 8 2 2 | 27 31 | (+) 1017 | -0.003473 |
| 1 1 3 2 | 4 8 2 2 | 29 31 | (-) 1019 | 0.002941 |
| 4 1 1 1 | 1 5 2 2 | 2 13 | (-) 1295 | 0.008512 |
| 4 1 1 1 | 1 8 3 2 | 3 16 | (-) 1347 | 0.004260 |
| 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | 0.003304 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | -0.004147 |
| 4 1 1 1 | 1 3 3 4 | 3 27 | (+) 1534 | 0.005877 |
| 4 1 1 1 | 1 3 3 4 | 3 27 | (-) 1534 | 0.008512 |
| 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | 0.010715 |
| 4 1 1 1 | 1 7 3 4 | 3 31 | (-) 1602 | -0.002919 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | 0.004208 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | -0.004540 |
| 3 1 2 1 | 3 3 2 4 | 11 27 | (-) 1542 | 0.004260 |
| 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | 0.003252 |
| 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | -0.005745 |
| 3 1 2 1 | 1 6 2 4 | 9 30 | (-) 1591 | 0.002801 |
| 3 1 2 1 | 2 6 2 4 | 10 30 | (+) 1592 | -0.003470 |
| 3 1 2 1 | 3 6 2 4 | 11 30 | (+) 1593 | 0.004878 |
| 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | -0.005913 |
| 3 1 2 1 | 1 2 2 5 | 9 34 | (-) 1659 | -0.002954 |
| 3 1 2 1 | 2 2 2 5 | 10 34 | (-) 1660 | -0.002656 |
| 2 1 3 1 | 2 4 1 2 | 13 12 | (-) 1289 | -0.008512 |
| 2 1 3 1 | 3 7 1 2 | 14 15 | (-) 1341 | -0.004260 |
| 2 1 3 1 | 2 2 2 4 | 16 26 | (-) 1530 | -0.003024 |
| 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | -0.004857 |
| 2 1 3 1 | 2 6 1 4 | 13 30 | (+) 1595 | -0.003656 |
| 4 2 1 2 | 1 2 5 2 | 5 45 | (-) 1842 | 0.003024 |
| 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | 0.004857 |
| 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | -0.003304 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | 0.004147 |
| 3 2 2 2 | 1 2 2 2 | 9 45 | (+) 1846 | 0.005877 |
| 3 2 2 2 | 1 2 2 2 | 9 45 | (-) 1846 | 0.008512 |
| 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | -0.003252 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | -0.004208 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | 0.004540 |
| 2 2 3 2 | 3 2 2 2 | 17 45 | (-) 1854 | 0.004260 |
| 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | -0.010715 |
| 4 3 1 3 | 1 3 2 1 | 2 49 | (+) 1907 | 0.003656 |
| 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | 0.005913 |
| 3 3 2 3 | 1 3 2 2 | 9 52 | (-) 1965 | 0.002954 |
| 3 3 2 3 | 2 3 2 2 | 10 52 | (-) 1966 | 0.002656 |
| 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | 0.005745 |
| 2 3 3 3 | 1 2 2 1 | 15 48 | (-) 1903 | -0.002801 |
| 2 3 3 3 | 2 2 2 1 | 16 48 | (+) 1904 | 0.003470 |
| 2 3 3 3 | 3 2 2 1 | 17 48 | (+) 1905 | -0.004878 |
| 2 3 3 3 | 1 3 2 1 | 15 49 | (-) 1920 | 0.002919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9996
Printed all single excitations greater than 0.199564
Printed all double excitations greater than 0.002640
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.1448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5956 %
Double Excitation Contribution (+/-): 0.0959 % / 0.3085 %
||T1||/||T2|| : 15.6935
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 16 | | -0.705455 |
| 3 2 | 2 2 | 10 | | 0.705455 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 5 4 | 14 11 | (-) 344 | 0.014301 |
| 3 2 1 1 | 2 2 4 5 | 11 14 | (-) 440 | 0.014301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9979
Printed all single excitations greater than 0.199595
Printed all double excitations greater than 0.012718
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 52
Number of t2 amplitudes : 2653
Total number of amplitudes in ccsd : 2705
Iter. 1: Coupled cluster RSTAR energy : -460.2352861022161505
Iter. 1: Coupled cluster CCSD energy : -460.2470944671986217
Iter. 2: Coupled cluster CCSD energy : -460.2497672158393129
Iter. 3: Coupled cluster CCSD energy : -460.2498781484727033
Iter. 4: Coupled cluster CCSD energy : -460.2498840454428546
Iter. 5: Coupled cluster CCSD energy : -460.2498800144703637
Iter. 6: Coupled cluster CCSD energy : -460.2498806620950518
Iter. 7: Coupled cluster CCSD energy : -460.2498807022524261
Iter. 8: Coupled cluster CCSD energy : -460.2498806726055136
Iter. 9: Coupled cluster CCSD energy : -460.2498806779888696
CCSD energy converged to within 0.10D-07 is -460.249880677989
Final 2-norm of the CC vector function: 2.22909805D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0793236344
Total RSTAR energy: -460.2352861022
Total CCSD energy: -460.2498806780
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2705
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5242319189 14.2650761600
2 0.7969090303 21.6849978038
3 0.8357132435 22.7409141582
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.725648759101318
@@ 1 2 -459.452971647691527
@@ 1 3 -459.414167434489002
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1389 %
Double Excitation Contribution : 3.8611 %
||T1||/||T2|| : 4.9899
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.970944 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | 0.055208 |
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.065059 |
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.068617 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | -0.044914 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | -0.044914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.196101
Printed all double excitations greater than 0.039300
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.6850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8966 %
Double Excitation Contribution : 5.1034 %
||T1||/||T2|| : 4.3122
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 34 | | 0.888022 |
| 2 2 | 2 2 | 45 | | 0.234881 |
| 3 3 | 2 2 | 51 | | 0.234881 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 4 | 34 26 | 587 | 0.054474 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | 0.061022 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9516
Printed all single excitations greater than 0.194830
Printed all double excitations greater than 0.045182
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.7409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.8789 %
Double Excitation Contribution : 26.1211 %
||T1||/||T2|| : 1.6818
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 25 | | -0.762766 |
| 1 1 | 2 5 | 34 | | 0.233655 |
| 2 2 | 1 2 | 44 | | -0.199530 |
| 3 3 | 1 2 | 50 | | -0.199530 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | -0.138339 |
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | 0.179696 |
| 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | 0.176428 |
| 1 1 2 2 | 5 1 2 2 | 28 24 | 1780 | -0.102643 |
| 4 1 3 2 | 1 1 2 2 | 33 24 | 1930 | 0.102643 |
| 1 4 3 2 | 1 1 2 2 | 26 17 | 2281 | 0.102643 |
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | 0.179696 |
| 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | 0.176428 |
| 1 1 3 3 | 5 1 2 2 | 30 26 | 2400 | 0.102643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9509
Printed all single excitations greater than 0.171906
Printed all double excitations greater than 0.102218
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5358
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4467040971 12.1554368138
2 0.6946114426 18.9013388410
3 0.7530375287 20.4911935186
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.803176580908371
@@ 1 2 -459.555269235395485
@@ 1 3 -459.496843149264180
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.1554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1972 %
Double Excitation Contribution (+/-): 0.1542 % / 0.6487 %
||T1||/||T2|| : 11.1158
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.952035 |
| 1 1 | 2 5 | 34 | | 0.242691 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.019110 |
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.026222 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.021427 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.021427 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.199196
Printed all double excitations greater than 0.017920
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9013 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2154 %
Double Excitation Contribution (+/-): 0.1307 % / 0.6540 %
||T1||/||T2|| : 11.2450
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | -0.243067 |
| 1 1 | 2 5 | 34 | | 0.942743 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | 0.021705 |
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.022873 |
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.018362 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | -0.022282 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | -0.022282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.199214
Printed all double excitations greater than 0.017716
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4488 %
Double Excitation Contribution (+/-): 0.1021 % / 0.4491 %
||T1||/||T2|| : 13.4324
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 25 | | -0.362707 |
| 1 1 | 3 5 | 35 | | -0.201325 |
| 2 2 | 1 2 | 44 | | 0.629234 |
| 3 3 | 1 2 | 50 | | 0.629233 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | -0.019259 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | 0.017307 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | 0.017307 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.199448
Printed all double excitations greater than 0.014848
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2310
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3420322141 9.3071699888
2 0.6094856586 16.5849484268
3 0.8190157644 22.2865526398
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.907848463934556
@@ 2 2 -459.640395019381003
@@ 2 3 -459.430864913564960
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4279 %
Double Excitation Contribution : 3.5721 %
||T1||/||T2|| : 5.1957
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.969431 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.071968 |
| 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | -0.041224 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | 0.049709 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | 0.038620 |
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | -0.061251 |
| 2 2 1 2 | 1 1 4 2 | 10 44 | 1429 | 0.038905 |
| 2 3 1 3 | 3 3 2 2 | 6 52 | 1689 | -0.038905 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.196395
Printed all double excitations greater than 0.037800
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4248 %
Double Excitation Contribution : 3.5752 %
||T1||/||T2|| : 5.1933
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.966348 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | 0.050221 |
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.066321 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | 0.044009 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.038639 |
| 2 2 1 2 | 2 1 4 2 | 11 44 | 1430 | 0.038291 |
| 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | -0.038291 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.196392
Printed all double excitations greater than 0.037817
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4221 %
