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BSE-PES/Data/diatomics/HCl/DZ-FC/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 08:08:33 2020
Host name : nazare094.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/HCl/DZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
5 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=1.0 Atoms=1
H 0.0000000 0.0000000000 0.000
Charge=17.0 Atoms=1
Cl 0.00000000 0.0000000000 2.200
*******************************************************************
*********** 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: 0.07 seconds
Total wall time used in HERMIT: 0.04 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 9 3 3 1
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-104.884403 -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 08:08:33 2020
Host name : nazare094.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 18
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 24 | 13 5 5 1
@ Number of basis functions 24 | 13 5 5 1
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 9 | 5 2 2 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 18 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -459.975213627 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 : 0.026 0.006
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -460.079323634350
@ Nuclear repulsion: 7.727272727273
@ Electronic energy: -467.806596361623
@ Final gradient norm: 0.000000854194
Date and time (Linux) : Thu Jan 16 08:08:33 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 : 0.06 seconds
Total wall time used in SIRIUS : 0.01 seconds
Date and time (Linux) : Thu Jan 16 08:08:33 2020
Host name : nazare094.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -104.8408
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.5672
Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.0366
Freezing HF-orbital 14 of symmetry 2 and with orbital energy -8.0319
Freezing HF-orbital 19 of symmetry 3 and with orbital energy -8.0319
In total frozen-core per symmetry-class: 3 1 1 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 22
Number of t2 amplitudes : 529
Total number of amplitudes in ccsd : 551
Iter. 1: Coupled cluster MP2 energy : -460.2258416104014032
Iter. 1: Coupled cluster CC2 energy : -460.2258377622987950
Iter. 2: Coupled cluster CC2 energy : -460.2261707673480373
Iter. 3: Coupled cluster CC2 energy : -460.2261895787751200
Iter. 4: Coupled cluster CC2 energy : -460.2261884342801181
Iter. 5: Coupled cluster CC2 energy : -460.2261882513587921
Iter. 6: Coupled cluster CC2 energy : -460.2261882696035968
Iter. 7: Coupled cluster CC2 energy : -460.2261882691263395
CC2 energy converged to within 0.10D-07 is -460.226188269126
Final 2-norm of the CC vector function: 5.20724572D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0793236344
Total MP2 energy: -460.2258416104
Total CC2 energy: -460.2261882691
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 551
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 20
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5294016537 14.4057517997
2 0.8062456508 21.9390601702
3 0.8576018151 23.3365324894
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.696786615446001
@@ 1 2 -459.419942618375330
@@ 1 3 -459.368586454041122
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5258 %
Double Excitation Contribution : 2.4742 %
||T1||/||T2|| : 6.2783
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.978526 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | 0.046510 |
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.050165 |
| 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.053899 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | -0.040245 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | 0.037385 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | -0.040245 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | 0.037386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.197510
Printed all double excitations greater than 0.031459
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7838 %
Double Excitation Contribution : 2.2162 %
||T1||/||T2|| : 6.6425
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 10 | | 0.921300 |
| 2 2 | 2 1 | 18 | | 0.236668 |
| 3 3 | 2 1 | 21 | | 0.236601 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 2 1 | 10 2 | 47 | 0.044075 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | 155 | -0.040895 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | 212 | -0.040893 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.197771
Printed all double excitations greater than 0.029774
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.3365 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6935 %
Double Excitation Contribution : 1.3065 %
||T1||/||T2|| : 8.6913
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 17 | | -0.702424 |
| 3 3 | 1 1 | 20 | | 0.702424 |
+-----------------------------------------------------------------------------+
| 4 2 3 1 | 1 1 1 1 | 15 1 | 359 | 0.028629 |
| 4 3 2 1 | 1 1 1 1 | 7 1 | 395 | -0.028630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.198689
Printed all double excitations greater than 0.022861
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1080
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 20
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4498460723 12.2409343095
2 0.6989844301 19.0203338842
3 0.7558214904 20.5669489687
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.776342196798339
@@ 1 2 -459.527203839028061
@@ 1 3 -459.470366778751497
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4451 %
Double Excitation Contribution (+/-): 0.1498 % / 0.4051 %
||T1||/||T2|| : 13.3870
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.952928 |
| 1 1 | 2 2 | 10 | | 0.241902 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.016275 |
| 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | 0.020990 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | -0.018370 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | 0.015024 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | -0.018370 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | 0.015024 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.199444
Printed all double excitations greater than 0.014898
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.0203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4949 %
Double Excitation Contribution (+/-): 0.1241 % / 0.3810 %
||T1||/||T2|| : 14.0346
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | -0.241405 |
| 1 1 | 2 2 | 10 | | 0.943250 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | 0.015067 |
| 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | 0.017481 |
| 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | -0.014563 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | -0.018118 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | -0.018116 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.199494
Printed all double excitations greater than 0.014214
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7532 %
Double Excitation Contribution (+/-): 0.0719 % / 0.1749 %
||T1||/||T2|| : 20.1036
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.298455 |
| 1 1 | 3 2 | 11 | | -0.209364 |
| 2 2 | 1 1 | 17 | | 0.646932 |
| 3 3 | 1 1 | 20 | | 0.646939 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | -0.010071 |
| 1 2 2 1 | 5 1 1 1 | 11 1 | (-) 309 | 0.010083 |
| 4 2 3 1 | 1 1 1 1 | 15 1 | (-) 359 | -0.010084 |
| 4 1 3 2 | 1 5 1 1 | 15 11 | (+) 369 | 0.010467 |
| 4 3 2 1 | 1 1 1 1 | 7 1 | (-) 395 | -0.010083 |
| 1 3 3 1 | 5 1 1 1 | 12 1 | (-) 440 | -0.010084 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.199753
Printed all double excitations greater than 0.009936
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 465
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no. 9
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3459651863 9.4141916089
2 0.6154875612 16.7482685055
3 0.8291890348 22.5633814094
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.880223082780844
@@ 2 2 -459.610700707882586
@@ 2 3 -459.396999234299756
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4142 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6490 %
Double Excitation Contribution : 2.3510 %
||T1||/||T2|| : 6.4448
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.976228 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.054010 |
| 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | 0.038161 |
| 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | -0.042420 |
| 1 1 2 1 | 2 2 1 2 | 8 10 | 143 | -0.037512 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | 0.043064 |
| 1 1 2 1 | 5 7 1 2 | 11 15 | 221 | 0.032572 |
| 1 3 2 3 | 3 2 1 1 | 9 21 | 309 | -0.032572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.197635
Printed all double excitations greater than 0.030666
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7706 %
Double Excitation Contribution : 2.2294 %
||T1||/||T2|| : 6.6224
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.973617 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.030574 |
| 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | -0.047850 |
| 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.039968 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | 0.033840 |
| 1 1 2 1 | 6 7 1 2 | 12 15 | 222 | 0.032105 |
| 1 3 2 3 | 4 2 1 1 | 10 21 | 310 | -0.032105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.197758
Printed all double excitations greater than 0.029862
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.5634 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8940 %
Double Excitation Contribution : 2.1060 %
||T1||/||T2|| : 6.8178
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 9 | | 0.983750 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 2 2 | 6 13 | 186 | -0.037324 |
| 2 1 1 1 | 2 6 1 2 | 2 14 | 197 | 0.029994 |
| 1 1 2 1 | 7 5 1 2 | 13 13 | 193 | 0.035996 |
| 1 1 2 1 | 8 5 1 2 | 14 13 | 194 | 0.033677 |
| 1 1 2 1 | 7 7 1 2 | 13 15 | 223 | 0.031613 |
| 1 3 2 3 | 5 2 1 1 | 11 21 | 311 | -0.031613 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.197883
Printed all double excitations greater than 0.029024
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 915
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no. 9
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3219958744 8.7619534520
2 0.5806770572 15.8010265050
3 0.8006583966 21.7870232520
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.904192394739653
@@ 2 2 -459.645511211938583
@@ 2 3 -459.425529872484162
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3324 %
Double Excitation Contribution (+/-): 0.1741 % / 0.4934 %
||T1||/||T2|| : 12.1984
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.972393 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.024785 |
| 2 1 1 1 | 2 3 1 2 | 2 11 | (+) 152 | 0.017882 |
| 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | -0.018125 |
| 1 1 2 1 | 2 2 1 2 | 8 10 | (-) 143 | 0.017832 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | -0.024092 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.199331
Printed all double excitations greater than 0.016341
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3755 %
Double Excitation Contribution (+/-): 0.1622 % / 0.4623 %
||T1||/||T2|| : 12.6150
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.971871 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.016939 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | (+) 163 | 0.020386 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | -0.017127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.199375
Printed all double excitations greater than 0.015805
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.7870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4513 %
Double Excitation Contribution (+/-): 0.1337 % / 0.4150 %
||T1||/||T2|| : 13.4625
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 9 | | 0.978659 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | 0.018134 |
| 1 1 2 1 | 7 7 1 2 | 13 15 | (-) 223 | 0.015175 |
| 1 3 2 3 | 5 2 1 1 | 11 21 | (-) 311 | -0.015175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.199451
Printed all double excitations greater than 0.014815
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 465
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 10
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3459651863 9.4141916089
2 0.6154875612 16.7482685055
3 0.8291890348 22.5633814094
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.880223082780844
@@ 3 2 -459.610700707882586
@@ 3 3 -459.396999234299756
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4142 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6490 %
Double Excitation Contribution : 2.3510 %
||T1||/||T2|| : 6.4448
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.976228 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | -0.042420 |
| 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.038161 |
| 1 1 3 1 | 6 1 1 2 | 13 9 | 133 | -0.032572 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.054010 |
| 1 1 3 1 | 8 3 1 2 | 15 11 | 165 | -0.037512 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | 0.043064 |
| 3 2 1 2 | 3 1 1 1 | 3 17 | 243 | -0.032572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.197635
Printed all double excitations greater than 0.030666
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7706 %
Double Excitation Contribution : 2.2294 %
||T1||/||T2|| : 6.6224
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.973617 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | 0.033840 |
| 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | 0.039968 |
| 1 1 3 1 | 7 1 1 2 | 14 9 | 134 | -0.032105 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.030574 |
| 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | -0.047850 |
