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BSE-PES/Data/diatomics/HCl/TZ/hcl_hcl-14.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 08:56:40 2020
Host name : nazare094.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/HCl/TZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
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 1.400
*******************************************************************
*********** 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-pVTZ"
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-pVTZ"
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 0.03921860 Isotope 1
1 : 0.00000000 0.00000000 -1.36078140 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-pVTZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
H 1 1.0000 17 15 [5s2p1d|3s2p1d]
Cl 1 17.0000 64 39 [15s9p2d1f|5s4p2d1f]
----------------------------------------------------------------------
total: 2 18.0000 81 54
----------------------------------------------------------------------
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 -1.3607813984
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0392186016
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 : 0.740848 0.000000
Max interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr)
between atoms 2 and 1, "Cl " and "H ".
Min HX interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: Cl H 0.740848
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 0.537655 0.000000 1.000000 0.000000
IC 0.537655 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 939968.73 MHz ( 31.353982 cm-1)
@ Nuclear repulsion energy : 12.142857142857 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 26 12 12 4
Symmetry A1 ( 1)
1 H s 1
2 H s 2
3 H s 3
4 H pz 6
5 H pz 9
6 H dxx 10
7 H dyy 13
8 H dzz 15
9 Cl s 16
10 Cl s 17
11 Cl s 18
12 Cl s 19
13 Cl s 20
14 Cl pz 23
15 Cl pz 26
16 Cl pz 29
17 Cl pz 32
18 Cl dxx 33
19 Cl dyy 36
20 Cl dzz 38
21 Cl dxx 39
22 Cl dyy 42
23 Cl dzz 44
24 Cl fxxz 47
25 Cl fyyz 52
26 Cl fzzz 54
Symmetry B1 ( 2)
27 H px 4
28 H px 7
29 H dxz 12
30 Cl px 21
31 Cl px 24
32 Cl px 27
33 Cl px 30
34 Cl dxz 35
35 Cl dxz 41
36 Cl fxxx 45
37 Cl fxyy 48
38 Cl fxzz 50
Symmetry B2 ( 3)
39 H py 5
40 H py 8
41 H dyz 14
42 Cl py 22
43 Cl py 25
44 Cl py 28
45 Cl py 31
46 Cl dyz 37
47 Cl dyz 43
48 Cl fxxy 46
49 Cl fyyy 51
50 Cl fyzz 53
Symmetry A2 ( 4)
51 H dxy 11
52 Cl dxy 34
53 Cl dxy 40
54 Cl fxyz 49
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 -0.69406517 -1.76413759 -5.88452958
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 254779 ( 23.1% )
HERMIT - Megabytes written: 2.920
Time used in TWOINT is 0.25 seconds
Total CPU time used in HERMIT: 0.30 seconds
Total wall time used in HERMIT: 0.11 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
-104.885108 -10.716483 -8.076622 -2.637295 -0.647419
-0.246759 -0.222224 -0.033630 -0.010608
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 08:56:41 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 54 | 26 12 12 4
@ Number of basis functions 54 | 26 12 12 4
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 9 | 5 2 2 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 18 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -459.222036720 2.46D+00 -4.59D+02 5 2 2 0
Virial theorem: -V/T = 1.999495
@ MULPOP H 0.39; Cl -0.39;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -459.525767462 5.33D-01 -3.04D-01 5 2 2 0
Virial theorem: -V/T = 1.992597
@ MULPOP H 0.13; Cl -0.13;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -459.542108110 1.28D-01 -1.63D-02 5 2 2 0
Virial theorem: -V/T = 1.994384
@ MULPOP H 0.11; Cl -0.11;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -459.543699440 2.54D-02 -1.59D-03 5 2 2 0
Virial theorem: -V/T = 1.994112
@ MULPOP H 0.12; Cl -0.12;
-----------------------------------------------------------------------------
@ 5 -459.543784806 3.54D-03 -8.54D-05 5 2 2 0
Virial theorem: -V/T = 1.994112
@ MULPOP H 0.13; Cl -0.13;
-----------------------------------------------------------------------------
@ 6 -459.543786777 7.19D-04 -1.97D-06 5 2 2 0
Virial theorem: -V/T = 1.994113
@ MULPOP H 0.13; Cl -0.13;
-----------------------------------------------------------------------------
@ 7 -459.543786860 1.43D-04 -8.25D-08 5 2 2 0
Virial theorem: -V/T = 1.994114
@ MULPOP H 0.13; Cl -0.13;
-----------------------------------------------------------------------------
@ 8 -459.543786863 2.51D-05 -3.07D-09 5 2 2 0
Virial theorem: -V/T = 1.994113
@ MULPOP H 0.13; Cl -0.13;
-----------------------------------------------------------------------------