Double Excitation Contribution : 4.5779 %
||T1||/||T2|| : 4.5655
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 2 | 26 | | 0.970654 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.074611 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.047994 |
| 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.048532 |
| 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | 0.050898 |
| 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.048382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.195369
Printed all double excitations greater than 0.042792
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4587
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3193721780 8.6905590418
2 0.5764531155 15.6860872040
3 0.7923260951 21.5602897928
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.930508499978657
@@ 2 2 -459.673427562520885
@@ 2 3 -459.457554582907278
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0949 %
Double Excitation Contribution (+/-): 0.1642 % / 0.7409 %
||T1||/||T2|| : 10.4637
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.970874 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.032464 |
| 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | 0.020084 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.028176 |
| 2 2 1 2 | 1 1 4 2 | 10 44 | (-) 1429 | 0.019261 |
| 2 3 1 3 | 3 3 2 2 | 6 52 | (-) 1689 | -0.019261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.199093
Printed all double excitations greater than 0.019027
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1196 %
Double Excitation Contribution (+/-): 0.1500 % / 0.7304 %
||T1||/||T2|| : 10.6107
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.970689 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.019275 |
| 1 1 2 1 | 4 7 1 5 | 19 39 | (-) 1273 | 0.020703 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | 0.018866 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | -0.020781 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | -0.023011 |
| 2 2 1 2 | 2 1 4 2 | 11 44 | (-) 1430 | 0.019967 |
| 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | -0.019967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.199118
Printed all double excitations greater than 0.018766
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.5603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8133 %
Double Excitation Contribution (+/-): 0.1403 % / 1.0464 %
||T1||/||T2|| : 9.1250
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 2 | 26 | | 0.976922 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.045575 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | 0.027112 |
| 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.025376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.198810
Printed all double excitations greater than 0.021787
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2310
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3420322141 9.3071699888
2 0.6094856586 16.5849484268
3 0.8190157644 22.2865526398
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.907848463934556
@@ 3 2 -459.640395019381003
@@ 3 3 -459.430864913564960
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4279 %
Double Excitation Contribution : 3.5721 %
||T1||/||T2|| : 5.1957
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.969431 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 7 2 2 4 | 32 26 | 857 | -0.038905 |
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.061251 |
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.071968 |
| 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.041224 |
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | 0.038620 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | 0.049709 |
| 3 3 1 3 | 3 1 5 1 | 15 47 | 1533 | -0.038905 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.196395
Printed all double excitations greater than 0.037800
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4248 %
Double Excitation Contribution : 3.5752 %
||T1||/||T2|| : 5.1933
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.966348 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | -0.038291 |
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | 0.050221 |
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.066321 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | 0.044009 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.038639 |
| 4 3 2 3 | 1 1 1 1 | 16 47 | 1534 | -0.038291 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.196392
Printed all double excitations greater than 0.037817
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4221 %
Double Excitation Contribution : 4.5779 %
||T1||/||T2|| : 4.5655
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 2 | 28 | | 0.970654 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.074611 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.047994 |
| 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | 0.050898 |
| 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.048382 |
| 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | -0.048532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.195369
Printed all double excitations greater than 0.042792
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4587
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3193721780 8.6905590418
2 0.5764531155 15.6860872040
3 0.7923260951 21.5602897928
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.930508499978657
@@ 3 2 -459.673427562520885
@@ 3 3 -459.457554582907278
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0949 %
Double Excitation Contribution (+/-): 0.1642 % / 0.7409 %
||T1||/||T2|| : 10.4637
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.970874 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 7 2 2 4 | 32 26 | (-) 857 | -0.019261 |
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.032464 |
| 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.020084 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.028176 |
| 3 3 1 3 | 3 1 5 1 | 15 47 | (-) 1533 | -0.019261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.199093
Printed all double excitations greater than 0.019027
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1196 %
Double Excitation Contribution (+/-): 0.1500 % / 0.7304 %
||T1||/||T2|| : 10.6107
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.970689 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | -0.019967 |
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.019275 |
| 1 2 3 2 | 7 2 1 1 | 24 42 | (-) 1377 | 0.020703 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | 0.018866 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | -0.020781 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | -0.023011 |
| 4 3 2 3 | 1 1 1 1 | 16 47 | (-) 1534 | -0.019967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.199118
Printed all double excitations greater than 0.018766
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.5603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8133 %
Double Excitation Contribution (+/-): 0.1403 % / 1.0464 %
||T1||/||T2|| : 9.1250
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 2 | 28 | | 0.976922 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.045575 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.027112 |
| 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | 0.025376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.198810
Printed all double excitations greater than 0.021787
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1990
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8495497073 23.1174234916
2 0.8505273533 23.1440265913
3 0.9121150505 24.8199130839
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.400330970661059
@@ 4 2 -459.399353324705487
@@ 4 3 -459.337765627451802
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.1174 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9655 %
Double Excitation Contribution : 3.0345 %
||T1||/||T2|| : 5.6528
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | -0.696086 |
| 3 2 | 1 2 | 9 | | 0.696086 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | 0.035796 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.035796 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.035796 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.035796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.196942
Printed all double excitations greater than 0.034840
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.1440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0881 %
Double Excitation Contribution : 4.9119 %
||T1||/||T2|| : 4.3999
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.689390 |
| 3 2 | 1 2 | 9 | | 0.689390 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | -0.113922 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.061707 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.061707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.195026
Printed all double excitations greater than 0.044325
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.8199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1522 %
Double Excitation Contribution : 2.8478 %
||T1||/||T2|| : 5.8408
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 16 | | 0.696545 |
| 3 2 | 2 2 | 10 | | -0.696545 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 2 2 4 | 28 11 | 358 | -0.038217 |
| 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | 0.038217 |
| 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | -0.038217 |
| 3 1 1 2 | 2 7 4 2 | 11 30 | 968 | -0.038217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.197132
Printed all double excitations greater than 0.033751
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3963
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8142565550 22.1570479628
2 0.8455577622 23.0087971387
3 0.8700084044 23.6741329592
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.435624123016510
@@ 4 2 -459.404322915798161
@@ 4 3 -459.379872273544549
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.1570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3345 %
Double Excitation Contribution (+/-): 0.0999 % / 0.5656 %
||T1||/||T2|| : 12.2171
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.703596 |
| 3 2 | 1 2 | 9 | | 0.703596 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.017180 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.017180 |
| 1 1 3 2 | 3 3 2 2 | 28 26 | (-) 853 | -0.017489 |
| 1 1 3 2 | 7 7 1 2 | 24 30 | (-) 981 | -0.017489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.199333
Printed all double excitations greater than 0.016316
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0088 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2753 %
Double Excitation Contribution (+/-): 0.1134 % / 6.6113 %
||T1||/||T2|| : 3.7243
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.681935 |
| 3 2 | 1 2 | 9 | | -0.681935 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.201772 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.084694 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | 0.084694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.193158