| 3 2 1 2 | 1 1 2 1 | 4 17 | 244 | -0.032105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.197758
Printed all double excitations greater than 0.029862
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.5634 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8940 %
Double Excitation Contribution : 2.1060 %
||T1||/||T2|| : 6.8178
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 10 | | 0.983750 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 7 2 2 | 6 15 | 216 | 0.029994 |
| 1 1 3 1 | 8 1 1 2 | 15 9 | 135 | -0.031613 |
| 1 1 3 1 | 6 6 1 2 | 13 14 | 208 | -0.037324 |
| 1 1 3 1 | 1 7 1 2 | 8 15 | 218 | 0.035996 |
| 1 1 3 1 | 2 7 1 2 | 9 15 | 219 | 0.033677 |
| 3 2 1 2 | 2 1 2 1 | 5 17 | 245 | -0.031613 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.197883
Printed all double excitations greater than 0.029024
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 915
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 10
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3219958744 8.7619534520
2 0.5806770572 15.8010265050
3 0.8006583966 21.7870232520
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.904192394739653
@@ 3 2 -459.645511211938583
@@ 3 3 -459.425529872484162
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3324 %
Double Excitation Contribution (+/-): 0.1741 % / 0.4934 %
||T1||/||T2|| : 12.1984
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.972393 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | -0.018125 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.024785 |
| 1 1 3 1 | 8 3 1 2 | 15 11 | (-) 165 | 0.017832 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | -0.024092 |
| 4 1 1 2 | 1 5 2 1 | 2 11 | (+) 412 | -0.017882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.199331
Printed all double excitations greater than 0.016341
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3755 %
Double Excitation Contribution (+/-): 0.1622 % / 0.4623 %
||T1||/||T2|| : 12.6150
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.971871 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | 0.020386 |
| 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.017127 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.016939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.199375
Printed all double excitations greater than 0.015805
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.7870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4513 %
Double Excitation Contribution (+/-): 0.1337 % / 0.4150 %
||T1||/||T2|| : 13.4625
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 10 | | 0.978659 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 8 1 1 2 | 15 9 | (-) 135 | -0.015175 |
| 1 1 3 1 | 6 6 1 2 | 13 14 | (-) 208 | 0.018134 |
| 3 2 1 2 | 2 1 2 1 | 5 17 | (-) 245 | -0.015175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.199451
Printed all double excitations greater than 0.014815
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 409
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 3
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no.120
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8567779867 23.3141149778
2 0.8576020104 23.3365378056
3 0.9189213125 25.0051208941
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.369410282461274
@@ 4 2 -459.368586258676487
@@ 4 3 -459.307266956592684
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.3141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5385 %
Double Excitation Contribution : 1.4615 %
||T1||/||T2|| : 8.2112
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.701799 |
| 3 2 | 1 1 | 3 | | -0.701799 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.028602 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.028602 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.028602 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | -0.028602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.198533
Printed all double excitations greater than 0.024178
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.3365 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5333 %
Double Excitation Contribution : 1.4667 %
||T1||/||T2|| : 8.1962
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.701854 |
| 3 2 | 1 1 | 3 | | 0.701854 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | 0.028603 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | -0.028603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.198528
Printed all double excitations greater than 0.024222
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.0051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5735 %
Double Excitation Contribution : 1.4265 %
||T1||/||T2|| : 8.3128
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 7 | | -0.701761 |
| 3 2 | 2 1 | 4 | | 0.701761 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 4 2 1 1 | 11 2 | 26 | 0.030314 |
| 1 2 3 1 | 8 2 1 1 | 15 2 | 30 | -0.030314 |
| 3 1 1 2 | 2 1 1 1 | 2 7 | 92 | 0.030314 |
| 3 1 1 2 | 2 6 1 1 | 2 12 | 167 | 0.030314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.198568
Printed all double excitations greater than 0.023887
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 810
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 3
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no.521
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8184504636 22.2711700219
2 0.8596867261 23.3932658054
3 0.8810113278 23.9735377328
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.407737805522459
@@ 4 2 -459.366501542980245
@@ 4 3 -459.345176941374291
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.2712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6247 %
Double Excitation Contribution (+/-): 0.0915 % / 0.2839 %
||T1||/||T2|| : 16.2926
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.704510 |
| 3 2 | 1 1 | 3 | | 0.704510 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | 0.013396 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | -0.013396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9965
Printed all single excitations greater than 0.199624
Printed all double excitations greater than 0.012252
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.3933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5672 %
Double Excitation Contribution (+/-): 0.0870 % / 0.3458 %
||T1||/||T2|| : 15.1673
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.705488 |
| 3 2 | 1 1 | 3 | | 0.705488 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.009932 |
| 3 2 1 1 | 2 1 2 1 | 5 1 | (-) 5 | 0.010094 |
| 3 2 1 1 | 1 2 2 1 | 4 2 | (-) 19 | 0.004542 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | (+) 47 | 0.005556 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | (-) 47 | 0.004542 |
| 3 2 1 1 | 1 1 2 2 | 4 4 | (-) 49 | -0.003155 |
| 3 2 1 1 | 2 1 2 2 | 5 4 | (-) 50 | 0.004318 |
| 3 2 1 1 | 3 1 2 2 | 6 4 | (-) 51 | 0.002715 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | (+) 61 | 0.005556 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | (-) 61 | 0.010094 |
| 3 2 1 1 | 1 2 2 2 | 4 5 | (-) 64 | 0.004318 |
| 3 2 1 1 | 1 3 2 2 | 4 6 | (-) 79 | 0.002715 |
| 4 2 2 1 | 1 1 1 1 | 7 1 | (-) 7 | 0.006362 |
| 4 2 2 1 | 1 2 1 2 | 7 5 | (-) 67 | -0.005935 |
| 1 2 3 1 | 1 1 1 1 | 8 1 | (-) 8 | 0.008428 |
| 1 2 3 1 | 3 1 1 1 | 10 1 | (-) 10 | -0.002972 |
| 1 2 3 1 | 4 1 1 1 | 11 1 | (-) 11 | -0.008496 |
| 1 2 3 1 | 5 1 1 1 | 12 1 | (-) 12 | 0.004557 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | (+) 15 | -0.005879 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | 0.008496 |
| 1 2 3 1 | 4 1 1 2 | 11 4 | (-) 56 | -0.004093 |
| 1 2 3 1 | 5 1 1 2 | 12 4 | (-) 57 | 0.003200 |
| 1 2 3 1 | 8 1 1 2 | 15 4 | (-) 60 | 0.004093 |
| 1 2 3 1 | 2 2 1 2 | 9 5 | (-) 69 | -0.005864 |
| 1 2 3 1 | 3 2 1 2 | 10 5 | (-) 70 | 0.005687 |
| 1 2 3 1 | 4 2 1 2 | 11 5 | (-) 71 | -0.003159 |
| 1 2 3 1 | 8 2 1 2 | 15 5 | (-) 75 | 0.003159 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (+) 91 | 0.005879 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.008496 |
| 3 1 1 2 | 1 1 2 1 | 4 7 | (-) 94 | 0.004093 |
| 3 1 1 2 | 2 1 2 1 | 5 7 | (-) 95 | 0.003159 |
| 3 1 1 2 | 1 2 1 1 | 1 8 | (-) 106 | 0.006362 |
| 3 1 1 2 | 2 2 2 1 | 5 8 | (-) 110 | -0.005935 |
| 3 1 1 2 | 1 3 1 1 | 1 9 | (-) 121 | 0.008428 |
| 3 1 1 2 | 2 4 2 1 | 5 10 | (-) 140 | -0.005864 |
| 3 1 1 2 | 1 5 1 1 | 1 11 | (-) 151 | -0.002972 |
| 3 1 1 2 | 2 5 2 1 | 5 11 | (-) 155 | 0.005687 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | (-) 166 | 0.008496 |
| 3 1 1 2 | 1 6 2 1 | 4 12 | (-) 169 | 0.004093 |
| 3 1 1 2 | 2 6 2 1 | 5 12 | (-) 170 | 0.003159 |
| 3 1 1 2 | 1 7 1 1 | 1 13 | (-) 181 | 0.004557 |
| 3 1 1 2 | 1 7 2 1 | 4 13 | (-) 184 | 0.003200 |
| 4 1 2 2 | 1 1 1 1 | 7 7 | (-) 97 | -0.004167 |
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.007323 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | -0.009494 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | -0.007750 |
| 4 1 2 2 | 1 4 1 1 | 7 10 | (+) 142 | 0.003598 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | (+) 157 | -0.005959 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | 0.003220 |
| 4 1 2 2 | 1 6 1 1 | 7 12 | (-) 172 | -0.004167 |
| 1 1 3 2 | 2 1 1 1 | 9 7 | (-) 99 | -0.005226 |
| 1 1 3 2 | 3 1 1 1 | 10 7 | (-) 100 | 0.005537 |
| 1 1 3 2 | 4 1 1 1 | 11 7 | (-) 101 | -0.006027 |
| 1 1 3 2 | 8 1 1 1 | 15 7 | (-) 105 | 0.011011 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | -0.007750 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | 0.003220 |
| 1 1 3 2 | 4 2 1 1 | 11 8 | (-) 116 | 0.004167 |
| 1 1 3 2 | 8 2 1 1 | 15 8 | (-) 120 | -0.004167 |
| 1 1 3 2 | 2 3 1 1 | 9 9 | (-) 129 | -0.004183 |
| 1 1 3 2 | 3 3 1 1 | 10 9 | (-) 130 | 0.007976 |
| 1 1 3 2 | 5 3 1 1 | 12 9 | (-) 132 | -0.004480 |
| 1 1 3 2 | 1 4 1 1 | 8 10 | (+) 143 | 0.004699 |
| 1 1 3 2 | 1 4 1 1 | 8 10 | (-) 143 | -0.004183 |
| 1 1 3 2 | 2 4 1 1 | 9 10 | (-) 144 | 0.003411 |
| 1 1 3 2 | 3 4 1 1 | 10 10 | (-) 145 | -0.003579 |
| 1 1 3 2 | 4 4 1 1 | 11 10 | (-) 146 | 0.005226 |
| 1 1 3 2 | 8 4 1 1 | 15 10 | (-) 150 | -0.005226 |
| 1 1 3 2 | 1 5 1 1 | 8 11 | (+) 158 | -0.007109 |
| 1 1 3 2 | 1 5 1 1 | 8 11 | (-) 158 | 0.007976 |
| 1 1 3 2 | 2 5 1 1 | 9 11 | (-) 159 | -0.003579 |
| 1 1 3 2 | 4 5 1 1 | 11 11 | (-) 161 | -0.005537 |
| 1 1 3 2 | 8 5 1 1 | 15 11 | (-) 165 | 0.005537 |
| 1 1 3 2 | 2 6 1 1 | 9 12 | (-) 174 | -0.005226 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | (-) 175 | 0.005537 |
| 1 1 3 2 | 4 6 1 1 | 11 12 | (-) 176 | -0.011011 |
| 1 1 3 2 | 8 6 1 1 | 15 12 | (-) 180 | 0.006027 |
| 1 1 3 2 | 1 7 1 1 | 8 13 | (+) 188 | 0.003308 |
| 1 1 3 2 | 1 7 1 1 | 8 13 | (-) 188 | -0.004480 |
| 1 1 3 2 | 2 7 1 1 | 9 13 | (+) 189 | -0.003790 |
| 1 1 3 2 | 3 7 1 1 | 10 13 | (+) 190 | 0.003471 |
| 1 1 3 2 | 5 7 1 1 | 12 13 | (-) 192 | -0.002945 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 242 | 0.008515 |
| 4 1 1 1 | 1 6 2 1 | 2 6 | (-) 267 | -0.004261 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | (+) 274 | -0.005879 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 274 | -0.008515 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 282 | -0.004261 |
| 4 1 1 1 | 1 7 1 2 | 1 15 | (+) 338 | 0.003300 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | (+) 339 | -0.004144 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | (+) 346 | 0.004207 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | (-) 346 | -0.004542 |
| 3 1 2 1 | 2 3 1 1 | 4 3 | (-) 245 | -0.008515 |
| 3 1 2 1 | 3 6 1 1 | 5 6 | (-) 270 | 0.003034 |
| 3 1 2 1 | 3 8 1 1 | 5 8 | (-) 286 | -0.010726 |
| 3 1 2 1 | 1 2 1 2 | 3 10 | (+) 300 | 0.005737 |
| 3 1 2 1 | 2 2 1 2 | 4 10 | (-) 301 | -0.002793 |
| 3 1 2 1 | 3 2 1 2 | 5 10 | (+) 302 | 0.003476 |
| 3 1 2 1 | 2 3 1 2 | 4 11 | (-) 309 | 0.002912 |
| 3 1 2 1 | 2 6 1 2 | 4 14 | (-) 333 | 0.002945 |
| 3 1 2 1 | 3 6 1 2 | 5 14 | (-) 334 | 0.002671 |
| 3 1 2 1 | 1 7 1 2 | 3 15 | (+) 340 | -0.005879 |
| 3 1 2 1 | 1 7 1 2 | 3 15 | (-) 340 | -0.008515 |
| 3 1 2 1 | 1 8 1 2 | 3 16 | (-) 348 | -0.004261 |
| 2 1 3 1 | 2 5 1 1 | 7 5 | (-) 264 | 0.004261 |
| 2 1 3 1 | 1 6 1 1 | 6 6 | (+) 271 | 0.004858 |
| 2 1 3 1 | 2 6 1 1 | 7 6 | (+) 272 | -0.003300 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | (+) 273 | 0.004144 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | (+) 280 | -0.004207 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | (-) 280 | 0.004542 |
| 2 1 3 1 | 3 8 1 1 | 8 8 | (-) 289 | -0.003261 |
| 2 1 3 1 | 1 2 1 2 | 6 10 | (+) 303 | -0.004873 |
| 2 1 3 1 | 3 2 1 2 | 8 10 | (+) 305 | 0.003661 |
| 2 1 3 1 | 2 3 1 2 | 7 11 | (-) 312 | 0.005909 |
| 2 1 3 1 | 2 6 1 2 | 7 14 | (-) 336 | -0.003034 |
| 2 1 3 1 | 3 6 1 2 | 8 14 | (+) 337 | -0.004858 |
| 2 1 3 1 | 2 8 1 2 | 7 16 | (-) 352 | 0.003261 |
| 4 2 1 2 | 1 1 2 1 | 2 17 | (-) 355 | 0.010726 |
| 4 2 1 2 | 1 3 2 1 | 2 19 | (+) 371 | -0.003661 |
| 3 2 2 2 | 3 2 1 1 | 5 18 | (+) 366 | -0.005737 |
| 2 2 3 2 | 1 2 1 1 | 6 18 | (-) 367 | 0.002793 |
| 2 2 3 2 | 2 2 1 1 | 7 18 | (+) 368 | -0.003476 |
| 2 2 3 2 | 3 2 1 1 | 8 18 | (+) 369 | 0.004873 |
| 2 2 3 2 | 1 3 1 1 | 6 19 | (-) 375 | -0.005909 |
| 4 3 1 3 | 1 1 1 1 | 1 20 | (-) 378 | -0.002912 |
| 3 3 2 3 | 1 3 1 1 | 3 22 | (-) 396 | -0.002945 |
| 3 3 2 3 | 2 3 1 1 | 4 22 | (-) 397 | -0.002671 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9997
Printed all single excitations greater than 0.199567
Printed all double excitations greater than 0.002632
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.9735 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6754 %
Double Excitation Contribution (+/-): 0.0739 % / 0.2507 %
||T1||/||T2|| : 17.5238
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 7 | | 0.702094 |
| 3 2 | 2 1 | 4 | | 0.702094 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | 0.014376 |
| 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | -0.014376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.199675
Printed all double excitations greater than 0.011395
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 22