@ 9 -459.543786863 2.73D-06 -5.26D-11 5 2 2 0
Virial theorem: -V/T = 1.994114
@ MULPOP H 0.13; Cl -0.13;
-----------------------------------------------------------------------------
@ 10 -459.543786863 3.40D-07 -6.25D-13 5 2 2 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -459.543786862818 3.40D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 18
Orbital occupations : 5 2 2 0
Sym Hartree-Fock orbital energies
1 A1 -104.80132039 -10.57189087 -8.05048376 -1.28794550 -0.71066337
0.15337041 0.32219588 0.42819390 0.64737171 0.68265514
1.05318590 1.49497544 1.53224764 1.97545253 2.21391296
2.36304615 2.64008142 3.34084657 3.85430088 4.09437611
4.32176399 4.75271948 5.36228596 8.77685100 9.49409204
2 B1 -8.02663223 -0.49231773 0.42288881 0.59586149 1.23232967
1.72086309 2.13302059 2.39558184 2.80836356 4.07615597
4.38259534 5.70823160
3 B2 -8.02663223 -0.49231773 0.42288881 0.59586149 1.23232967
1.72086309 2.13302059 2.39558184 2.80836356 4.07615597
4.38259534 5.70823160
4 A2 0.64737171 2.21391296 2.36304615 4.09437611
E(LUMO) : 0.15337041 au (symmetry 1)
- E(HOMO) : -0.49231773 au (symmetry 3)
------------------------------------------
gap : 0.64568814 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.112 0.028
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -459.543786862818
@ Nuclear repulsion: 12.142857142857
@ Electronic energy: -471.686644005675
@ Final gradient norm: 0.000000339648
Date and time (Linux) : Thu Jan 16 08:56:41 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 -0.0001 0.0188 0.0495 -1.0141 -0.7684 0.0713 -0.2175
2 H :s -0.0002 -0.0062 -0.0162 0.4441 0.1967 0.5611 -2.3223
3 H :s 0.0000 -0.0057 -0.0182 0.3833 0.2988 3.6423 -1.2519
4 H :pz -0.0000 0.0036 0.0086 -0.0484 -0.0304 -0.0261 -0.0304
5 H :pz -0.0001 0.0024 0.0055 0.0005 0.0013 0.3395 -0.2076
6 H :dxx -0.0000 -0.0005 -0.0009 0.0054 0.0081 0.0233 0.0506
7 H :dyy -0.0000 -0.0005 -0.0009 0.0054 0.0081 0.0233 0.0506
8 H :dzz -0.0000 0.0013 0.0029 -0.0113 -0.0057 0.0238 0.0464
9 Cl :s -1.0000 -0.0010 -0.0004 0.0011 0.0001 0.0025 0.0209
10 Cl :s 0.0003 0.9944 -0.0133 0.0200 0.0042 -0.0180 0.1435
11 Cl :s 0.0011 -0.0056 0.0044 -0.8593 0.4127 -0.3329 0.4038
12 Cl :s 0.0001 0.0029 -0.0087 0.0286 0.0278 0.3882 0.0560
13 Cl :s -0.0003 -0.0060 -0.0011 0.1196 0.1839 -4.8460 2.3693
14 Cl :pz -0.0001 -0.0116 -1.0036 -0.0517 -0.0762 -0.0246 0.0919
15 Cl :pz -0.0004 -0.0028 -0.0208 0.2619 0.6658 0.0172 0.4987
16 Cl :pz 0.0001 0.0030 0.0142 -0.0060 0.0511 0.1143 -0.2364
17 Cl :pz 0.0001 0.0019 0.0106 -0.0754 -0.0717 1.2297 -2.3278
18 Cl :dxx -0.0001 -0.0001 -0.0016 0.0134 0.0221 0.0598 0.0515
19 Cl :dyy -0.0001 -0.0001 -0.0016 0.0134 0.0221 0.0598 0.0515
20 Cl :dzz -0.0001 -0.0001 -0.0027 -0.0176 -0.0260 0.0542 -0.0652
21 Cl :dxx -0.0000 0.0016 -0.0013 0.0038 0.0169 0.3837 0.0111
22 Cl :dyy -0.0000 0.0016 -0.0013 0.0038 0.0169 0.3837 0.0111
23 Cl :dzz -0.0000 0.0016 -0.0012 -0.0243 -0.0254 0.2378 0.0730
24 Cl :fxxz 0.0000 0.0004 0.0022 -0.0029 0.0003 0.0332 -0.0578
25 Cl :fyyz 0.0000 0.0004 0.0022 -0.0029 0.0003 0.0332 -0.0578
26 Cl :fzzz 0.0000 0.0002 0.0019 0.0033 0.0093 0.0383 -0.0647
Orbital 8 9 10 11 12 13 14
1 H :s 0.0048 0.0000 0.4648 -1.2300 1.6556 -2.6323 2.1386
2 H :s -2.0284 -0.0000 2.0809 5.3480 0.5123 4.8085 -1.2559
3 H :s -2.3055 -0.0000 4.1559 0.5787 -2.7265 0.5471 1.8077
4 H :pz 0.0118 0.0000 -0.0331 -0.0986 -0.0393 0.2155 -0.2155
5 H :pz -0.3897 -0.0000 1.0705 -1.1101 -0.1540 1.8301 0.6811
6 H :dxx 0.0220 0.0070 0.0508 -0.0504 0.1210 -0.2392 0.1729
7 H :dyy 0.0220 -0.0070 0.0508 -0.0504 0.1210 -0.2392 0.1729
8 H :dzz 0.0149 -0.0000 0.0221 -0.2608 0.0973 -0.0887 0.0910
9 Cl :s 0.0045 0.0000 -0.0164 -0.0361 0.0839 -0.0539 -0.0787
10 Cl :s 0.1281 0.0000 -0.1772 -0.2653 0.9060 -0.2458 -0.6905
11 Cl :s 0.1074 0.0000 -0.0669 -0.6570 2.9189 -0.1039 -1.9950
12 Cl :s -1.3488 -0.0000 1.3528 0.6263 -3.1014 -1.7995 1.7175
13 Cl :s 8.8154 -0.0000 -11.1843 -2.7018 9.7268 3.0576 -7.4697
14 Cl :pz -1.0688 -0.0000 -0.2383 0.9662 0.6266 -1.8549 -2.9844
15 Cl :pz -4.0624 -0.0000 -1.2533 3.5785 2.4257 -5.8300 -9.4769
16 Cl :pz 1.3950 0.0000 0.5364 -1.4806 -0.6977 3.3070 4.6574
17 Cl :pz 0.8783 0.0000 3.0992 0.1531 -1.6114 2.5883 5.1639
18 Cl :dxx -0.1903 -0.0839 0.2323 0.0983 -0.5774 -0.1560 0.0702
19 Cl :dyy -0.1903 0.0839 0.2323 0.0983 -0.5774 -0.1560 0.0702
20 Cl :dzz -0.2793 -0.0000 0.1335 -0.0088 -0.3652 -0.4974 0.6065
21 Cl :dxx -1.0240 -0.4479 1.3107 0.4768 -2.2047 -1.1447 1.5421
22 Cl :dyy -1.0240 0.4479 1.3107 0.4768 -2.2047 -1.1447 1.5421
23 Cl :dzz -1.0158 -0.0000 0.5387 -0.8798 -2.9351 -0.3725 0.9194
24 Cl :fxxz 0.1177 0.0105 0.1253 -0.1092 0.0291 0.3328 0.6575