Printed all double excitations greater than 0.051864
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.6741 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 64.2035 %
Double Excitation Contribution (+/-): 0.6892 % / 35.1073 %
||T1||/||T2|| : 1.3392
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.552470 |
| 3 2 | 1 2 | 9 | | -0.552470 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.509171 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | -0.176109 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.176109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.160254
Printed all double excitations greater than 0.119660
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 52
Number of t2 amplitudes : 2653
Total number of amplitudes in ccsd : 2705
Iter. 1: Coupled cluster RSTAR energy : -460.2498806779888696
Iter. 1: Coupled cluster CC3 energy : -460.2521725591740847
Iter. 2: Coupled cluster CC3 energy : -460.2523238314551577
Iter. 3: Coupled cluster CC3 energy : -460.2523610048731939
Iter. 4: Coupled cluster CC3 energy : -460.2523609618887690
Iter. 5: Coupled cluster CC3 energy : -460.2523600702681392
Iter. 6: Coupled cluster CC3 energy : -460.2523599182493967
Iter. 7: Coupled cluster CC3 energy : -460.2523598577828920
Iter. 8: Coupled cluster CC3 energy : -460.2523598613296940
CC3 energy converged to within 0.10D-07 is -460.252359861330
Final 2-norm of the CC vector function: 1.92460589D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0793236344
Total RSTAR energy: -460.2498806780
Total CC3 energy: -460.2523598613
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2705
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.835713
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5223751268 14.2145502773
2 0.7929700905 21.5778137983
3 0.8122380116 22.1021206046
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.729984734522191
@@ 1 2 -459.459389770878090
@@ 1 3 -459.440121849691934
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6053 %
Double Excitation Contribution : 4.3947 %
||T1||/||T2|| : 4.6642
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.968109 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | 0.058477 |
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.074761 |
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.072503 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | -0.047220 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | -0.047220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.195556
Printed all double excitations greater than 0.041927
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.5778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3329 %
Double Excitation Contribution : 10.6671 %
||T1||/||T2|| : 2.8939
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 25 | | 0.268818 |
| 1 1 | 2 5 | 34 | | 0.823338 |
| 2 2 | 2 2 | 45 | | 0.225898 |
| 3 3 | 2 2 | 51 | | 0.225898 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | 0.097395 |
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.109541 |
| 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | -0.097580 |
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.109541 |
| 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | -0.097580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9512
Printed all single excitations greater than 0.189032
Printed all double excitations greater than 0.065321
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.1021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 62.8411 %
Double Excitation Contribution : 37.1589 %
||T1||/||T2|| : 1.3004
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 25 | | -0.606941 |
| 1 1 | 2 5 | 34 | | 0.449355 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.127731 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | -0.130546 |
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | 0.269626 |
| 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | 0.218538 |
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | 0.269626 |
| 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | 0.218538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9190
Printed all single excitations greater than 0.158545
Printed all double excitations greater than 0.121916
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= 0.812238
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.522397 14.215141
2 0.793039 21.579691
3 0.812524 22.109899
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= 0.812524
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.522397 14.215138
2 0.793038 21.579674
3 0.812522 22.109840
Converged root to diff. 0.000002 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.439838180778793
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6102 %
Double Excitation Contribution : 4.3898 %
||T1||/||T2|| : 4.6669
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.968136 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | 0.058450 |
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.074673 |
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.072475 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | -0.047201 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | -0.047201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.195561
Printed all double excitations greater than 0.041903
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.5797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5028 %
Double Excitation Contribution : 10.4972 %
||T1||/||T2|| : 2.9200
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 25 | | 0.266199 |
| 1 1 | 2 5 | 34 | | 0.825255 |
| 2 2 | 2 2 | 45 | | 0.226193 |
| 3 3 | 2 2 | 51 | | 0.226193 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | 0.096678 |
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.107794 |
| 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | -0.096319 |
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.107794 |
| 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | -0.096319 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9515
Printed all single excitations greater than 0.189212
Printed all double excitations greater than 0.064799
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.1098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 62.8243 %
Double Excitation Contribution : 37.1757 %
||T1||/||T2|| : 1.3000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 25 | | -0.610069 |
| 1 1 | 2 5 | 34 | | 0.444463 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.127496 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | -0.131177 |
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | 0.269119 |
| 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | 0.218748 |
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | 0.269119 |
| 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | 0.218748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9186
Printed all single excitations greater than 0.158524
Printed all double excitations greater than 0.121944
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= 0.793038
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.522414 14.215619
2 0.793093 21.581160
Converged root to diff. -0.000055 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.459266785212378
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2156 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6145 %
Double Excitation Contribution : 4.3855 %
||T1||/||T2|| : 4.6693
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.968159 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | 0.058427 |
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.074598 |
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.072449 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | -0.047185 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | -0.047185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.195565
Printed all double excitations greater than 0.041883
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.5812 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6345 %
Double Excitation Contribution : 10.3655 %
||T1||/||T2|| : 2.9406
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 25 | | 0.264151 |
| 1 1 | 2 5 | 34 | | 0.826743 |
| 2 2 | 2 2 | 45 | | 0.226398 |
| 3 3 | 2 2 | 51 | | 0.226398 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | 0.096138 |
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.106430 |
| 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | -0.095311 |
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.106430 |
| 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | -0.095311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9518
Printed all single excitations greater than 0.189351
Printed all double excitations greater than 0.064391
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.522414
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.522643 14.221846
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.522643
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.522643 14.221844
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 -459.729716701486211
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6663 %
Double Excitation Contribution : 4.3337 %
||T1||/||T2|| : 4.6984
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.968439 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | 0.058137 |
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.073561 |
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.072158 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | -0.046993 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | -0.046993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.195618
Printed all double excitations greater than 0.041635
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5358
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.753038
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4459760756 12.1356263420
2 0.6934417462 18.8695097837
3 0.7513112779 20.4442198444
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.806383785716037
@@ 1 2 -459.558918115107247
@@ 1 3 -459.501048583423824
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.1356 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1183 %
Double Excitation Contribution (+/-): 0.1664 % / 0.7153 %
||T1||/||T2|| : 10.6027
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.951832 |
| 1 1 | 2 5 | 34 | | 0.241906 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.021017 |
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.027842 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.022335 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.022335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.199116
Printed all double excitations greater than 0.018780
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1400 %
Double Excitation Contribution (+/-): 0.1431 % / 0.7169 %
||T1||/||T2|| : 10.7369
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | -0.241387 |