Number of t2 amplitudes : 529
Total number of amplitudes in ccsd : 551
Iter. 1: Coupled cluster RSTAR energy : -460.2261882691263395
Iter. 1: Coupled cluster CCSD energy : -460.2388990146000083
Iter. 2: Coupled cluster CCSD energy : -460.2415846923925642
Iter. 3: Coupled cluster CCSD energy : -460.2417199192234420
Iter. 4: Coupled cluster CCSD energy : -460.2417206888862324
Iter. 5: Coupled cluster CCSD energy : -460.2417168165808334
Iter. 6: Coupled cluster CCSD energy : -460.2417175859529266
Iter. 7: Coupled cluster CCSD energy : -460.2417175590395004
Iter. 8: Coupled cluster CCSD energy : -460.2417175453295499
Iter. 9: Coupled cluster CCSD energy : -460.2417175488218959
CCSD energy converged to within 0.10D-07 is -460.241717548822
Final 2-norm of the CC vector function: 1.90055544D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0793236344
Total RSTAR energy: -460.2261882691
Total CCSD energy: -460.2417175488
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 551
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5244381200 14.2706871772
2 0.7972926775 21.6954373750
3 0.8352583057 22.7285346714
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.717279428838708
@@ 1 2 -459.444424871329431
@@ 1 3 -459.406459243107349
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1170 %
Double Excitation Contribution : 3.8830 %
||T1||/||T2|| : 4.9753
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.970823 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | 0.055338 |
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.065304 |
| 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.068875 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | -0.045081 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | -0.045081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.196079
Printed all double excitations greater than 0.039410
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.6954 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8029 %
Double Excitation Contribution : 5.1971 %
||T1||/||T2|| : 4.2710
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 10 | | 0.886694 |
| 2 2 | 2 1 | 18 | | 0.234880 |
| 3 3 | 2 1 | 21 | | 0.234880 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 2 1 | 10 2 | 47 | 0.054534 |
| 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | 0.062016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9505
Printed all single excitations greater than 0.194734
Printed all double excitations greater than 0.045594
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.7285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.6044 %
Double Excitation Contribution : 26.3956 %
||T1||/||T2|| : 1.6699
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.760352 |
| 1 1 | 2 2 | 10 | | 0.237641 |
| 2 2 | 1 1 | 17 | | -0.198406 |
| 3 3 | 1 1 | 20 | | -0.198406 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | -0.138360 |
| 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | 0.181642 |
| 1 1 2 2 | 2 1 1 1 | 8 7 | 288 | 0.177691 |
| 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | 0.181642 |
| 1 1 3 3 | 2 1 1 1 | 9 8 | 417 | 0.177691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9282
Printed all single excitations greater than 0.171586
Printed all double excitations greater than 0.102753
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1080
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4468991868 12.1607454752
2 0.6949916920 18.9116859526
3 0.7526436855 20.4804765006
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.794818362019328
@@ 1 2 -459.546725856864441
@@ 1 3 -459.489073863276417
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.1607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1939 %
Double Excitation Contribution (+/-): 0.1543 % / 0.6518 %
||T1||/||T2|| : 11.0933
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.951987 |
| 1 1 | 2 2 | 10 | | 0.242496 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.019121 |
| 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | 0.026300 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | -0.021511 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | -0.021511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.199192
Printed all double excitations greater than 0.017956
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2120 %
Double Excitation Contribution (+/-): 0.1307 % / 0.6573 %
||T1||/||T2|| : 11.2205
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | -0.243002 |
| 1 1 | 2 2 | 10 | | 0.942664 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | 0.021748 |
| 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | 0.022946 |
| 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | -0.018472 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | -0.022365 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | -0.022365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.199210
Printed all double excitations greater than 0.017754
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4480 %
Double Excitation Contribution (+/-): 0.1019 % / 0.4501 %
||T1||/||T2|| : 13.4228
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.361765 |
| 1 1 | 3 2 | 11 | | -0.201849 |
| 2 2 | 1 1 | 17 | | 0.629498 |
| 3 3 | 1 1 | 20 | | 0.629499 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | -0.019278 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | 0.017323 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | 0.017323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.199447
Printed all double excitations greater than 0.014859
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 465
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3423906172 9.3169226350
2 0.6099788191 16.5983680075
3 0.8191354261 22.2898087992
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.899326931604094
@@ 2 2 -459.631738729684514
@@ 2 3 -459.422582122738334
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4107 %
Double Excitation Contribution : 3.5893 %
||T1||/||T2|| : 5.1827
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.969351 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.072171 |
| 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | 0.038727 |
| 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | -0.061465 |
| 1 1 2 1 | 2 2 1 2 | 8 10 | 143 | -0.041358 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | 0.049930 |
| 1 1 2 1 | 5 7 1 2 | 11 15 | 221 | 0.039061 |
| 1 3 2 3 | 3 2 1 1 | 9 21 | 309 | -0.039061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.196378
Printed all double excitations greater than 0.037891
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5984 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4062 %
Double Excitation Contribution : 3.5938 %
||T1||/||T2|| : 5.1794
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.966262 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | -0.066500 |
| 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.050590 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | 0.044172 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | 0.038703 |
| 1 1 2 1 | 6 7 1 2 | 12 15 | 222 | 0.038441 |
| 1 3 2 3 | 4 2 1 1 | 10 21 | 310 | -0.038441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.196373
Printed all double excitations greater than 0.037914
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2898 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3939 %
Double Excitation Contribution : 4.6061 %
||T1||/||T2|| : 4.5509
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 9 | | 0.970421 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.074964 |
| 2 1 1 1 | 3 5 2 2 | 6 13 | 186 | -0.048703 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | -0.048187 |
| 1 1 2 1 | 7 5 1 2 | 13 13 | 193 | 0.051002 |
| 1 1 2 1 | 8 5 1 2 | 14 13 | 194 | 0.048548 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.195340
Printed all double excitations greater than 0.042923
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 915
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3196774712 8.6988664922
2 0.5769545213 15.6997311509
3 0.7923897532 21.5620220171
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.922040077617112
@@ 2 2 -459.664763027517893
@@ 2 3 -459.449327795666932
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0914 %
Double Excitation Contribution (+/-): 0.1643 % / 0.7443 %
||T1||/||T2|| : 10.4434
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.970855 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.032561 |
| 1 1 2 1 | 2 2 1 2 | 8 10 | (-) 143 | 0.020151 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | -0.028328 |
| 1 1 2 1 | 5 7 1 2 | 11 15 | (-) 221 | 0.019339 |
| 1 3 2 3 | 3 2 1 1 | 9 21 | (-) 309 | -0.019339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.199089
Printed all double excitations greater than 0.019064
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6997 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1159 %
Double Excitation Contribution (+/-): 0.1501 % / 0.7340 %
||T1||/||T2|| : 10.5884
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.970715 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.019302 |
| 2 1 1 1 | 2 3 2 2 | 5 11 | (-) 155 | 0.020791 |
| 2 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | -0.018809 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | (+) 163 | 0.018917 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | -0.020860 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | -0.023074 |
| 1 1 2 1 | 6 7 1 2 | 12 15 | (-) 222 | 0.020050 |
| 1 3 2 3 | 4 2 1 1 | 10 21 | (-) 310 | -0.020050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.199114
Printed all double excitations greater than 0.018805
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.5620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8051 %
Double Excitation Contribution (+/-): 0.1403 % / 1.0546 %
||T1||/||T2|| : 9.0933
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 9 | | 0.976750 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.045890 |
| 2 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | 0.025458 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | 0.027269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.198801
Printed all double excitations greater than 0.021862
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 465
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3423906172 9.3169226350
2 0.6099788191 16.5983680075
3 0.8191354261 22.2898087992
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.899326931604094
@@ 3 2 -459.631738729684514
@@ 3 3 -459.422582122738334
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4107 %
Double Excitation Contribution : 3.5893 %
||T1||/||T2|| : 5.1827
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.969351 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | -0.061465 |
| 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.038727 |
| 1 1 3 1 | 6 1 1 2 | 13 9 | 133 | -0.039061 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.072171 |
| 1 1 3 1 | 8 3 1 2 | 15 11 | 165 | -0.041358 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | 0.049930 |
| 3 2 1 2 | 3 1 1 1 | 3 17 | 243 | -0.039061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.196378
Printed all double excitations greater than 0.037891
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5984 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4062 %
Double Excitation Contribution : 3.5938 %
||T1||/||T2|| : 5.1794
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.966262 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | 0.044172 |
| 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.038703 |
| 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | 0.050590 |
| 1 1 3 1 | 7 1 1 2 | 14 9 | 134 | -0.038441 |
| 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | -0.066500 |
| 3 2 1 2 | 1 1 2 1 | 4 17 | 244 | -0.038441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.196373
Printed all double excitations greater than 0.037914
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2898 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3939 %
Double Excitation Contribution : 4.6061 %
||T1||/||T2|| : 4.5509
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 10 | | 0.970421 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.074964 |
| 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | -0.048187 |
| 1 1 3 1 | 6 6 1 2 | 13 14 | 208 | -0.048703 |
| 1 1 3 1 | 1 7 1 2 | 8 15 | 218 | 0.051002 |
| 1 1 3 1 | 2 7 1 2 | 9 15 | 219 | 0.048548 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.195340
Printed all double excitations greater than 0.042923
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 915
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3196774712 8.6988664922
2 0.5769545213 15.6997311509
3 0.7923897532 21.5620220171
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.922040077617112
@@ 3 2 -459.664763027517893
@@ 3 3 -459.449327795666932
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0914 %
Double Excitation Contribution (+/-): 0.1643 % / 0.7443 %
||T1||/||T2|| : 10.4434
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.970855 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 1 1 2 | 13 9 | (-) 133 | -0.019339 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.032561 |
| 1 1 3 1 | 8 3 1 2 | 15 11 | (-) 165 | 0.020151 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | -0.028328 |
| 3 2 1 2 | 3 1 1 1 | 3 17 | (-) 243 | -0.019339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.199089
Printed all double excitations greater than 0.019064
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6997 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1159 %
Double Excitation Contribution (+/-): 0.1501 % / 0.7340 %
||T1||/||T2|| : 10.5884
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.970715 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | 0.018917 |