25 Cl :fyyz 0.1177 -0.0105 0.1253 -0.1092 0.0291 0.3328 0.6575
26 Cl :fzzz 0.1173 0.0000 0.1524 -0.0072 -0.0041 0.4222 0.5849
Orbital 15
6 H :dxx -0.0508
7 H :dyy 0.0508
18 Cl :dxx -0.6013
19 Cl :dyy 0.6013
21 Cl :dxx 0.4430
22 Cl :dyy -0.4430
24 Cl :fxxz 0.0250
25 Cl :fyyz -0.0250
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :px -0.0007 -0.0191 0.0297 0.0015 -0.0656 0.0277 0.1231
2 H :px -0.0004 -0.0337 0.1968 -0.4372 -3.2590 -0.2997 -0.2126
3 H :dxz -0.0006 -0.0065 0.0446 -0.0325 -0.2851 0.0660 -0.1235
4 Cl :px -1.0062 0.0165 1.1970 0.3481 1.1148 4.0108 0.4049
5 Cl :px -0.0226 -0.9304 4.7253 1.3076 4.0138 12.7246 1.2788
6 Cl :px 0.0087 -0.0156 -1.7152 -0.4449 -1.1522 -6.1816 -0.5606
7 Cl :px 0.0105 -0.0270 -3.2960 -0.5566 -0.9740 -5.5458 -0.5096
8 Cl :dxz 0.0008 0.0121 0.0016 0.1664 -0.2305 0.1171 -1.1986
9 Cl :dxz -0.0007 0.0069 0.0421 0.6114 -1.9893 -0.2665 0.7892
10 Cl :fxxx 0.0019 -0.0005 -0.1918 -0.0407 -0.0682 -0.7077 -0.1004
11 Cl :fxyy 0.0019 -0.0005 -0.1918 -0.0407 -0.0682 -0.7077 -0.1004
12 Cl :fxzz 0.0018 -0.0032 -0.2159 -0.0305 0.1319 -0.7871 0.0630
Orbital 8 9 10 11 12
1 H :px -0.0000 -0.2230 -0.5744 -0.6690 2.1008
2 H :px -0.0000 -2.5826 1.2894 0.6557 2.0123
3 H :dxz -0.0000 -0.4392 1.1478 0.2884 1.9483
4 Cl :px 0.0000 1.3623 0.9453 -2.9922 -0.5544
5 Cl :px 0.0000 4.5023 4.1039 -12.1236 -2.5348
6 Cl :px -0.0000 -1.5843 -1.7149 3.7364 -0.6729
7 Cl :px -0.0000 -1.3853 -1.8650 4.7814 0.7319
8 Cl :dxz -0.0000 0.0480 0.2829 -0.1841 1.8412
9 Cl :dxz -0.0000 -1.7142 0.3876 0.2328 1.0347
10 Cl :fxxx -0.2041 -0.3062 -0.4874 0.9674 0.1711
11 Cl :fxyy 0.6124 -0.3062 -0.4874 0.9674 0.1711
12 Cl :fxzz 0.0000 0.8558 -0.3133 1.1374 -0.8535
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :py -0.0007 -0.0191 0.0297 0.0015 -0.0656 0.0277 0.1231
2 H :py -0.0004 -0.0337 0.1968 -0.4372 -3.2590 -0.2997 -0.2126
3 H :dyz -0.0006 -0.0065 0.0446 -0.0325 -0.2851 0.0660 -0.1235
4 Cl :py -1.0062 0.0165 1.1970 0.3481 1.1148 4.0108 0.4049
5 Cl :py -0.0226 -0.9304 4.7253 1.3076 4.0138 12.7246 1.2788
6 Cl :py 0.0087 -0.0156 -1.7152 -0.4449 -1.1522 -6.1816 -0.5606
7 Cl :py 0.0105 -0.0270 -3.2960 -0.5566 -0.9740 -5.5458 -0.5096
8 Cl :dyz 0.0008 0.0121 0.0016 0.1664 -0.2305 0.1171 -1.1986
9 Cl :dyz -0.0007 0.0069 0.0421 0.6114 -1.9893 -0.2665 0.7892
10 Cl :fxxy 0.0019 -0.0005 -0.1918 -0.0407 -0.0682 -0.7077 -0.1004
11 Cl :fyyy 0.0019 -0.0005 -0.1918 -0.0407 -0.0682 -0.7077 -0.1004
12 Cl :fyzz 0.0018 -0.0032 -0.2159 -0.0305 0.1319 -0.7871 0.0630
Orbital 8 9 10 11 12
1 H :py 0.0000 -0.2230 -0.5744 -0.6690 2.1008
2 H :py 0.0000 -2.5826 1.2894 0.6557 2.0123
3 H :dyz 0.0000 -0.4392 1.1478 0.2884 1.9483
4 Cl :py -0.0000 1.3623 0.9453 -2.9922 -0.5544
5 Cl :py -0.0000 4.5023 4.1039 -12.1236 -2.5348
6 Cl :py 0.0000 -1.5843 -1.7149 3.7364 -0.6729
7 Cl :py 0.0000 -1.3853 -1.8650 4.7814 0.7319
8 Cl :dyz 0.0000 0.0480 0.2829 -0.1841 1.8412
9 Cl :dyz 0.0000 -1.7142 0.3876 0.2328 1.0347
10 Cl :fxxy 0.6124 -0.3062 -0.4874 0.9674 0.1711
11 Cl :fyyy -0.2041 -0.3062 -0.4874 0.9674 0.1711
12 Cl :fyzz -0.0000 0.8558 -0.3133 1.1374 -0.8535
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4
1 H :dxy -0.0140 -0.1016 -0.0546 1.3922
2 Cl :dxy 0.1678 -1.2025 0.1519 -0.3945
3 Cl :dxy 0.8958 0.8861 -0.0736 -0.2402
4 Cl :fxyz -0.0210 0.0501 0.9616 0.8448
Total CPU time used in SIRIUS : 0.15 seconds
Total wall time used in SIRIUS : 0.04 seconds
Date and time (Linux) : Thu Jan 16 08:56:41 2020
Host name : nazare094.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 145
Number of t2 amplitudes : 22515
Total number of amplitudes in ccsd : 22660
Iter. 1: Coupled cluster MP2 energy : -459.7915476414430032
Iter. 1: Coupled cluster CC2 energy : -459.7915358997457815
Iter. 2: Coupled cluster CC2 energy : -459.7923030644455480
Iter. 3: Coupled cluster CC2 energy : -459.7923251780744067
Iter. 4: Coupled cluster CC2 energy : -459.7923023038605379
Iter. 5: Coupled cluster CC2 energy : -459.7923042457861698
Iter. 6: Coupled cluster CC2 energy : -459.7923044705239022
Iter. 7: Coupled cluster CC2 energy : -459.7923044310028331
Iter. 8: Coupled cluster CC2 energy : -459.7923044253319631
CC2 energy converged to within 0.10D-07 is -459.792304425332
Final 2-norm of the CC vector function: 3.55637123D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -459.5437868628
Total MP2 energy: -459.7915476414
Total CC2 energy: -459.7923044253
+--------------------------------------------+
! 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: 22660
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 85
Start vector guessed from diagonal
... selected element no.136