| 1 1 | 2 5 | 34 | | 0.942204 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | 0.023560 |
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.023863 |
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.019132 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | -0.023031 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | -0.023031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.199138
Printed all double excitations greater than 0.018547
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4442 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3704 %
Double Excitation Contribution (+/-): 0.1098 % / 0.5198 %
||T1||/||T2|| : 12.5635
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 25 | | -0.362547 |
| 1 1 | 3 5 | 35 | | -0.199706 |
| 2 2 | 1 2 | 44 | | 0.629151 |
| 3 3 | 1 2 | 50 | | 0.629150 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | -0.022053 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | 0.018745 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | 0.018745 |
| 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | -0.015935 |
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | 0.015935 |
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | -0.015935 |
| 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | 0.015935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.199369
Printed all double excitations greater than 0.015869
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= 0.751311
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.445976 12.135623
2 0.693442 18.869517
3 0.751312 20.444237
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.501047948672920
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.1356 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1183 %
Double Excitation Contribution (+/-): 0.1664 % / 0.7153 %
||T1||/||T2|| : 10.6027
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.951833 |
| 1 1 | 2 5 | 34 | | 0.241905 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.021017 |
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.027842 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.022335 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.022335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.199116
Printed all double excitations greater than 0.018780
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1400 %
Double Excitation Contribution (+/-): 0.1431 % / 0.7169 %
||T1||/||T2|| : 10.7369
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | -0.241386 |
| 1 1 | 2 5 | 34 | | 0.942205 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | 0.023560 |
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.023863 |
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.019132 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | -0.023031 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | -0.023031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.199138
Printed all double excitations greater than 0.018547
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4442 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3704 %
Double Excitation Contribution (+/-): 0.1098 % / 0.5198 %
||T1||/||T2|| : 12.5635
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 25 | | -0.362548 |
| 1 1 | 3 5 | 35 | | -0.199705 |
| 2 2 | 1 2 | 44 | | 0.629151 |
| 3 3 | 1 2 | 50 | | 0.629150 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | -0.022053 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | 0.018745 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | 0.018745 |
| 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | -0.015935 |
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | 0.015935 |
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | -0.015935 |
| 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | 0.015935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.199369
Printed all double excitations greater than 0.015869
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= 0.693442
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.446004 12.136386
2 0.693479 18.870513
Converged root to diff. -0.000037 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.558881244172881
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.1364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1197 %
Double Excitation Contribution (+/-): 0.1662 % / 0.7141 %
||T1||/||T2|| : 10.6112
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.951841 |
| 1 1 | 2 5 | 34 | | 0.241913 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.020981 |
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.027815 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.022318 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.022318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.199118
Printed all double excitations greater than 0.018765
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1413 %
Double Excitation Contribution (+/-): 0.1428 % / 0.7158 %
||T1||/||T2|| : 10.7453
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | -0.241413 |
| 1 1 | 2 5 | 34 | | 0.942208 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | 0.023530 |
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.023850 |
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.019119 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | -0.023018 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | -0.023018 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.199139
Printed all double excitations greater than 0.018533
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.446004
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.446125 12.139678
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.446125
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.446125 12.139678
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 -459.806234881449257
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.1397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1261 %
Double Excitation Contribution (+/-): 0.1652 % / 0.7087 %
||T1||/||T2|| : 10.6501
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.951869 |
| 1 1 | 2 5 | 34 | | 0.241929 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.020808 |
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.027683 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.022251 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.022251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.199124
Printed all double excitations greater than 0.018697
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2310
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.819016
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3401516747 9.2559979095
2 0.6074686718 16.5300634247
3 0.8164814632 22.2175907961
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.912208186646296
@@ 2 2 -459.644891189498139
@@ 2 3 -459.435878398105558
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2560 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9244 %
Double Excitation Contribution : 4.0756 %
||T1||/||T2|| : 4.8514
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.966393 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.084002 |
| 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | -0.044172 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | 0.052393 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | 0.041555 |
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | -0.065634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.195882
Printed all double excitations greater than 0.040376
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9894 %
Double Excitation Contribution : 4.0106 %
||T1||/||T2|| : 4.8922
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.964014 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.040160 |
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | 0.052952 |
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.069766 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | 0.051099 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.042809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.195948
Printed all double excitations greater than 0.040053
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0713 %
Double Excitation Contribution : 5.9287 %
||T1||/||T2|| : 3.9834
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 2 | 26 | | 0.963338 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.116338 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.062355 |
| 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.050609 |
| 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | 0.051923 |
| 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.048899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.193981
Printed all double excitations greater than 0.048698
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= 0.816481
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.340153 9.256036
2 0.607470 16.530100
3 0.816484 22.217671
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.435875454825464
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2560 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9244 %
Double Excitation Contribution : 4.0756 %
||T1||/||T2|| : 4.8514
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.966393 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.084002 |
| 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | -0.044172 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | 0.052393 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | 0.041556 |
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | -0.065634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.195882
Printed all double excitations greater than 0.040376
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9894 %
Double Excitation Contribution : 4.0106 %
||T1||/||T2|| : 4.8922
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.964014 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.040159 |
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | 0.052952 |
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.069766 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | 0.051099 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.042809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.195948
Printed all double excitations greater than 0.040053
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0713 %
Double Excitation Contribution : 5.9287 %
||T1||/||T2|| : 3.9834
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 2 | 26 | | 0.963338 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.116338 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.062355 |
| 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.050609 |
| 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | 0.051923 |
| 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.048899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.193981
Printed all double excitations greater than 0.048698
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= 0.607470
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.340311 9.260342