| 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | -0.020860 |
| 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.023074 |
| 3 1 1 1 | 1 6 1 2 | 1 14 | (-) 196 | -0.018809 |
| 1 1 3 1 | 7 1 1 2 | 14 9 | (-) 134 | -0.020050 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.019302 |
| 1 1 3 1 | 5 4 1 2 | 12 12 | (-) 177 | 0.020791 |
| 3 2 1 2 | 1 1 2 1 | 4 17 | (-) 244 | -0.020050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.199114
Printed all double excitations greater than 0.018805
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.5620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8051 %
Double Excitation Contribution (+/-): 0.1403 % / 1.0546 %
||T1||/||T2|| : 9.0933
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 10 | | 0.976750 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.045890 |
| 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | 0.027269 |
| 1 1 3 1 | 6 6 1 2 | 13 14 | (-) 208 | 0.025458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.198801
Printed all double excitations greater than 0.021862
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 409
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8493581041 23.1122097032
2 0.8503501206 23.1392038456
3 0.9126741282 24.8351263613
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.392359444695160
@@ 4 2 -459.391367428184651
@@ 4 3 -459.329043420609139
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.1122 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9524 %
Double Excitation Contribution : 3.0476 %
||T1||/||T2|| : 5.6403
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.696060 |
| 3 2 | 1 1 | 3 | | -0.696060 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.035950 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.035950 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.035950 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | -0.035950 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.196929
Printed all double excitations greater than 0.034915
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.1392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9629 %
Double Excitation Contribution : 5.0371 %
||T1||/||T2|| : 4.3419
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.688947 |
| 3 2 | 1 1 | 3 | | 0.688947 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | -0.117193 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | -0.062933 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | -0.062933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.194898
Printed all double excitations greater than 0.044887
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.8351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1388 %
Double Excitation Contribution : 2.8612 %
||T1||/||T2|| : 5.8266
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 7 | | -0.696519 |
| 3 2 | 2 1 | 4 | | 0.696519 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 4 2 1 1 | 11 2 | 26 | 0.038349 |
| 1 2 3 1 | 8 2 1 1 | 15 2 | 30 | -0.038349 |
| 3 1 1 2 | 2 1 1 1 | 2 7 | 92 | 0.038349 |
| 3 1 1 2 | 2 6 1 1 | 2 12 | 167 | 0.038349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.197118
Printed all double excitations greater than 0.033830
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 810
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8139924099 22.1498602088
2 0.8449690665 22.9927779135
3 0.8687702000 23.6404397022
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.427725138958351
@@ 4 2 -459.396748482342730
@@ 4 3 -459.372947348827722
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.1499 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3326 %
Double Excitation Contribution (+/-): 0.0997 % / 0.5677 %
||T1||/||T2|| : 12.1999
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.703595 |
| 3 2 | 1 1 | 3 | | 0.703595 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | 0.017250 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | -0.017250 |
| 4 1 2 2 | 1 6 1 1 | 7 12 | (-) 172 | -0.017537 |
| 1 1 3 2 | 4 2 1 1 | 11 8 | (-) 116 | -0.017537 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.199331
Printed all double excitations greater than 0.016339
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.9928 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4971 %
Double Excitation Contribution (+/-): 0.1152 % / 7.3877 %
||T1||/||T2|| : 3.5112
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.679039 |
| 3 2 | 1 1 | 3 | | 0.679039 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.215027 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | -0.089463 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | -0.089463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.192351
Printed all double excitations greater than 0.054783
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.6404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 66.7267 %
Double Excitation Contribution (+/-): 0.6650 % / 32.6082 %
||T1||/||T2|| : 1.4161
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.565437 |
| 3 2 | 1 1 | 3 | | 0.565437 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.490654 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | 0.168997 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.168997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.163373
Printed all double excitations greater than 0.115366
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 22
Number of t2 amplitudes : 529
Total number of amplitudes in ccsd : 551
Iter. 1: Coupled cluster RSTAR energy : -460.2417175488218959
Iter. 1: Coupled cluster CC3 energy : -460.2437946733698482
Iter. 2: Coupled cluster CC3 energy : -460.2439443018236602
Iter. 3: Coupled cluster CC3 energy : -460.2439769519961033
Iter. 4: Coupled cluster CC3 energy : -460.2439770764615332
Iter. 5: Coupled cluster CC3 energy : -460.2439763466811087
Iter. 6: Coupled cluster CC3 energy : -460.2439761682409198
Iter. 7: Coupled cluster CC3 energy : -460.2439761105733851
Iter. 8: Coupled cluster CC3 energy : -460.2439761146383717
CC3 energy converged to within 0.10D-07 is -460.243976114638
Final 2-norm of the CC vector function: 1.82846665D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0793236344
Total RSTAR energy: -460.2417175488
Total CC3 energy: -460.2439761146
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 551
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.835258
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5224477749 14.2165271331
2 0.7932793189 21.5862283311
3 0.8126172422 22.1124399927
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.721528339714268
@@ 1 2 -459.450696795784779
@@ 1 3 -459.431358872453472
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2165 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5980 %
Double Excitation Contribution : 4.4020 %
||T1||/||T2|| : 4.6602
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.968076 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | 0.058520 |
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.074768 |
| 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.072633 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | -0.047325 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | -0.047325 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.195549
Printed all double excitations greater than 0.041962
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.5862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3579 %
Double Excitation Contribution : 10.6421 %
||T1||/||T2|| : 2.8977
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.269561 |
| 1 1 | 2 2 | 10 | | 0.823157 |
| 2 2 | 2 1 | 18 | | 0.225924 |
| 3 3 | 2 1 | 21 | | 0.225924 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | 0.097521 |
| 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.108931 |
| 1 1 2 2 | 2 1 1 1 | 8 7 | 288 | -0.097191 |
| 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.108931 |
| 1 1 3 3 | 2 1 1 1 | 9 8 | 417 | -0.097191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9510
Printed all single excitations greater than 0.189059
Printed all double excitations greater than 0.065245
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.1124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 63.1354 %
Double Excitation Contribution : 36.8646 %
||T1||/||T2|| : 1.3087
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.609208 |
| 1 1 | 2 2 | 10 | | 0.448918 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.127380 |
| 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | -0.130608 |
| 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | 0.267642 |
| 1 1 2 2 | 2 1 1 1 | 8 7 | 288 | 0.217306 |
| 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | 0.267643 |
| 1 1 3 3 | 2 1 1 1 | 9 8 | 417 | 0.217306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9185
Printed all single excitations greater than 0.158916
Printed all double excitations greater than 0.121432
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= 0.812617
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.522469 14.217102
2 0.793345 21.588022
3 0.812889 22.119824
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= 0.812889
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.522469 14.217098
2 0.793345 21.588006
3 0.812887 22.119768
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 -459.431089555893834
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6028 %
Double Excitation Contribution : 4.3972 %
||T1||/||T2|| : 4.6628
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.968101 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | 0.058492 |
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.074685 |
| 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.072608 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | -0.047308 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | -0.047308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.195553
Printed all double excitations greater than 0.041939
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.5880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5174 %
Double Excitation Contribution : 10.4826 %
||T1||/||T2|| : 2.9223
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.267075 |
| 1 1 | 2 2 | 10 | | 0.824973 |
| 2 2 | 2 1 | 18 | | 0.226202 |
| 3 3 | 2 1 | 21 | | 0.226202 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | 0.096837 |
| 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.107289 |
| 1 1 2 2 | 2 1 1 1 | 8 7 | 288 | -0.096008 |
| 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.107290 |
| 1 1 3 3 | 2 1 1 1 | 9 8 | 417 | -0.096008 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.189227
Printed all double excitations greater than 0.064754
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.1198 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 63.1203 %
Double Excitation Contribution : 36.8797 %
||T1||/||T2|| : 1.3082
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.612163 |
| 1 1 | 2 2 | 10 | | 0.444296 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.127142 |
| 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | -0.131189 |
| 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | 0.267162 |
| 1 1 2 2 | 2 1 1 1 | 8 7 | 288 | 0.217507 |
| 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | 0.267163 |
| 1 1 3 3 | 2 1 1 1 | 9 8 | 417 | 0.217507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9181
Printed all single excitations greater than 0.158897
Printed all double excitations greater than 0.121457
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= 0.793345
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.522487 14.217587
2 0.793399 21.589475
Converged root to diff. -0.000054 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.450577491210083
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6070 %
Double Excitation Contribution : 4.3930 %
||T1||/||T2|| : 4.6651
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.968124 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | 0.058469 |
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.074612 |
| 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.072583 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | -0.047291 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | -0.047291 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.195558
Printed all double excitations greater than 0.041919
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.5895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6446 %
Double Excitation Contribution : 10.3554 %
||T1||/||T2|| : 2.9422
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.265097 |
| 1 1 | 2 2 | 10 | | 0.826410 |
| 2 2 | 2 1 | 18 | | 0.226393 |
| 3 3 | 2 1 | 21 | | 0.226393 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | 0.096334 |
| 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.105969 |
| 1 1 2 2 | 2 1 1 1 | 8 7 | 288 | -0.095019 |
| 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.105969 |
| 1 1 3 3 | 2 1 1 1 | 9 8 | 417 | -0.095019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9516
Printed all single excitations greater than 0.189362
Printed all double excitations greater than 0.064360
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.522487
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.522719 14.223900
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.522719
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.522719 14.223897
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 -459.721257501343587
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6586 %
Double Excitation Contribution : 4.3414 %
||T1||/||T2|| : 4.6940
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.968403 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | 0.058180 |
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.073582 |