Start vector guessed from diagonal
... selected element no.116
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5858321269 15.9413030882
2 0.6178444479 16.8124026538
3 0.6634531583 18.0534787969
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.206472298410404
@@ 1 2 -459.174459977431184
@@ 1 3 -459.128851266991489
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0623 %
Double Excitation Contribution : 3.9377 %
||T1||/||T2|| : 4.9392
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.969412 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.066298 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | -0.061082 |
| 2 1 2 1 | 2 1 2 5 | 117 85 | 6871 | -0.048949 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | -0.061082 |
| 3 1 3 1 | 2 1 2 5 | 137 85 | 9401 | -0.048949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.196023
Printed all double excitations greater than 0.039687
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0063 %
Double Excitation Contribution : 1.9937 %
||T1||/||T2|| : 7.0112
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 116 | | -0.695375 |
| 3 3 | 1 2 | 136 | | 0.695375 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | 0.042081 |
| 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | -0.042081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.197996
Printed all double excitations greater than 0.028240
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2495 %
Double Excitation Contribution : 2.7505 %
||T1||/||T2|| : 5.9462
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 86 | | 0.672395 |
| 2 2 | 1 2 | 116 | | 0.459089 |
| 2 2 | 2 2 | 117 | | -0.200157 |
| 3 3 | 1 2 | 136 | | 0.459089 |
| 3 3 | 2 2 | 137 | | -0.200157 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 5 5 | 87 86 | 3827 | -0.033595 |
| 3 2 3 2 | 1 1 2 2 | 136 116 | 9296 | -0.043609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.197230
Printed all double excitations greater than 0.033169
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 45175
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 85
Start vector guessed from diagonal
... selected element no.136
Start vector guessed from diagonal
... selected element no.116
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5602237997 15.2444650566
2 0.5825862895 15.8529793604
3 0.5982849030 16.2801603632
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.232080625653737
@@ 1 2 -459.209718135783419
@@ 1 3 -459.194019522307485
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4093 %
Double Excitation Contribution (+/-): 0.1929 % / 0.3978 %
||T1||/||T2|| : 12.9732
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.568660 |
| 2 2 | 1 2 | 116 | | 0.540849 |
| 3 3 | 1 2 | 136 | | 0.540849 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | -0.016376 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.016516 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.016516 |
| 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.019245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.199408
Printed all double excitations greater than 0.015371
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0286 %
Double Excitation Contribution (+/-): 0.2476 % / 0.7239 %
||T1||/||T2|| : 10.0966
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.744134 |
| 2 2 | 1 2 | 116 | | -0.319479 |
| 2 2 | 2 2 | 117 | | 0.278516 |
| 3 3 | 1 2 | 136 | | -0.319479 |
| 3 3 | 2 2 | 137 | | 0.278516 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | -0.021914 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.024191 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.024191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.199026
Printed all double excitations greater than 0.019712
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3818 %
Double Excitation Contribution (+/-): 0.1524 % / 0.4658 %
||T1||/||T2|| : 12.6792
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 116 | | -0.690355 |
| 3 3 | 1 2 | 136 | | 0.690355 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 136 116 | (-) 9296 | 0.030621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.199381
Printed all double excitations greater than 0.015725
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20600
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 72
Start vector guessed from diagonal
... selected element no. 73
Start vector guessed from diagonal
... selected element no. 74
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3946416409 10.7387453168
2 0.4997152997 13.5979450155
3 0.6048604861 16.4590910799