2 0.607631 16.534474
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= 0.607631
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.340311 9.260340
2 0.607631 16.534472
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.644729185598123
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9640 %
Double Excitation Contribution : 4.0360 %
||T1||/||T2|| : 4.8761
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.966633 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.082964 |
| 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | -0.043992 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | 0.052178 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | 0.041317 |
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | -0.065328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.195922
Printed all double excitations greater than 0.040180
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0229 %
Double Excitation Contribution : 3.9771 %
||T1||/||T2|| : 4.9137
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.964201 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | 0.052747 |
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.069565 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | 0.050524 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.042559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.195983
Printed all double excitations greater than 0.039885
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.340311
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.340496 9.265372
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.340496
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.340496 9.265370
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -459.911863767638067
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2654 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0055 %
Double Excitation Contribution : 3.9945 %
||T1||/||T2|| : 4.9025
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.966885 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.081890 |
| 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | -0.043796 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | 0.051952 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | 0.041070 |
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | -0.064999 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.195965
Printed all double excitations greater than 0.039972
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4587
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.792326
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3179621208 8.6521894334
2 0.5748897803 15.6435466906
3 0.7894479858 21.4819724558
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.934397740525696
@@ 2 2 -459.677470081011961
@@ 2 3 -459.462911875516284
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9769 %
Double Excitation Contribution (+/-): 0.1828 % / 0.8402 %
||T1||/||T2|| : 9.8360
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.969738 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.037958 |
| 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | 0.021567 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.029897 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | -0.020285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.198974
Printed all double excitations greater than 0.020229
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9884 %
Double Excitation Contribution (+/-): 0.1777 % / 0.8339 %
||T1||/||T2|| : 9.8921
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.969985 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.025374 |
| 1 1 2 1 | 4 7 1 5 | 19 39 | (-) 1273 | 0.022169 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | 0.022584 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | -0.023581 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | -0.025483 |
| 2 2 1 2 | 2 1 4 2 | 11 44 | (-) 1430 | 0.020362 |
| 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | -0.020362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.198986
Printed all double excitations greater than 0.020116
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1649 %
Double Excitation Contribution (+/-): 0.1437 % / 1.6914 %
||T1||/||T2|| : 7.3140
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 2 | 26 | | 0.973199 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.080525 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | 0.038913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.198156
Printed all double excitations greater than 0.027093
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= 0.789448
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.317962 8.652178
2 0.574889 15.643536
3 0.789449 21.482014
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.462910363070534
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9769 %
Double Excitation Contribution (+/-): 0.1828 % / 0.8402 %
||T1||/||T2|| : 9.8360
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.969740 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.037958 |
| 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | 0.021567 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.029897 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | -0.020285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.198974
Printed all double excitations greater than 0.020229
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9884 %
Double Excitation Contribution (+/-): 0.1777 % / 0.8339 %
||T1||/||T2|| : 9.8921
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.969987 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.025373 |
| 1 1 2 1 | 4 7 1 5 | 19 39 | (-) 1273 | 0.022169 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | 0.022583 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | -0.023581 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | -0.025483 |
| 2 2 1 2 | 2 1 4 2 | 11 44 | (-) 1430 | 0.020362 |
| 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | -0.020362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.198986
Printed all double excitations greater than 0.020116
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1649 %
Double Excitation Contribution (+/-): 0.1437 % / 1.6914 %
||T1||/||T2|| : 7.3140
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 2 | 26 | | 0.973200 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.080525 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | 0.038913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.198156
Printed all double excitations greater than 0.027093
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= 0.574889
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.318098 8.655891
2 0.575026 15.647260
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= 0.575026
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.318098 8.655892
2 0.575026 15.647260
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.677333620197373
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9864 %
Double Excitation Contribution (+/-): 0.1813 % / 0.8323 %
||T1||/||T2|| : 9.8821
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.969837 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.037470 |
| 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | 0.021476 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.029757 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | -0.020171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.198984
Printed all double excitations greater than 0.020136
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9994 %
Double Excitation Contribution (+/-): 0.1753 % / 0.8253 %
||T1||/||T2|| : 9.9470
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.970065 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.024746 |
| 1 1 2 1 | 4 7 1 5 | 19 39 | (-) 1273 | 0.022071 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | 0.022256 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | -0.023357 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | -0.025311 |
| 2 2 1 2 | 2 1 4 2 | 11 44 | (-) 1430 | 0.020338 |
| 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | -0.020338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.198997
Printed all double excitations greater than 0.020006
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.318098
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.318246 8.659903
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.318246
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.318246 8.659903
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -459.934114255899033
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9957 %
Double Excitation Contribution (+/-): 0.1799 % / 0.8245 %
||T1||/||T2|| : 9.9282
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.969934 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.037003 |
| 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | 0.021379 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.029621 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | -0.020059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.198993
Printed all double excitations greater than 0.020043
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2310
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.819016
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3401516747 9.2559979095
2 0.6074686718 16.5300634247
3 0.8164814632 22.2175907961
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.912208186646296
@@ 3 2 -459.644891189498139
@@ 3 3 -459.435878398105558
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2560 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9244 %
Double Excitation Contribution : 4.0756 %
||T1||/||T2|| : 4.8514
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.966393 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.065634 |
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.084002 |
| 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.044172 |
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | 0.041555 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | 0.052393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.195882
Printed all double excitations greater than 0.040376
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9894 %
Double Excitation Contribution : 4.0106 %
||T1||/||T2|| : 4.8922
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.964014 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.040160 |
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | 0.052952 |
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.069766 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | 0.051099 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.042809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.195948
Printed all double excitations greater than 0.040053
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0713 %
Double Excitation Contribution : 5.9287 %
||T1||/||T2|| : 3.9834