| 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.072293 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | -0.047100 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | -0.047100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.195610
Printed all double excitations greater than 0.041672
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1080
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.752644
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4460603304 12.1379190321
2 0.6936997164 18.8765295082
3 0.7508900720 20.4327582485
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.797915784210943
@@ 1 2 -459.550276398280403
@@ 1 3 -459.493086042642972
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.1379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1175 %
Double Excitation Contribution (+/-): 0.1661 % / 0.7164 %
||T1||/||T2|| : 10.5978
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.951848 |
| 1 1 | 2 2 | 10 | | 0.241613 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.020988 |
| 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | 0.027874 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | -0.022391 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | -0.022391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.199116
Printed all double excitations greater than 0.018788
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1396 %
Double Excitation Contribution (+/-): 0.1426 % / 0.7178 %
||T1||/||T2|| : 10.7340
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | -0.241087 |
| 1 1 | 2 2 | 10 | | 0.942217 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | 0.023548 |
| 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | 0.023911 |
| 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | -0.019209 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | -0.023085 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | -0.023085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.199138
Printed all double excitations greater than 0.018552
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3724 %
Double Excitation Contribution (+/-): 0.1092 % / 0.5184 %
||T1||/||T2|| : 12.5832
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.361884 |
| 1 1 | 3 2 | 11 | | -0.200299 |
| 2 2 | 1 1 | 17 | | 0.629333 |
| 3 3 | 1 1 | 20 | | 0.629333 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | -0.022000 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | 0.018718 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | 0.018718 |
| 1 1 2 2 | 5 1 1 1 | 11 7 | (-) 315 | -0.015911 |
| 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | 0.015911 |
| 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | -0.015911 |
| 1 1 3 3 | 5 1 1 1 | 12 8 | (-) 447 | 0.015911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.199371
Printed all double excitations greater than 0.015844
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= 0.750890
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.446060 12.137917
2 0.693700 18.876537
3 0.750891 20.432776
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 -459.493085395382252
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.1379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1175 %
Double Excitation Contribution (+/-): 0.1661 % / 0.7164 %
||T1||/||T2|| : 10.5978
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.951848 |
| 1 1 | 2 2 | 10 | | 0.241612 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.020988 |
| 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | 0.027874 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | -0.022391 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | -0.022391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.199116
Printed all double excitations greater than 0.018788
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1396 %
Double Excitation Contribution (+/-): 0.1426 % / 0.7178 %
||T1||/||T2|| : 10.7340
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | -0.241086 |
| 1 1 | 2 2 | 10 | | 0.942218 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | 0.023548 |
| 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | 0.023911 |
| 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | -0.019209 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | -0.023085 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | -0.023085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.199138
Printed all double excitations greater than 0.018552
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3724 %
Double Excitation Contribution (+/-): 0.1092 % / 0.5184 %
||T1||/||T2|| : 12.5832
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.361885 |
| 1 1 | 3 2 | 11 | | -0.200298 |
| 2 2 | 1 1 | 17 | | 0.629333 |
| 3 3 | 1 1 | 20 | | 0.629334 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | -0.022000 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | 0.018718 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | 0.018718 |
| 1 1 2 2 | 5 1 1 1 | 11 7 | (-) 315 | -0.015911 |
| 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | 0.015911 |
| 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | -0.015911 |
| 1 1 3 3 | 5 1 1 1 | 12 8 | (-) 447 | 0.015911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.199371
Printed all double excitations greater than 0.015844
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= 0.693700
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.446088 12.138678
2 0.693741 18.877645
Converged root to diff. -0.000041 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.550235405380988
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.1387 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1189 %
Double Excitation Contribution (+/-): 0.1659 % / 0.7153 %
||T1||/||T2|| : 10.6061
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.951856 |
| 1 1 | 2 2 | 10 | | 0.241620 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.020953 |
| 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | 0.027847 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | -0.022374 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | -0.022374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.199117
Printed all double excitations greater than 0.018774
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8776 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1410 %
Double Excitation Contribution (+/-): 0.1423 % / 0.7166 %
||T1||/||T2|| : 10.7433
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | -0.241114 |
| 1 1 | 2 2 | 10 | | 0.942219 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | 0.023517 |
| 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | 0.023893 |
| 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | -0.019193 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | -0.023067 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | -0.023067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.199139
Printed all double excitations greater than 0.018536
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.446088
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.446211 12.142024
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.446211
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.446211 12.142024
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 -459.797764923684838
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.1420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1252 %
Double Excitation Contribution (+/-): 0.1649 % / 0.7099 %
||T1||/||T2|| : 10.6447
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.951883 |
| 1 1 | 2 2 | 10 | | 0.241639 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.020781 |
| 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | 0.027716 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | -0.022308 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | -0.022308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.199123
Printed all double excitations greater than 0.018706
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 465
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.819135
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3403643170 9.2617842016
2 0.6078095331 16.5393387306
3 0.8166282290 22.2215844947
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.903611797624308
@@ 2 2 -459.636166581578493
@@ 2 3 -459.427347885686970
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9216 %
Double Excitation Contribution : 4.0784 %
||T1||/||T2|| : 4.8497
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.966422 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.083932 |
| 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | 0.041555 |
| 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | -0.065718 |
| 1 1 2 1 | 2 2 1 2 | 8 10 | 143 | -0.044214 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | 0.052495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.195879
Printed all double excitations greater than 0.040390
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9862 %
Double Excitation Contribution : 4.0138 %
||T1||/||T2|| : 4.8902
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.964037 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | -0.069810 |
| 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.053185 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | 0.051080 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | 0.042749 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.195945
Printed all double excitations greater than 0.040069
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0941 %
Double Excitation Contribution : 5.9059 %
||T1||/||T2|| : 3.9915
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 9 | | 0.963406 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.115354 |
| 2 1 1 1 | 3 5 2 2 | 6 13 | 186 | -0.050694 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | -0.062092 |
| 1 1 2 1 | 7 5 1 2 | 13 13 | 193 | 0.051964 |
| 1 1 2 1 | 8 5 1 2 | 14 13 | 194 | 0.048987 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.194004
Printed all double excitations greater than 0.048604
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= 0.816628
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.340366 9.261822
2 0.607811 16.539376
3 0.816631 22.221663
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 -459.427345016608228
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9216 %
Double Excitation Contribution : 4.0784 %
||T1||/||T2|| : 4.8497
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.966422 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.083931 |
| 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | 0.041556 |
| 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | -0.065718 |
| 1 1 2 1 | 2 2 1 2 | 8 10 | 143 | -0.044214 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | 0.052495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.195879
Printed all double excitations greater than 0.040390
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9862 %
Double Excitation Contribution : 4.0138 %
||T1||/||T2|| : 4.8902
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.964037 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | -0.069810 |
| 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.053185 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | 0.051080 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | 0.042749 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.195945
Printed all double excitations greater than 0.040069
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2217 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0941 %
Double Excitation Contribution : 5.9059 %
||T1||/||T2|| : 3.9915
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 9 | | 0.963406 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.115354 |
| 2 1 1 1 | 3 5 2 2 | 6 13 | 186 | -0.050694 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | -0.062092 |
| 1 1 2 1 | 7 5 1 2 | 13 13 | 193 | 0.051964 |
| 1 1 2 1 | 8 5 1 2 | 14 13 | 194 | 0.048987 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.194004
Printed all double excitations greater than 0.048604
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= 0.607811
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.340525 9.266165
2 0.607974 16.543803
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= 0.607974
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.340525 9.266163
2 0.607973 16.543800
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 -459.636002620840031
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9608 %
Double Excitation Contribution : 4.0392 %
||T1||/||T2|| : 4.8742
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.966660 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.082901 |
| 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | 0.041319 |
| 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | -0.065415 |
| 1 1 2 1 | 2 2 1 2 | 8 10 | 143 | -0.044037 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | 0.052286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.195919
Printed all double excitations greater than 0.040195
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0193 %
Double Excitation Contribution : 3.9807 %
||T1||/||T2|| : 4.9113
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.964222 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | -0.069612 |
| 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.052987 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | 0.050515 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | 0.042503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.195979
Printed all double excitations greater than 0.039903
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.340525
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.340712 9.271255
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.340712
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.340712 9.271252
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 -459.903263857776949