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.397662784392651
@@ 2 2 -459.292589125639097
@@ 2 3 -459.187443939262835
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7387 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2661 %
Double Excitation Contribution : 2.7339 %
||T1||/||T2|| : 5.9647
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.977309 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | -0.075377 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | -0.057639 |
| 1 1 2 1 | 11 20 2 5 | 82 104 | 10382 | -0.035119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.197247
Printed all double excitations greater than 0.033069
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7783 %
Double Excitation Contribution : 2.2217 %
||T1||/||T2|| : 6.6341
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | 0.931378 |
| 1 2 | 3 2 | 74 | | 0.245421 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 6 1 3 1 | 26 106 | 10526 | 0.041852 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.045280 |
| 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | -0.034596 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.197766
Printed all double excitations greater than 0.029811
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3372 %
Double Excitation Contribution : 2.6628 %
||T1||/||T2|| : 6.0460
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | -0.275301 |
| 1 2 | 3 2 | 74 | | 0.930375 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | -0.060455 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | -0.040192 |
| 1 2 2 2 | 21 2 1 1 | 71 107 | 10671 | 0.032897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.197319
Printed all double excitations greater than 0.032636
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41100
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 72
Start vector guessed from diagonal
... selected element no. 73
Start vector guessed from diagonal
... selected element no. 74
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3840586325 10.4507670073
2 0.4562625247 12.4155348606
3 0.5868979665 15.9703060572
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.408245792861692
@@ 2 2 -459.336041900617317
@@ 2 3 -459.205406458877917
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1733 %
Double Excitation Contribution (+/-): 0.2279 % / 0.5988 %
||T1||/||T2|| : 10.9527
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.978980 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.030836 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (+) 10431 | -0.022355 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | 0.028418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.199172
Printed all double excitations greater than 0.018185
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4743 %
Double Excitation Contribution (+/-): 0.1228 % / 0.4028 %
||T1||/||T2|| : 13.7564
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | 0.891272 |
| 1 2 | 3 2 | 74 | | 0.356020 |
| 1 2 | 5 2 | 76 | | 0.206753 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.019414 |
| 1 2 2 2 | 5 1 2 1 | 76 106 | (-) 10576 | 0.014874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.199474
Printed all double excitations greater than 0.014500
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2500 %
Double Excitation Contribution (+/-): 0.1914 % / 0.5586 %
||T1||/||T2|| : 11.5038
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | -0.391972 |
| 1 2 | 3 2 | 74 | | 0.895055 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | 0.020009 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | 0.019635 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | -0.017609 |
| 1 2 2 2 | 21 2 1 1 | 71 107 | (-) 10671 | -0.017875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.199249
Printed all double excitations greater than 0.017320
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20600
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 80
Start vector guessed from diagonal
... selected element no. 81
Start vector guessed from diagonal
... selected element no. 82
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3946416409 10.7387453169
2 0.4997152997 13.5979450155
3 0.6048604861 16.4590910799
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.397662784392651
@@ 3 2 -459.292589125639097
@@ 3 3 -459.187443939262778
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7387 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2661 %
Double Excitation Contribution : 2.7339 %
||T1||/||T2|| : 5.9647
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.977309 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 2 1 5 2 | 42 116 | 11542 | -0.035119 |