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 2 | 28 | | 0.963338 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.116338 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.062355 |
| 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | 0.051923 |
| 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.048899 |
| 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | -0.050609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.193981
Printed all double excitations greater than 0.048698
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= 0.816481
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.340153 9.256036
2 0.607470 16.530100
3 0.816484 22.217671
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.435875454825464
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2560 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9244 %
Double Excitation Contribution : 4.0756 %
||T1||/||T2|| : 4.8514
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.966393 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.065634 |
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.084002 |
| 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.044172 |
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | 0.041556 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | 0.052393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.195882
Printed all double excitations greater than 0.040376
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9894 %
Double Excitation Contribution : 4.0106 %
||T1||/||T2|| : 4.8922
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.964014 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.040159 |
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | 0.052952 |
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.069766 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | 0.051099 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.042809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.195948
Printed all double excitations greater than 0.040053
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0713 %
Double Excitation Contribution : 5.9287 %
||T1||/||T2|| : 3.9834
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 2 | 28 | | 0.963338 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.116338 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.062355 |
| 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | 0.051923 |
| 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.048899 |
| 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | -0.050609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.193981
Printed all double excitations greater than 0.048698
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= 0.607470
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.340311 9.260342
2 0.607631 16.534474
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= 0.607631
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.340311 9.260340
2 0.607631 16.534472
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.644729185598123
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9640 %
Double Excitation Contribution : 4.0360 %
||T1||/||T2|| : 4.8761
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.966633 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.065328 |
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.082964 |
| 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.043992 |
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | 0.041317 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | 0.052178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.195922
Printed all double excitations greater than 0.040180
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0229 %
Double Excitation Contribution : 3.9771 %
||T1||/||T2|| : 4.9137
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.964201 |
+-----------------------------------------------------------------------------+
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | 0.052747 |
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.069565 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | 0.050524 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.042559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.195983
Printed all double excitations greater than 0.039885
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.340311
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.340496 9.265372
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.340496
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.340496 9.265370
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -459.911863767638067
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2654 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0055 %
Double Excitation Contribution : 3.9945 %
||T1||/||T2|| : 4.9025
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.966885 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.064999 |
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.081890 |
| 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.043796 |
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | 0.041070 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | 0.051952 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.195965
Printed all double excitations greater than 0.039972
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4587
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.792326
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3179621208 8.6521894334
2 0.5748897803 15.6435466906
3 0.7894479858 21.4819724557
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.934397740525696
@@ 3 2 -459.677470081011961
@@ 3 3 -459.462911875516284
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9769 %
Double Excitation Contribution (+/-): 0.1828 % / 0.8402 %
||T1||/||T2|| : 9.8360
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.969738 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.037958 |
| 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.021567 |
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | -0.020285 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.029897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.198974
Printed all double excitations greater than 0.020229
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9884 %
Double Excitation Contribution (+/-): 0.1777 % / 0.8339 %
||T1||/||T2|| : 9.8921
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.969985 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | -0.020362 |
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.025374 |
| 1 2 3 2 | 7 2 1 1 | 24 42 | (-) 1377 | 0.022169 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | 0.022584 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | -0.023581 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | -0.025483 |
| 4 3 2 3 | 1 1 1 1 | 16 47 | (-) 1534 | -0.020362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.198986
Printed all double excitations greater than 0.020116
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1649 %
Double Excitation Contribution (+/-): 0.1437 % / 1.6914 %
||T1||/||T2|| : 7.3140
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 2 | 28 | | 0.973199 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.080525 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.038913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.198156
Printed all double excitations greater than 0.027093
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= 0.789448
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.317962 8.652178
2 0.574889 15.643536
3 0.789449 21.482014
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.462910363070534
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9769 %
Double Excitation Contribution (+/-): 0.1828 % / 0.8402 %
||T1||/||T2|| : 9.8360
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.969740 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.037958 |
| 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.021567 |
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | -0.020285 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.029897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.198974
Printed all double excitations greater than 0.020229
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9884 %
Double Excitation Contribution (+/-): 0.1777 % / 0.8339 %
||T1||/||T2|| : 9.8921
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.969987 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | -0.020362 |
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.025373 |
| 1 2 3 2 | 7 2 1 1 | 24 42 | (-) 1377 | 0.022169 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | 0.022583 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | -0.023581 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | -0.025483 |
| 4 3 2 3 | 1 1 1 1 | 16 47 | (-) 1534 | -0.020362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.198986
Printed all double excitations greater than 0.020116
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1649 %
Double Excitation Contribution (+/-): 0.1437 % / 1.6914 %
||T1||/||T2|| : 7.3140
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 2 | 28 | | 0.973200 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.080525 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.038913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.198156
Printed all double excitations greater than 0.027093
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= 0.574889
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.318098 8.655891
2 0.575026 15.647260
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= 0.575026
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.318098 8.655892
2 0.575026 15.647260
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.677333620197373
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9864 %
Double Excitation Contribution (+/-): 0.1813 % / 0.8323 %
||T1||/||T2|| : 9.8821
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.969837 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.037470 |
| 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.021476 |
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | -0.020171 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.029757 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.198984
Printed all double excitations greater than 0.020136
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9994 %
Double Excitation Contribution (+/-): 0.1753 % / 0.8253 %
||T1||/||T2|| : 9.9470
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.970065 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | -0.020338 |
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.024746 |
| 1 2 3 2 | 7 2 1 1 | 24 42 | (-) 1377 | 0.022071 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | 0.022256 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | -0.023357 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | -0.025311 |
| 4 3 2 3 | 1 1 1 1 | 16 47 | (-) 1534 | -0.020338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.198997
Printed all double excitations greater than 0.020006