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0021 %
Double Excitation Contribution : 3.9979 %
||T1||/||T2|| : 4.9003
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.966909 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.081835 |
| 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | 0.041075 |
| 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | -0.065089 |
| 1 1 2 1 | 2 2 1 2 | 8 10 | 143 | -0.043842 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | 0.052062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.195961
Printed all double excitations greater than 0.039990
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 915
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.792390
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3181082314 8.6561653046
2 0.5752333721 15.6528962974
3 0.7895299254 21.4842021458
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.925867883251669
@@ 2 2 -459.668742742582026
@@ 2 3 -459.454446189220960
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9770 %
Double Excitation Contribution (+/-): 0.1824 % / 0.8406 %
||T1||/||T2|| : 9.8364
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.969777 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.037924 |
| 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | -0.020287 |
| 1 1 2 1 | 2 2 1 2 | 8 10 | (-) 143 | 0.021589 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | -0.029985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.198974
Printed all double excitations greater than 0.020228
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9889 %
Double Excitation Contribution (+/-): 0.1769 % / 0.8342 %
||T1||/||T2|| : 9.8946
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.970066 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.025276 |
| 2 1 1 1 | 2 3 2 2 | 5 11 | (-) 155 | 0.022202 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | (+) 163 | 0.022572 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | -0.023589 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | -0.025478 |
| 1 1 2 1 | 6 7 1 2 | 12 15 | (-) 222 | 0.020420 |
| 1 3 2 3 | 4 2 1 1 | 10 21 | (-) 310 | -0.020420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.198986
Printed all double excitations greater than 0.020111
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1793 %
Double Excitation Contribution (+/-): 0.1435 % / 1.6772 %
||T1||/||T2|| : 7.3433
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 9 | | 0.973164 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.079779 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | 0.038694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.198171
Printed all double excitations greater than 0.026987
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= 0.789530
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.318108 8.656155
2 0.575233 15.652887
3 0.789531 21.484243
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.454444702686715
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9770 %
Double Excitation Contribution (+/-): 0.1824 % / 0.8406 %
||T1||/||T2|| : 9.8364
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.969778 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.037924 |
| 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | -0.020287 |
| 1 1 2 1 | 2 2 1 2 | 8 10 | (-) 143 | 0.021590 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | -0.029985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.198974
Printed all double excitations greater than 0.020228
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9889 %
Double Excitation Contribution (+/-): 0.1769 % / 0.8342 %
||T1||/||T2|| : 9.8946
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.970067 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.025275 |
| 2 1 1 1 | 2 3 2 2 | 5 11 | (-) 155 | 0.022202 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | (+) 163 | 0.022572 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | -0.023589 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | -0.025478 |
| 1 1 2 1 | 6 7 1 2 | 12 15 | (-) 222 | 0.020420 |
| 1 3 2 3 | 4 2 1 1 | 10 21 | (-) 310 | -0.020420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.198986
Printed all double excitations greater than 0.020111
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1793 %
Double Excitation Contribution (+/-): 0.1435 % / 1.6772 %
||T1||/||T2|| : 7.3433
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 9 | | 0.973164 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.079779 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | 0.038694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.198171
Printed all double excitations greater than 0.026987
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= 0.575233
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.318247 8.659942
2 0.575372 15.656667
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= 0.575372
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.318247 8.659942
2 0.575372 15.656667
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 -459.668604162990334
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 : 98.9864 %
Double Excitation Contribution (+/-): 0.1809 % / 0.8328 %
||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 1 | 7 | | 0.969874 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.037454 |
| 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | -0.020173 |
| 1 1 2 1 | 2 2 1 2 | 8 10 | (-) 143 | 0.021496 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | -0.029845 |
+=============================================================================+
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 : 15.6567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9998 %
Double Excitation Contribution (+/-): 0.1745 % / 0.8258 %
||T1||/||T2|| : 9.9488
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.970150 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.024700 |
| 2 1 1 1 | 2 3 2 2 | 5 11 | (-) 155 | 0.022102 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | (+) 163 | 0.022237 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | -0.023353 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | -0.025313 |
| 1 1 2 1 | 6 7 1 2 | 12 15 | (-) 222 | 0.020396 |
| 1 3 2 3 | 4 2 1 1 | 10 21 | (-) 310 | -0.020396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.198997
Printed all double excitations greater than 0.020002
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.318247
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.318397 8.664024
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.318397
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.318397 8.664024
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 -459.925579064346323
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9956 %
Double Excitation Contribution (+/-): 0.1794 % / 0.8249 %
||T1||/||T2|| : 9.9280
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.969969 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.036976 |
| 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | -0.020064 |
| 1 1 2 1 | 2 2 1 2 | 8 10 | (-) 143 | 0.021403 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | -0.029712 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.198993
Printed all double excitations greater than 0.020044
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 465
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.819135
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3403643170 9.2617842016
2 0.6078095331 16.5393387306
3 0.8166282290 22.2215844947
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.903611797624308
@@ 3 2 -459.636166581578493
@@ 3 3 -459.427347885686970
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9216 %
Double Excitation Contribution : 4.0784 %
||T1||/||T2|| : 4.8497
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.966422 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | -0.065718 |
| 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.041555 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.083932 |
| 1 1 3 1 | 8 3 1 2 | 15 11 | 165 | -0.044214 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | 0.052495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.195879
Printed all double excitations greater than 0.040390
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9862 %
Double Excitation Contribution : 4.0138 %
||T1||/||T2|| : 4.8902
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.964037 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | 0.051080 |
| 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.042749 |
| 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | 0.053185 |
| 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | -0.069810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.195945
Printed all double excitations greater than 0.040069
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0941 %
Double Excitation Contribution : 5.9059 %
||T1||/||T2|| : 3.9915
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 10 | | 0.963406 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.115354 |
| 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | -0.062092 |
| 1 1 3 1 | 6 6 1 2 | 13 14 | 208 | -0.050694 |
| 1 1 3 1 | 1 7 1 2 | 8 15 | 218 | 0.051964 |
| 1 1 3 1 | 2 7 1 2 | 9 15 | 219 | 0.048987 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.194004
Printed all double excitations greater than 0.048604
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= 0.816628
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.340366 9.261822
2 0.607811 16.539376
3 0.816631 22.221663
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 -459.427345016608228
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9216 %
Double Excitation Contribution : 4.0784 %
||T1||/||T2|| : 4.8497
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.966422 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | -0.065718 |
| 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.041556 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.083931 |
| 1 1 3 1 | 8 3 1 2 | 15 11 | 165 | -0.044214 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | 0.052495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.195879
Printed all double excitations greater than 0.040390
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9862 %
Double Excitation Contribution : 4.0138 %
||T1||/||T2|| : 4.8902
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.964037 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | 0.051080 |
| 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.042749 |
| 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | 0.053185 |
| 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | -0.069810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.195945
Printed all double excitations greater than 0.040069
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2217 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0941 %
Double Excitation Contribution : 5.9059 %
||T1||/||T2|| : 3.9915
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 10 | | 0.963406 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.115354 |
| 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | -0.062092 |
| 1 1 3 1 | 6 6 1 2 | 13 14 | 208 | -0.050694 |
| 1 1 3 1 | 1 7 1 2 | 8 15 | 218 | 0.051964 |
| 1 1 3 1 | 2 7 1 2 | 9 15 | 219 | 0.048987 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.194004
Printed all double excitations greater than 0.048604
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= 0.607811
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.340525 9.266165
2 0.607974 16.543803
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= 0.607974
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.340525 9.266163
2 0.607973 16.543800
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 -459.636002620840031
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9608 %
Double Excitation Contribution : 4.0392 %
||T1||/||T2|| : 4.8742
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.966660 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | -0.065415 |
| 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.041319 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.082901 |
| 1 1 3 1 | 8 3 1 2 | 15 11 | 165 | -0.044037 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | 0.052286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.195919
Printed all double excitations greater than 0.040195
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0193 %
Double Excitation Contribution : 3.9807 %
||T1||/||T2|| : 4.9113
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.964222 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | 0.050515 |
| 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.042503 |
| 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | 0.052987 |
| 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | -0.069612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.195979
Printed all double excitations greater than 0.039903
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.340525
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.340712 9.271255
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.340712
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.340712 9.271252
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 -459.903263857776949
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0021 %
Double Excitation Contribution : 3.9979 %
||T1||/||T2|| : 4.9003
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.966909 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | -0.065089 |
| 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.041075 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.081835 |
| 1 1 3 1 | 8 3 1 2 | 15 11 | 165 | -0.043842 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | 0.052062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.195961
Printed all double excitations greater than 0.039990