| 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | -0.057639 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | -0.075377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.197247
Printed all double excitations greater than 0.033069
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7783 %
Double Excitation Contribution : 2.2217 %
||T1||/||T2|| : 6.6341
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | 0.931378 |
| 1 3 | 3 2 | 82 | | 0.245421 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | -0.034596 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.045280 |
| 1 2 3 2 | 7 2 2 2 | 86 117 | 11686 | 0.041852 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.197766
Printed all double excitations greater than 0.029811
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3372 %
Double Excitation Contribution : 2.6628 %
||T1||/||T2|| : 6.0460
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | -0.275301 |
| 1 3 | 3 2 | 82 | | 0.930375 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 4 4 2 | 31 119 | 11831 | 0.032897 |
| 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | -0.040192 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | -0.060455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.197319
Printed all double excitations greater than 0.032636
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41100
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 80
Start vector guessed from diagonal
... selected element no. 81
Start vector guessed from diagonal
... selected element no. 82
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3840586325 10.4507670073
2 0.4562625247 12.4155348606
3 0.5868979665 15.9703060572
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.408245792861692
@@ 3 2 -459.336041900617317
@@ 3 3 -459.205406458877860
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1733 %
Double Excitation Contribution (+/-): 0.2279 % / 0.5988 %
||T1||/||T2|| : 10.9527
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.978980 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | 0.028418 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.030836 |
| 3 1 2 2 | 2 14 2 2 | 32 85 | (+) 19572 | 0.022355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.199172
Printed all double excitations greater than 0.018185
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4743 %
Double Excitation Contribution (+/-): 0.1228 % / 0.4028 %
||T1||/||T2|| : 13.7564
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | 0.891272 |
| 1 3 | 3 2 | 82 | | 0.356020 |
| 1 3 | 5 2 | 84 | | 0.206753 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 2 2 | 16 118 | (-) 11716 | 0.014874 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.019414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.199474
Printed all double excitations greater than 0.014500
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2500 %
Double Excitation Contribution (+/-): 0.1914 % / 0.5586 %
||T1||/||T2|| : 11.5038
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | -0.391972 |
| 1 3 | 3 2 | 82 | | 0.895055 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | -0.017609 |
| 3 2 1 2 | 1 4 4 2 | 31 119 | (-) 11831 | -0.017875 |
| 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | 0.019635 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | 0.020009 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.199249
Printed all double excitations greater than 0.017320
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18760
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 51
Start vector guessed from diagonal
... selected element no. 52
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6178445177 16.8124045529
2 0.6204987565 16.8846300654
3 0.6776613721 18.4401039612
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.174459907640710
@@ 4 2 -459.171805668815409
@@ 4 3 -459.114643053203395
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5854 %
Double Excitation Contribution : 2.4146 %
||T1||/||T2|| : 6.3573
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.693877 |
| 3 2 | 1 2 | 31 | | 0.693885 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.044681 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.039299 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.044680 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.039298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.197571
Printed all double excitations greater than 0.031078
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7141 %
Double Excitation Contribution : 2.2859 %