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.318098
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.318246 8.659903
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.318246
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.318246 8.659903
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -459.934114255899033
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9957 %
Double Excitation Contribution (+/-): 0.1799 % / 0.8245 %
||T1||/||T2|| : 9.9282
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.969934 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.037003 |
| 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.021379 |
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | -0.020059 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.029621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.198993
Printed all double excitations greater than 0.020043
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1990
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.912115
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8241844365 22.4271993622
2 0.8472682048 23.0553406501
3 0.8540480009 23.2398282857
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.428175424803669
@@ 4 2 -459.405091656515822
@@ 4 3 -459.398311860450121
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.4272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.3203 %
Double Excitation Contribution : 85.6797 %
||T1||/||T2|| : 0.4088
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | -0.261345 |
| 3 2 | 1 2 | 9 | | -0.261345 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.811614 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.265876 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | 0.265876 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.075684
Printed all double excitations greater than 0.185127
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7665 %
Double Excitation Contribution : 3.2335 %
||T1||/||T2|| : 5.4705
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | -0.695334 |
| 3 2 | 1 2 | 9 | | 0.695334 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | 0.036362 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.036362 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.036362 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.036362 |
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.036161 |
| 1 1 3 2 | 3 3 2 2 | 28 26 | 853 | -0.036161 |
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.036161 |
| 1 1 3 2 | 7 7 1 2 | 24 30 | 981 | -0.036161 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.196740
Printed all double excitations greater than 0.035964
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.2398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.9218 %
Double Excitation Contribution : 15.0782 %
||T1||/||T2|| : 2.3732
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.650648 |
| 3 2 | 1 2 | 9 | | 0.650648 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.329662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.184306
Printed all double excitations greater than 0.077661
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= 0.854048
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.826106 22.479482
2 0.847318 23.056693
3 0.854459 23.251022
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= 0.854459
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.826093 22.479125
2 0.847318 23.056684
3 0.854456 23.250941
Converged root to diff. 0.000003 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.397903483485493
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.4791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.3588 %
Double Excitation Contribution : 83.6412 %
||T1||/||T2|| : 0.4422
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | -0.280117 |
| 3 2 | 1 2 | 9 | | -0.280117 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.799991 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.264542 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | 0.264542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.080892
Printed all double excitations greater than 0.182911
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7706 %
Double Excitation Contribution : 3.2294 %
||T1||/||T2|| : 5.4741
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | -0.695349 |
| 3 2 | 1 2 | 9 | | 0.695349 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | 0.036356 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.036356 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.036356 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.036356 |
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.036132 |
| 1 1 3 2 | 3 3 2 2 | 28 26 | 853 | -0.036132 |
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.036132 |
| 1 1 3 2 | 7 7 1 2 | 24 30 | 981 | -0.036132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.196744
Printed all double excitations greater than 0.035941
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.2509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.2192 %
Double Excitation Contribution : 16.7808 %
||T1||/||T2|| : 2.2269
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.643948 |
| 3 2 | 1 2 | 9 | | 0.643948 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.350367 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.082954 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | 0.082954 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.182449
Printed all double excitations greater than 0.081929
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= 0.847318
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.826318 22.485265
2 0.847323 23.056835
Converged root to diff. -0.000006 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.405036731507607
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.4853 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.6227 %
Double Excitation Contribution : 83.3773 %
||T1||/||T2|| : 0.4465
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | -0.282433 |
| 3 2 | 1 2 | 9 | | -0.282433 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.798503 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.264334 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | 0.264334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.081542
Printed all double excitations greater than 0.182622
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7706 %
Double Excitation Contribution : 3.2294 %
||T1||/||T2|| : 5.4741
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | -0.695349 |
| 3 2 | 1 2 | 9 | | 0.695349 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | 0.036356 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.036356 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.036356 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.036356 |
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.036132 |
| 1 1 3 2 | 3 3 2 2 | 28 26 | 853 | -0.036132 |
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.036132 |
| 1 1 3 2 | 7 7 1 2 | 24 30 | 981 | -0.036132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.196744
Printed all double excitations greater than 0.035941
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.826318
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.826970 22.503002
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.826970
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.826950 22.502464
Converged root to diff. 0.000020 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.425409515979425
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.5025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.4267 %
Double Excitation Contribution : 82.5733 %
||T1||/||T2|| : 0.4594
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | -0.289432 |
| 3 2 | 1 2 | 9 | | -0.289432 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.793957 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.263683 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | 0.263683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.083491
Printed all double excitations greater than 0.181740
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3963
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.870008
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7723522590 21.0167740655
2 0.8119166498 22.0933759043
3 0.8505450374 23.1445077998
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.480007602315482
@@ 4 2 -459.440443211523188
@@ 4 3 -459.401814823957181
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.0168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.3367 %
Double Excitation Contribution (+/-): 0.6934 % / 92.9699 %
||T1||/||T2|| : 0.2601
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | -0.163152 |
| 2 3 | 2 2 | 16 | | -0.070676 |
| 3 2 | 1 2 | 9 | | 0.163152 |
| 3 2 | 2 2 | 10 | | 0.070676 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.853885 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | -0.269190 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.269190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.050346
Printed all double excitations greater than 0.193560
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2802 %
Double Excitation Contribution (+/-): 0.1028 % / 0.6171 %
||T1||/||T2|| : 11.7439
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.703385 |
| 3 2 | 1 2 | 9 | | 0.703385 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.017464 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.017464 |
| 1 1 3 2 | 3 3 2 2 | 28 26 | (-) 853 | -0.019054 |
| 1 1 3 2 | 7 7 1 2 | 24 30 | (-) 981 | -0.019054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.199279
Printed all double excitations greater than 0.016969
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6653 %
Double Excitation Contribution (+/-): 0.2584 % / 1.0763 %
||T1||/||T2|| : 8.5979
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.702264 |
| 3 2 | 1 2 | 9 | | -0.702264 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.056937 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | 0.037464 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.198661
Printed all double excitations greater than 0.023106
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= 0.850545
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.773119 21.037625
2 0.811929 22.093707
3 0.850572 23.145248
Converged root to diff. -0.000027 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.401787628736599
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.0376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.4772 %
Double Excitation Contribution (+/-): 0.6936 % / 92.8292 %
||T1||/||T2|| : 0.2632
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | -0.165193 |
| 2 3 | 2 2 | 16 | | -0.070901 |
| 3 2 | 1 2 | 9 | | 0.165193 |
| 3 2 | 2 2 | 10 | | 0.070901 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.852828 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | -0.269513 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.269513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.050901