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 915
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.792390
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3181082314 8.6561653046
2 0.5752333721 15.6528962974
3 0.7895299254 21.4842021458
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.925867883251669
@@ 3 2 -459.668742742582026
@@ 3 3 -459.454446189220960
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9770 %
Double Excitation Contribution (+/-): 0.1824 % / 0.8406 %
||T1||/||T2|| : 9.8364
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.969777 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | -0.020287 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.037924 |
| 1 1 3 1 | 8 3 1 2 | 15 11 | (-) 165 | 0.021589 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | -0.029985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.198974
Printed all double excitations greater than 0.020228
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9889 %
Double Excitation Contribution (+/-): 0.1769 % / 0.8342 %
||T1||/||T2|| : 9.8946
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.970066 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | 0.022572 |
| 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | -0.023589 |
| 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.025478 |
| 1 1 3 1 | 7 1 1 2 | 14 9 | (-) 134 | -0.020420 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.025276 |
| 1 1 3 1 | 5 4 1 2 | 12 12 | (-) 177 | 0.022202 |
| 3 2 1 2 | 1 1 2 1 | 4 17 | (-) 244 | -0.020420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.198986
Printed all double excitations greater than 0.020111
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1793 %
Double Excitation Contribution (+/-): 0.1435 % / 1.6772 %
||T1||/||T2|| : 7.3433
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 10 | | 0.973164 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.079779 |
| 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | 0.038694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.198171
Printed all double excitations greater than 0.026987
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= 0.789530
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.318108 8.656155
2 0.575233 15.652887
3 0.789531 21.484243
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.454444702686715
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9770 %
Double Excitation Contribution (+/-): 0.1824 % / 0.8406 %
||T1||/||T2|| : 9.8364
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.969778 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | -0.020287 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.037924 |
| 1 1 3 1 | 8 3 1 2 | 15 11 | (-) 165 | 0.021590 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | -0.029985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.198974
Printed all double excitations greater than 0.020228
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9889 %
Double Excitation Contribution (+/-): 0.1769 % / 0.8342 %
||T1||/||T2|| : 9.8946
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.970067 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | 0.022572 |
| 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | -0.023589 |
| 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.025478 |
| 1 1 3 1 | 7 1 1 2 | 14 9 | (-) 134 | -0.020420 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.025275 |
| 1 1 3 1 | 5 4 1 2 | 12 12 | (-) 177 | 0.022202 |
| 3 2 1 2 | 1 1 2 1 | 4 17 | (-) 244 | -0.020420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.198986
Printed all double excitations greater than 0.020111
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1793 %
Double Excitation Contribution (+/-): 0.1435 % / 1.6772 %
||T1||/||T2|| : 7.3433
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 10 | | 0.973164 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.079779 |
| 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | 0.038694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.198171
Printed all double excitations greater than 0.026987
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= 0.575233
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.318247 8.659942
2 0.575372 15.656667
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= 0.575372
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.318247 8.659942
2 0.575372 15.656667
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 -459.668604162990334
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 : 98.9864 %
Double Excitation Contribution (+/-): 0.1809 % / 0.8328 %
||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 1 | 8 | | 0.969874 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | -0.020173 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.037454 |
| 1 1 3 1 | 8 3 1 2 | 15 11 | (-) 165 | 0.021496 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | -0.029845 |
+=============================================================================+
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 : 15.6567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9998 %
Double Excitation Contribution (+/-): 0.1745 % / 0.8258 %
||T1||/||T2|| : 9.9488
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.970150 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | 0.022237 |
| 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | -0.023353 |
| 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.025313 |
| 1 1 3 1 | 7 1 1 2 | 14 9 | (-) 134 | -0.020396 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.024700 |
| 1 1 3 1 | 5 4 1 2 | 12 12 | (-) 177 | 0.022102 |
| 3 2 1 2 | 1 1 2 1 | 4 17 | (-) 244 | -0.020396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.198997
Printed all double excitations greater than 0.020002
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.318247
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.318397 8.664024
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.318397
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.318397 8.664024
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 -459.925579064346323
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9956 %
Double Excitation Contribution (+/-): 0.1794 % / 0.8249 %
||T1||/||T2|| : 9.9280
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.969969 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | -0.020064 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.036976 |
| 1 1 3 1 | 8 3 1 2 | 15 11 | (-) 165 | 0.021403 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | -0.029712 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.198993
Printed all double excitations greater than 0.020044
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 409
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.912674
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8252439753 22.4560308778
2 0.8471300918 23.0515824041
3 0.8542070920 23.2441573761
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.418732139377141
@@ 4 2 -459.396846022828811
@@ 4 3 -459.389769022610096
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.4560 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.5347 %
Double Excitation Contribution : 84.4653 %
||T1||/||T2|| : 0.4289
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.272756 |
| 3 2 | 1 1 | 3 | | -0.272756 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.805237 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | 0.264216 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | 0.264216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.078828
Printed all double excitations greater than 0.183810
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7649 %
Double Excitation Contribution : 3.2351 %
||T1||/||T2|| : 5.4691
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.695349 |
| 3 2 | 1 1 | 3 | | -0.695349 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.036481 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.036481 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.036481 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | -0.036481 |
| 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | 0.036130 |
| 4 1 2 2 | 1 6 1 1 | 7 12 | 172 | 0.036130 |
| 1 1 3 2 | 4 2 1 1 | 11 8 | 116 | 0.036130 |
| 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | -0.036130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.196738
Printed all double excitations greater than 0.035973
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.2442 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.8413 %
Double Excitation Contribution : 16.1587 %
||T1||/||T2|| : 2.2779
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.646390 |
| 3 2 | 1 1 | 3 | | 0.646390 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.343160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.183130
Printed all double excitations greater than 0.080396
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= 0.854207
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.827136 22.507515
2 0.847179 23.052918
3 0.854649 23.256172
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= 0.854649
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.827122 22.507141
2 0.847179 23.052909
3 0.854645 23.256080
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 -459.389330891387203
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.5071 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.7769 %
Double Excitation Contribution : 82.2231 %
||T1||/||T2|| : 0.4650
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.292563 |
| 3 2 | 1 1 | 3 | | -0.292563 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.792489 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | 0.262560 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | 0.262560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.084325
Printed all double excitations greater than 0.181354
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7688 %
Double Excitation Contribution : 3.2312 %
||T1||/||T2|| : 5.4725
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.695363 |
| 3 2 | 1 1 | 3 | | -0.695363 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.036467 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.036467 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.036467 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | -0.036467 |
| 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | 0.036101 |
| 4 1 2 2 | 1 6 1 1 | 7 12 | 172 | 0.036101 |
| 1 1 3 2 | 4 2 1 1 | 11 8 | 116 | 0.036101 |
| 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | -0.036101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.196742
Printed all double excitations greater than 0.035951
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.2561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.9579 %
Double Excitation Contribution : 18.0421 %
||T1||/||T2|| : 2.1313
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.638924 |
| 3 2 | 1 1 | 3 | | 0.638924 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.365081 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | 0.087975 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | 0.087975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.181061
Printed all double excitations greater than 0.084952
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= 0.847179
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.827353 22.513409
2 0.847185 23.053065
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 -459.396791535424029
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.5134 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.0732 %
Double Excitation Contribution : 81.9268 %
||T1||/||T2|| : 0.4697
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.295050 |
| 3 2 | 1 1 | 3 | | -0.295050 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.790808 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | 0.262325 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | 0.262325 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.085025
Printed all double excitations greater than 0.181027
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7688 %
Double Excitation Contribution : 3.2312 %
||T1||/||T2|| : 5.4725
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.695363 |
| 3 2 | 1 1 | 3 | | -0.695363 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.036467 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.036467 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.036467 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | -0.036467 |
| 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | 0.036101 |
| 4 1 2 2 | 1 6 1 1 | 7 12 | 172 | 0.036101 |
| 1 1 3 2 | 4 2 1 1 | 11 8 | 116 | 0.036101 |
| 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | -0.036101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.196742
Printed all double excitations greater than 0.035951
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.827353
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.827953 22.529742
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.827953
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.827935 22.529258
Converged root to diff. 0.000018 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.416041076246813
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.5293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.9061 %
Double Excitation Contribution : 81.0939 %
||T1||/||T2|| : 0.4828
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.302016 |
| 3 2 | 1 1 | 3 | | -0.302016 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.786110 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | 0.261570 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | 0.261570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.086962
Printed all double excitations greater than 0.180104
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 810