||T1||/||T2|| : 6.5380
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | -0.690577 |
| 3 2 | 1 2 | 31 | | 0.690578 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.036508 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.036508 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.036508 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.036508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.197701
Printed all double excitations greater than 0.030239
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.4401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9509 %
Double Excitation Contribution : 2.0491 %
||T1||/||T2|| : 6.9139
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 52 | | 0.692052 |
| 3 2 | 2 2 | 32 | | -0.692048 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 32 31 | 3032 | -0.008865 |
| 3 2 1 1 | 1 2 4 4 | 31 32 | 3131 | 0.008865 |
| 3 2 1 1 | 2 2 5 4 | 42 32 | 3142 | -0.010220 |
| 3 2 1 1 | 2 2 4 5 | 32 42 | 4132 | 0.010219 |
| 1 2 3 1 | 15 2 1 4 | 73 32 | 3173 | 0.010177 |
| 1 2 3 1 | 16 2 1 4 | 74 32 | 3174 | 0.007205 |
| 1 2 3 1 | 17 2 1 4 | 75 32 | 3175 | -0.025967 |
| 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | 0.010658 |
| 1 2 3 1 | 2 2 2 4 | 81 32 | 3181 | -0.006943 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | 0.025967 |
| 1 2 3 1 | 19 2 2 4 | 98 32 | 3198 | -0.006943 |
| 1 2 3 1 | 15 2 1 5 | 73 42 | 4173 | -0.010801 |
| 1 2 3 1 | 16 2 1 5 | 74 42 | 4174 | -0.011710 |
| 1 2 3 1 | 17 2 1 5 | 75 42 | 4175 | 0.020581 |
| 1 2 3 1 | 18 2 1 5 | 76 42 | 4176 | -0.005784 |
| 1 2 3 1 | 3 2 2 5 | 82 42 | 4182 | 0.015368 |
| 1 2 3 1 | 18 2 2 5 | 97 42 | 4197 | -0.020581 |
| 1 2 3 1 | 20 2 2 5 | 99 42 | 4199 | -0.015368 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | -0.025966 |
| 3 1 1 2 | 2 5 5 1 | 42 55 | 5442 | 0.020582 |
| 3 1 1 2 | 2 6 4 1 | 32 56 | 5532 | 0.006943 |
| 3 1 1 2 | 2 7 5 1 | 42 57 | 5642 | 0.015368 |
| 3 1 1 2 | 2 10 4 2 | 32 81 | 8032 | -0.010177 |
| 3 1 1 2 | 2 10 5 2 | 42 81 | 8042 | 0.010800 |
| 3 1 1 2 | 2 11 4 2 | 32 82 | 8132 | -0.007205 |
| 3 1 1 2 | 2 11 5 2 | 42 82 | 8142 | 0.011711 |
| 3 1 1 2 | 2 12 4 2 | 32 83 | 8232 | -0.025967 |
| 3 1 1 2 | 2 12 5 2 | 42 83 | 8242 | 0.020582 |
| 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | -0.010658 |
| 3 1 1 2 | 2 13 5 2 | 42 84 | 8342 | 0.005784 |
| 3 1 1 2 | 2 18 4 2 | 32 89 | 8832 | -0.006943 |
| 3 1 1 2 | 2 19 5 2 | 42 90 | 8942 | 0.015368 |
| 1 1 3 2 | 16 5 1 1 | 74 55 | 5474 | 0.009747 |
| 1 1 3 2 | 20 5 1 1 | 78 55 | 5478 | -0.006058 |
| 1 1 3 2 | 21 5 1 1 | 79 55 | 5479 | 0.011875 |
| 1 1 3 2 | 4 5 2 1 | 83 55 | 5483 | -0.005856 |
| 1 1 3 2 | 20 5 2 1 | 99 55 | 5499 | 0.007362 |
| 1 1 3 2 | 18 7 2 1 | 97 57 | 5697 | -0.007362 |
| 1 1 3 2 | 17 11 1 2 | 75 82 | 8175 | 0.009748 |
| 1 1 3 2 | 18 11 2 2 | 97 82 | 8197 | -0.009748 |
| 1 1 3 2 | 16 12 1 2 | 74 83 | 8274 | 0.009747 |
| 1 1 3 2 | 20 12 1 2 | 78 83 | 8278 | -0.006058 |
| 1 1 3 2 | 21 12 1 2 | 79 83 | 8279 | 0.011875 |
| 1 1 3 2 | 3 12 2 2 | 82 83 | 8282 | -0.007362 |
| 1 1 3 2 | 4 12 2 2 | 83 83 | 8283 | -0.005856 |
| 1 1 3 2 | 17 15 1 2 | 75 86 | 8575 | -0.006058 |
| 1 1 3 2 | 18 15 2 2 | 97 86 | 8597 | 0.006058 |
| 1 1 3 2 | 17 16 1 2 | 75 87 | 8675 | 0.011875 |
| 1 1 3 2 | 18 16 2 2 | 97 87 | 8697 | -0.011875 |
| 1 1 3 2 | 17 19 1 2 | 75 90 | 8975 | 0.007362 |
| 1 1 3 2 | 17 20 1 2 | 75 91 | 9075 | -0.005856 |
| 1 1 3 2 | 18 20 2 2 | 97 91 | 9097 | 0.005856 |
| 4 1 1 1 | 1 11 5 2 | 17 32 | 11877 | 0.014307 |
| 4 1 1 1 | 2 14 1 4 | 2 77 | 14562 | -0.014307 |
| 4 1 1 1 | 3 14 1 4 | 3 77 | 14563 | 0.009518 |
| 4 1 1 1 | 4 15 4 4 | 16 78 | 14636 | 0.012493 |
| 4 1 1 1 | 1 17 5 4 | 17 80 | 14757 | 0.012689 |
| 4 1 1 1 | 2 1 2 5 | 6 85 | 15046 | 0.008861 |
| 4 1 1 1 | 1 1 3 5 | 9 85 | 15049 | -0.006595 |
| 4 1 1 1 | 1 6 5 5 | 17 90 | 15357 | -0.010476 |
| 3 1 2 1 | 7 20 2 2 | 37 41 | 12437 | 0.012565 |
| 3 1 2 1 | 7 4 1 3 | 27 46 | 12727 | 0.008846 |
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.007858 |
| 3 1 2 1 | 7 12 1 4 | 27 75 | 14467 | -0.010893 |
| 3 1 2 1 | 1 14 1 4 | 21 77 | 14581 | -0.006309 |
| 3 1 2 1 | 3 14 1 4 | 23 77 | 14583 | 0.012564 |
| 3 1 2 1 | 5 14 1 4 | 25 77 | 14585 | -0.007188 |
| 3 1 2 1 | 10 14 1 4 | 30 77 | 14590 | 0.008847 |
| 3 1 2 1 | 7 17 2 4 | 37 80 | 14777 | 0.018896 |
| 3 1 2 1 | 6 21 2 4 | 36 84 | 15016 | -0.006371 |
| 3 1 2 1 | 6 1 1 5 | 26 85 | 15066 | 0.009686 |
| 3 1 2 1 | 9 1 1 5 | 29 85 | 15069 | -0.007187 |
| 3 1 2 1 | 2 3 2 5 | 32 87 | 15192 | -0.012493 |
| 3 1 2 1 | 7 5 1 5 | 27 89 | 15307 | -0.007545 |
| 3 1 2 1 | 9 5 1 5 | 29 89 | 15309 | -0.005915 |