Printed all double excitations greater than 0.193414
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2802 %
Double Excitation Contribution (+/-): 0.1028 % / 0.6171 %
||T1||/||T2|| : 11.7439
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.703385 |
| 3 2 | 1 2 | 9 | | 0.703385 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.017464 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.017464 |
| 1 1 3 2 | 3 3 2 2 | 28 26 | (-) 853 | -0.019054 |
| 1 1 3 2 | 7 7 1 2 | 24 30 | (-) 981 | -0.019054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.199279
Printed all double excitations greater than 0.016969
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6587 %
Double Excitation Contribution (+/-): 0.2590 % / 1.0823 %
||T1||/||T2|| : 8.5765
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.702240 |
| 3 2 | 1 2 | 9 | | -0.702240 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.057438 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | 0.037540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.198654
Printed all double excitations greater than 0.023163
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= 0.811929
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.774599 21.077899
2 0.811953 22.094352
Converged root to diff. -0.000024 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.440407336883311
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.0779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.7636 %
Double Excitation Contribution (+/-): 0.6940 % / 92.5424 %
||T1||/||T2|| : 0.2693
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | -0.169201 |
| 2 3 | 2 2 | 16 | | -0.071532 |
| 3 2 | 1 2 | 9 | | 0.169201 |
| 3 2 | 2 2 | 10 | | 0.071532 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.850743 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | -0.270073 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.270073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.052014
Printed all double excitations greater than 0.193118
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2802 %
Double Excitation Contribution (+/-): 0.1028 % / 0.6171 %
||T1||/||T2|| : 11.7439
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.703385 |
| 3 2 | 1 2 | 9 | | 0.703385 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.017464 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.017464 |
| 1 1 3 2 | 3 3 2 2 | 28 26 | (-) 853 | -0.019054 |
| 1 1 3 2 | 7 7 1 2 | 24 30 | (-) 981 | -0.019054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.199279
Printed all double excitations greater than 0.016969
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.774599
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.775976 21.115391
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.775976
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.775930 21.114119
Converged root to diff. 0.000047 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.476430259937160
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.1141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.0430 %
Double Excitation Contribution (+/-): 0.6941 % / 92.2629 %
||T1||/||T2|| : 0.2753
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | -0.173072 |
| 2 3 | 2 2 | 16 | | -0.072023 |
| 3 2 | 1 2 | 9 | | 0.173072 |
| 3 2 | 2 2 | 10 | | 0.072023 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.848735 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | -0.270583 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.270583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.053077
Printed all double excitations greater than 0.192828
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -460.0793236344
Total MP2 energy: -460.2348848981
Total CC2 energy: -460.2352861022
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5290639 | 14.39656 | 116116.103 | 97.52 |
| ^1A1 | 2 | 0.8057188 | 21.92473 | 176834.845 | 97.78 |
| ^1A1 | 3 | 0.8578462 | 23.34318 | 188275.486 | 98.69 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4496186 | 12.23474 | 98679.872 | 99.44 |
| ^3A1 | 2 | 0.6985849 | 19.00946 | 153321.666 | 99.49 |
| ^3A1 | 3 | 0.7563794 | 20.58213 | 166006.084 | 99.75 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3455297 | 9.40234 | 75834.993 | 97.64 |
| ^1B1 | 2 | 0.6149152 | 16.73269 | 134958.285 | 97.77 |
| ^1B1 | 3 | 0.8290167 | 22.55869 | 181948.132 | 97.89 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3216522 | 8.75260 | 70594.493 | 99.33 |
| ^3B1 | 2 | 0.5801384 | 15.78637 | 127325.651 | 99.37 |
| ^3B1 | 3 | 0.8005770 | 21.78481 | 175706.343 | 99.45 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3455297 | 9.40234 | 75834.993 | 97.64 |
| ^1B2 | 2 | 0.6149152 | 16.73269 | 134958.285 | 97.77 |
| ^1B2 | 3 | 0.8290167 | 22.55869 | 181948.132 | 97.89 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3216522 | 8.75260 | 70594.493 | 99.33 |
| ^3B2 | 2 | 0.5801384 | 15.78637 | 127325.651 | 99.37 |
| ^3B2 | 3 | 0.8005770 | 21.78481 | 175706.343 | 99.45 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8570813 | 23.32237 | 188107.598 | 98.53 |
| ^1A2 | 2 | 0.8578463 | 23.34318 | 188275.496 | 98.53 |
| ^1A2 | 3 | 0.9183874 | 24.99059 | 201562.745 | 98.57 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.8188587 | 22.28228 | 179718.705 | 99.62 |
| ^3A2 | 2 | 0.8599544 | 23.40055 | 188738.184 | 99.56 |
| ^3A2 | 3 | 0.9240562 | 25.14485 | 202806.887 | 99.60 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.7062222026
2 ^1A1 -459.4295672567
3 ^1A1 -459.3774398624
1 ^3A1 -459.7856675205
2 ^3A1 -459.5367011862
3 ^3A1 -459.4789067237
1 ^1B1 -459.8897564489
2 ^1B1 -459.6203709070
3 ^1B1 -459.4062694063
1 ^3B1 -459.9136339229
2 ^3B1 -459.6551477434
3 ^3B1 -459.4347090906
1 ^1B2 -459.8897564489
2 ^1B2 -459.6203709070
3 ^1B2 -459.4062694063
1 ^3B2 -459.9136339229
2 ^3B2 -459.6551477434
3 ^3B2 -459.4347090906
1 ^1A2 -459.3782048162
2 ^1A2 -459.3774398145
3 ^1A2 -459.3168986539
1 ^3A2 -459.4164274236
2 ^3A2 -459.3753316538
3 ^3A2 -459.3112299254
Total SCF energy: -460.0793236344
Total RSTAR energy: -460.2352861022
Total CCSD energy: -460.2498806780
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5242319 | 14.26508 | 115055.606 | 96.14 |
| ^1A1 | 2 | 0.7969090 | 21.68500 | 174901.314 | 94.90 |
| ^1A1 | 3 | 0.8357132 | 22.74091 | 183417.854 | 73.88 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4467041 | 12.15544 | 98040.216 | 99.20 |
| ^3A1 | 2 | 0.6946114 | 18.90134 | 152449.589 | 99.22 |
| ^3A1 | 3 | 0.7530375 | 20.49119 | 165272.632 | 99.45 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3420322 | 9.30717 | 75067.393 | 96.43 |
| ^1B1 | 2 | 0.6094857 | 16.58495 | 133766.639 | 96.42 |
| ^1B1 | 3 | 0.8190158 | 22.28655 | 179753.181 | 95.42 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3193722 | 8.69056 | 70094.090 | 99.09 |
| ^3B1 | 2 | 0.5764531 | 15.68609 | 126516.834 | 99.12 |
| ^3B1 | 3 | 0.7923261 | 21.56029 | 173895.476 | 98.81 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3420322 | 9.30717 | 75067.393 | 96.43 |
| ^1B2 | 2 | 0.6094857 | 16.58495 | 133766.639 | 96.42 |
| ^1B2 | 3 | 0.8190158 | 22.28655 | 179753.181 | 95.42 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3193722 | 8.69056 | 70094.090 | 99.09 |
| ^3B2 | 2 | 0.5764531 | 15.68609 | 126516.834 | 99.12 |
| ^3B2 | 3 | 0.7923261 | 21.56029 | 173895.476 | 98.81 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8495497 | 23.11742 | 186454.607 | 96.97 |
| ^1A2 | 2 | 0.8505274 | 23.14403 | 186669.176 | 95.09 |
| ^1A2 | 3 | 0.9121151 | 24.81991 | 200186.113 | 97.15 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.8142566 | 22.15705 | 178708.656 | 99.33 |
| ^3A2 | 2 | 0.8455578 | 23.00880 | 185578.476 | 93.28 |
| ^3A2 | 3 | 0.8700084 | 23.67413 | 190944.772 | 64.20 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.7256487591
2 ^1A1 -459.4529716477
3 ^1A1 -459.4141674345
1 ^3A1 -459.8031765809
2 ^3A1 -459.5552692354
3 ^3A1 -459.4968431493
1 ^1B1 -459.9078484639
2 ^1B1 -459.6403950194
3 ^1B1 -459.4308649136
1 ^3B1 -459.9305085000
2 ^3B1 -459.6734275625
3 ^3B1 -459.4575545829
1 ^1B2 -459.9078484639
2 ^1B2 -459.6403950194
3 ^1B2 -459.4308649136
1 ^3B2 -459.9305085000
2 ^3B2 -459.6734275625
3 ^3B2 -459.4575545829
1 ^1A2 -459.4003309707
2 ^1A2 -459.3993533247
3 ^1A2 -459.3377656275
1 ^3A2 -459.4356241230
2 ^3A2 -459.4043229158
3 ^3A2 -459.3798722735
Total SCF energy: -460.0793236344
Total RSTAR energy: -460.2498806780
Total CC3 energy: -460.2523598613
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5226432 | 14.22184 | 114706.914 | 95.67 |
| ^1A1 | 2 | 0.7930931 | 21.58116 | 174063.809 | 89.63 |
| ^1A1 | 3 | 0.8125217 | 22.10984 | 178327.895 | 62.82 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4461250 | 12.13968 | 97913.115 | 99.13 |
| ^3A1 | 2 | 0.6934786 | 18.87051 | 152200.962 | 99.14 |
| ^3A1 | 3 | 0.7513119 | 20.44424 | 164893.904 | 99.37 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3404961 | 9.26537 | 74730.254 | 96.01 |
| ^1B1 | 2 | 0.6076307 | 16.53447 | 133359.517 | 96.02 |
| ^1B1 | 3 | 0.8164844 | 22.21767 | 179197.612 | 94.07 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3182456 | 8.65990 | 69846.836 | 99.00 |
| ^3B1 | 2 | 0.5750262 | 15.64726 | 126203.671 | 99.00 |
| ^3B1 | 3 | 0.7894495 | 21.48201 | 173264.136 | 98.16 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3404961 | 9.26537 | 74730.254 | 96.01 |
| ^1B2 | 2 | 0.6076307 | 16.53447 | 133359.517 | 96.02 |
| ^1B2 | 3 | 0.8164844 | 22.21767 | 179197.612 | 94.07 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3182456 | 8.65990 | 69846.836 | 99.00 |
| ^3B2 | 2 | 0.5750262 | 15.64726 | 126203.671 | 99.00 |
| ^3B2 | 3 | 0.7894495 | 21.48201 | 173264.136 | 98.16 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8269503 | 22.50246 | 181494.621 | 17.43 |
| ^1A2 | 2 | 0.8473231 | 23.05684 | 185965.930 | 96.77 |
| ^1A2 | 3 | 0.8544564 | 23.25094 | 187531.497 | 83.22 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.7759296 | 21.11412 | 170296.862 | 7.04 |
| ^3A2 | 2 | 0.8119525 | 22.09435 | 178202.979 | 99.28 |
| ^3A2 | 3 | 0.8505722 | 23.14525 | 186679.025 | 98.66 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.7297167015
2 ^1A1 -459.4592667852
3 ^1A1 -459.4398381808
1 ^3A1 -459.8062348814
2 ^3A1 -459.5588812442
3 ^3A1 -459.5010479487
1 ^1B1 -459.9118637676
2 ^1B1 -459.6447291856
3 ^1B1 -459.4358754548
1 ^3B1 -459.9341142559
2 ^3B1 -459.6773336202
3 ^3B1 -459.4629103631
1 ^1B2 -459.9118637676
2 ^1B2 -459.6447291856
3 ^1B2 -459.4358754548
1 ^3B2 -459.9341142559
2 ^3B2 -459.6773336202
3 ^3B2 -459.4629103631
1 ^1A2 -459.4254095160
2 ^1A2 -459.4050367315
3 ^1A2 -459.3979034835
1 ^3A2 -459.4764302599
2 ^3A2 -459.4404073369
3 ^3A2 -459.4017876287
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 403.391 125.502
Date and time (Linux) : Thu Jan 16 08:19:02 2020
Host name : nazare094.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 6 minutes 44 seconds
Total wall time used in DALTON: 2 minutes 6 seconds
Date and time (Linux) : Thu Jan 16 08:19:02 2020
Host name : nazare094.cluster
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