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.868770
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7735240487 21.0486600839
2 0.8116802598 22.0869434058
3 0.8504741066 23.1425776746
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.470452065971585
@@ 4 2 -459.432295854810548
@@ 4 3 -459.393502008065013
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.0487 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.5922 %
Double Excitation Contribution (+/-): 0.6918 % / 92.7160 %
||T1||/||T2|| : 0.2657
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.166886 |
| 2 3 | 2 1 | 7 | | 0.070988 |
| 3 2 | 1 1 | 3 | | -0.166886 |
| 3 2 | 2 1 | 4 | | -0.070988 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.852551 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | 0.268789 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.268789 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.051351
Printed all double excitations greater than 0.193295
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2807 %
Double Excitation Contribution (+/-): 0.1024 % / 0.6169 %
||T1||/||T2|| : 11.7482
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.703396 |
| 3 2 | 1 1 | 3 | | 0.703396 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | 0.017516 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | -0.017516 |
| 4 1 2 2 | 1 6 1 1 | 7 12 | (-) 172 | -0.019006 |
| 1 1 3 2 | 4 2 1 1 | 11 8 | (-) 116 | -0.019006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.199279
Printed all double excitations greater than 0.016963
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6528 %
Double Excitation Contribution (+/-): 0.2571 % / 1.0901 %
||T1||/||T2|| : 8.5575
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.702214 |
| 3 2 | 1 1 | 3 | | 0.702214 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.057991 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | -0.037347 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.198648
Printed all double excitations greater than 0.023213
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= 0.850474
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.774238 21.068101
2 0.811692 22.087252
3 0.850500 23.143281
Converged root to diff. -0.000026 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.393476157261091
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.0681 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.7297 %
Double Excitation Contribution (+/-): 0.6919 % / 92.5784 %
||T1||/||T2|| : 0.2686
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.168850 |
| 2 3 | 2 1 | 7 | | 0.071176 |
| 3 2 | 1 1 | 3 | | -0.168850 |
| 3 2 | 2 1 | 4 | | -0.071176 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.851529 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | 0.269083 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.269083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.051883
Printed all double excitations greater than 0.193153
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2807 %
Double Excitation Contribution (+/-): 0.1024 % / 0.6169 %
||T1||/||T2|| : 11.7482
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.703396 |
| 3 2 | 1 1 | 3 | | 0.703396 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | 0.017516 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | -0.017516 |
| 4 1 2 2 | 1 6 1 1 | 7 12 | (-) 172 | -0.019006 |
| 1 1 3 2 | 4 2 1 1 | 11 8 | (-) 116 | -0.019006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.199279
Printed all double excitations greater than 0.016963
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6463 %
Double Excitation Contribution (+/-): 0.2577 % / 1.0960 %
||T1||/||T2|| : 8.5366
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.702190 |
| 3 2 | 1 1 | 3 | | 0.702190 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.058473 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | -0.037422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.198642
Printed all double excitations greater than 0.023269
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= 0.811692
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.775714 21.108264
2 0.811715 22.087897
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 -459.432260825682306
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.1083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.0299 %
Double Excitation Contribution (+/-): 0.6923 % / 92.2778 %
||T1||/||T2|| : 0.2750
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.172963 |
| 2 3 | 2 1 | 7 | | 0.071831 |
| 3 2 | 1 1 | 3 | | -0.172963 |
| 3 2 | 2 1 | 4 | | -0.071831 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.849376 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | 0.269631 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.269631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.053028
Printed all double excitations greater than 0.192842
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2807 %
Double Excitation Contribution (+/-): 0.1024 % / 0.6169 %
||T1||/||T2|| : 11.7482
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.703396 |
| 3 2 | 1 1 | 3 | | 0.703396 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | 0.017516 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | -0.017516 |
| 4 1 2 2 | 1 6 1 1 | 7 12 | (-) 172 | -0.019006 |
| 1 1 3 2 | 4 2 1 1 | 11 8 | (-) 116 | -0.019006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.199279
Printed all double excitations greater than 0.016963
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.775714
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.777033 21.144146
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.777033
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.776989 21.142939
Converged root to diff. 0.000044 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.466987385038578
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.1429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.3107 %
Double Excitation Contribution (+/-): 0.6922 % / 91.9970 %
||T1||/||T2|| : 0.2808
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.176785 |
| 2 3 | 2 1 | 7 | | 0.072289 |
| 3 2 | 1 1 | 3 | | -0.176785 |
| 3 2 | 2 1 | 4 | | -0.072289 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.847385 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | 0.270104 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.270104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.054077
Printed all double excitations greater than 0.192551
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -460.0793236344
Total MP2 energy: -460.2258416104
Total CC2 energy: -460.2261882691
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5294017 | 14.40575 | 116190.232 | 97.53 |
| ^1A1 | 2 | 0.8062457 | 21.93906 | 176950.465 | 97.78 |
| ^1A1 | 3 | 0.8576018 | 23.33653 | 188221.840 | 98.69 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4498461 | 12.24093 | 98729.800 | 99.45 |
| ^3A1 | 2 | 0.6989844 | 19.02033 | 153409.349 | 99.49 |
| ^3A1 | 3 | 0.7558215 | 20.56695 | 165883.641 | 99.75 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3459652 | 9.41419 | 75930.581 | 97.65 |
| ^1B1 | 2 | 0.6154876 | 16.74827 | 135083.904 | 97.77 |
| ^1B1 | 3 | 0.8291890 | 22.56338 | 181985.956 | 97.89 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3219959 | 8.76195 | 70669.925 | 99.33 |
| ^3B1 | 2 | 0.5806771 | 15.80103 | 127443.882 | 99.38 |
| ^3B1 | 3 | 0.8006584 | 21.78702 | 175724.205 | 99.45 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3459652 | 9.41419 | 75930.581 | 97.65 |
| ^1B2 | 2 | 0.6154876 | 16.74827 | 135083.904 | 97.77 |
| ^1B2 | 3 | 0.8291890 | 22.56338 | 181985.956 | 97.89 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3219959 | 8.76195 | 70669.925 | 99.33 |
| ^3B2 | 2 | 0.5806771 | 15.80103 | 127443.882 | 99.38 |
| ^3B2 | 3 | 0.8006584 | 21.78702 | 175724.205 | 99.45 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8567780 | 23.31411 | 188041.031 | 98.54 |
| ^1A2 | 2 | 0.8576020 | 23.33654 | 188221.883 | 98.53 |
| ^1A2 | 3 | 0.9189213 | 25.00512 | 201679.914 | 98.57 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.8184505 | 22.27117 | 179629.112 | 99.62 |
| ^3A2 | 2 | 0.8596867 | 23.39327 | 188679.426 | 99.57 |
| ^3A2 | 3 | 0.8810113 | 23.97354 | 193359.635 | 99.68 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.6967866154
2 ^1A1 -459.4199426184
3 ^1A1 -459.3685864540
1 ^3A1 -459.7763421968
2 ^3A1 -459.5272038390
3 ^3A1 -459.4703667788
1 ^1B1 -459.8802230828
2 ^1B1 -459.6107007079
3 ^1B1 -459.3969992343
1 ^3B1 -459.9041923947
2 ^3B1 -459.6455112119
3 ^3B1 -459.4255298725
1 ^1B2 -459.8802230828
2 ^1B2 -459.6107007079
3 ^1B2 -459.3969992343
1 ^3B2 -459.9041923947
2 ^3B2 -459.6455112119
3 ^3B2 -459.4255298725
1 ^1A2 -459.3694102825
2 ^1A2 -459.3685862587
3 ^1A2 -459.3072669566
1 ^3A2 -459.4077378055
2 ^3A2 -459.3665015430
3 ^3A2 -459.3451769414
Total SCF energy: -460.0793236344
Total RSTAR energy: -460.2261882691
Total CCSD energy: -460.2417175488
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5244381 | 14.27069 | 115100.862 | 96.12 |
| ^1A1 | 2 | 0.7972927 | 21.69544 | 174985.515 | 94.80 |
| ^1A1 | 3 | 0.8352583 | 22.72853 | 183318.007 | 73.60 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4468992 | 12.16075 | 98083.033 | 99.19 |
| ^3A1 | 2 | 0.6949917 | 18.91169 | 152533.044 | 99.21 |
| ^3A1 | 3 | 0.7526437 | 20.48048 | 165186.194 | 99.45 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3423906 | 9.31692 | 75146.054 | 96.41 |
| ^1B1 | 2 | 0.6099788 | 16.59837 | 133874.875 | 96.41 |
| ^1B1 | 3 | 0.8191354 | 22.28981 | 179779.444 | 95.39 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3196775 | 8.69887 | 70161.095 | 99.09 |
| ^3B1 | 2 | 0.5769545 | 15.69973 | 126626.880 | 99.12 |
| ^3B1 | 3 | 0.7923898 | 21.56202 | 173909.447 | 98.81 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3423906 | 9.31692 | 75146.054 | 96.41 |
| ^1B2 | 2 | 0.6099788 | 16.59837 | 133874.875 | 96.41 |
| ^1B2 | 3 | 0.8191354 | 22.28981 | 179779.444 | 95.39 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3196775 | 8.69887 | 70161.095 | 99.09 |
| ^3B2 | 2 | 0.5769545 | 15.69973 | 126626.880 | 99.12 |
| ^3B2 | 3 | 0.7923898 | 21.56202 | 173909.447 | 98.81 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8493581 | 23.11221 | 186412.555 | 96.95 |
| ^1A2 | 2 | 0.8503501 | 23.13920 | 186630.278 | 94.96 |
| ^1A2 | 3 | 0.9126741 | 24.83513 | 200308.816 | 97.14 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.8139924 | 22.14986 | 178650.682 | 99.33 |
| ^3A2 | 2 | 0.8449691 | 22.99278 | 185449.273 | 92.50 |
| ^3A2 | 3 | 0.8687702 | 23.64044 | 190673.018 | 66.73 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.7172794288
2 ^1A1 -459.4444248713
3 ^1A1 -459.4064592431
1 ^3A1 -459.7948183620
2 ^3A1 -459.5467258569
3 ^3A1 -459.4890738633
1 ^1B1 -459.8993269316
2 ^1B1 -459.6317387297
3 ^1B1 -459.4225821227
1 ^3B1 -459.9220400776
2 ^3B1 -459.6647630275
3 ^3B1 -459.4493277957
1 ^1B2 -459.8993269316
2 ^1B2 -459.6317387297
3 ^1B2 -459.4225821227
1 ^3B2 -459.9220400776
2 ^3B2 -459.6647630275
3 ^3B2 -459.4493277957
1 ^1A2 -459.3923594447
2 ^1A2 -459.3913674282
3 ^1A2 -459.3290434206
1 ^3A2 -459.4277251390
2 ^3A2 -459.3967484823
3 ^3A2 -459.3729473488
Total SCF energy: -460.0793236344
Total RSTAR energy: -460.2417175488
Total CC3 energy: -460.2439761146
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5227186 | 14.22390 | 114723.474 | 95.66 |
| ^1A1 | 2 | 0.7933986 | 21.58947 | 174130.869 | 89.64 |
| ^1A1 | 3 | 0.8128866 | 22.11977 | 178407.976 | 63.12 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4462112 | 12.14202 | 97932.036 | 99.13 |
| ^3A1 | 2 | 0.6937407 | 18.87764 | 152258.485 | 99.14 |
| ^3A1 | 3 | 0.7508907 | 20.43278 | 164801.462 | 99.37 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3407123 | 9.27125 | 74777.696 | 96.00 |
| ^1B1 | 2 | 0.6079735 | 16.54380 | 133434.757 | 96.02 |
| ^1B1 | 3 | 0.8166311 | 22.22166 | 179229.808 | 94.09 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3183971 | 8.66402 | 69880.075 | 99.00 |
| ^3B1 | 2 | 0.5753720 | 15.65667 | 126279.546 | 99.00 |
| ^3B1 | 3 | 0.7895314 | 21.48424 | 173282.114 | 98.18 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3407123 | 9.27125 | 74777.696 | 96.00 |
| ^1B2 | 2 | 0.6079735 | 16.54380 | 133434.757 | 96.02 |
| ^1B2 | 3 | 0.8166311 | 22.22166 | 179229.808 | 94.09 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3183971 | 8.66402 | 69880.075 | 99.00 |
| ^3B2 | 2 | 0.5753720 | 15.65667 | 126279.546 | 99.00 |
| ^3B2 | 3 | 0.7895314 | 21.48424 | 173282.114 | 98.18 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8279350 | 22.52926 | 181710.736 | 18.91 |
| ^1A2 | 2 | 0.8471846 | 23.05307 | 185935.522 | 96.77 |
| ^1A2 | 3 | 0.8546452 | 23.25608 | 187572.944 | 81.96 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.7769887 | 21.14294 | 170529.313 | 7.31 |
| ^3A2 | 2 | 0.8117153 | 22.08790 | 178150.912 | 99.28 |
| ^3A2 | 3 | 0.8505000 | 23.14328 | 186663.163 | 98.65 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.7212575013
2 ^1A1 -459.4505774912
3 ^1A1 -459.4310895559
1 ^3A1 -459.7977649237
2 ^3A1 -459.5502354054
3 ^3A1 -459.4930853954
1 ^1B1 -459.9032638578
2 ^1B1 -459.6360026208
3 ^1B1 -459.4273450166
1 ^3B1 -459.9255790643
2 ^3B1 -459.6686041630
3 ^3B1 -459.4544447027
1 ^1B2 -459.9032638578
2 ^1B2 -459.6360026208
3 ^1B2 -459.4273450166
1 ^3B2 -459.9255790643
2 ^3B2 -459.6686041630
3 ^3B2 -459.4544447027
1 ^1A2 -459.4160410762
2 ^1A2 -459.3967915354
3 ^1A2 -459.3893308914
1 ^3A2 -459.4669873850
2 ^3A2 -459.4322608257
3 ^3A2 -459.3934761573
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 153.207 66.269
Date and time (Linux) : Thu Jan 16 08:09:39 2020
Host name : nazare094.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 2 minutes 33 seconds
Total wall time used in DALTON: 1 minute 6 seconds
Date and time (Linux) : Thu Jan 16 08:09:39 2020
Host name : nazare094.cluster
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