| 2 1 3 1 | 7 10 2 2 | 57 31 | 11857 | -0.014306 |
| 2 1 3 1 | 7 20 2 2 | 57 41 | 12457 | -0.012563 |
| 2 1 3 1 | 7 4 1 3 | 47 46 | 12747 | -0.008847 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.007858 |
| 2 1 3 1 | 10 13 2 4 | 60 76 | 14560 | 0.006153 |
| 2 1 3 1 | 1 14 2 4 | 51 77 | 14611 | 0.014081 |
| 2 1 3 1 | 3 14 2 4 | 53 77 | 14613 | 0.011545 |
| 2 1 3 1 | 6 14 2 4 | 56 77 | 14616 | -0.012493 |
| 2 1 3 1 | 7 14 2 4 | 57 77 | 14617 | -0.006884 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | 14726 | 0.008246 |
| 2 1 3 1 | 7 16 1 4 | 47 79 | 14727 | 0.009299 |
| 2 1 3 1 | 9 16 1 4 | 49 79 | 14729 | 0.010175 |
| 2 1 3 1 | 2 3 2 5 | 52 87 | 15212 | 0.012493 |
| 2 1 3 1 | 7 5 2 5 | 57 89 | 15337 | -0.006815 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.007860 |
| 4 2 1 2 | 3 9 2 2 | 7 124 | 17387 | 0.010894 |
| 4 2 1 2 | 4 10 5 2 | 20 125 | 17460 | -0.006154 |
| 3 2 2 2 | 2 10 1 2 | 22 125 | 17462 | -0.014307 |
| 3 2 2 2 | 3 10 1 2 | 23 125 | 17463 | -0.009518 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.007859 |
| 2 2 3 2 | 1 10 1 2 | 41 125 | 17481 | 0.006309 |
| 2 2 3 2 | 3 10 1 2 | 43 125 | 17483 | 0.012564 |
| 2 2 3 2 | 5 10 1 2 | 45 125 | 17485 | 0.007188 |
| 2 2 3 2 | 10 10 1 2 | 50 125 | 17490 | 0.008847 |
| 4 3 1 3 | 4 1 4 1 | 16 126 | 17516 | -0.012493 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | 17626 | -0.008245 |
| 4 3 1 3 | 3 3 2 1 | 7 128 | 17627 | -0.009299 |
| 4 3 1 3 | 1 3 3 1 | 9 128 | 17629 | -0.010175 |
| 4 3 1 3 | 4 1 3 2 | 12 136 | 18112 | 0.012493 |
| 4 3 1 3 | 1 3 5 2 | 17 138 | 18237 | 0.010476 |
| 3 3 2 3 | 1 1 2 1 | 31 126 | 17531 | -0.014081 |
| 3 3 2 3 | 3 1 2 1 | 33 126 | 17533 | -0.011545 |
| 3 3 2 3 | 6 1 2 1 | 36 126 | 17536 | 0.012493 |
| 3 3 2 3 | 7 1 2 1 | 37 126 | 17537 | 0.006884 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | 17657 | -0.018896 |
| 3 3 2 3 | 6 8 1 1 | 26 133 | 17946 | -0.009686 |
| 3 3 2 3 | 9 8 1 1 | 29 133 | 17949 | 0.007187 |
| 3 3 2 3 | 7 3 2 2 | 37 138 | 18257 | 0.006815 |
| 2 3 3 3 | 7 3 2 1 | 57 128 | 17677 | -0.012689 |
| 2 3 3 3 | 6 7 2 1 | 56 132 | 17916 | 0.006370 |
| 2 3 3 3 | 6 8 1 1 | 46 133 | 17966 | -0.008861 |
| 2 3 3 3 | 9 8 1 1 | 49 133 | 17969 | 0.006595 |
| 2 3 3 3 | 2 10 2 1 | 52 135 | 18092 | -0.012493 |
| 2 3 3 3 | 7 2 1 2 | 47 137 | 18207 | 0.007545 |
| 2 3 3 3 | 9 2 1 2 | 49 137 | 18209 | 0.005915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.197940
Printed all double excitations greater than 0.005726
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37460
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 51
Start vector guessed from diagonal
... selected element no. 52
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5982856459 16.2801805790
2 0.6223165329 16.9340942782
3 0.6443379098 17.5333264253
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.194018779392593
@@ 4 2 -459.169987892386928
@@ 4 3 -459.147966515506255
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3818 %
Double Excitation Contribution (+/-): 0.1524 % / 0.4658 %
||T1||/||T2|| : 12.6795
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.690352 |
| 3 2 | 1 2 | 31 | | 0.690355 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.016635 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.016635 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.199381
Printed all double excitations greater than 0.015725
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2801 %
Double Excitation Contribution (+/-): 0.1565 % / 0.5634 %
||T1||/||T2|| : 11.7433
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | -0.697515 |
| 3 2 | 1 2 | 31 | | 0.697518 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.021219 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.021220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.199279
Printed all double excitations greater than 0.016970
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5404 %
Double Excitation Contribution (+/-): 0.1033 % / 0.3563 %
||T1||/||T2|| : 14.7162
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 52 | | 0.688257 |
| 3 2 | 2 2 | 32 | | 0.688233 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 32 31 | (-) 3032 | -0.004475 |
| 3 2 1 1 | 1 2 4 4 | 31 32 | (-) 3131 | 0.004475 |
| 3 2 1 1 | 2 2 5 4 | 42 32 | (-) 3142 | -0.005087 |
| 3 2 1 1 | 5 2 5 4 | 45 32 | (-) 3145 | 0.002755 |
| 3 2 1 1 | 2 2 4 5 | 32 42 | (-) 4132 | 0.005087 |
| 3 2 1 1 | 2 5 4 5 | 32 45 | (-) 4432 | -0.002755 |
| 1 2 3 1 | 15 2 1 4 | 73 32 | (-) 3173 | 0.005069 |
| 1 2 3 1 | 16 2 1 4 | 74 32 | (-) 3174 | 0.002813 |
| 1 2 3 1 | 17 2 1 4 | 75 32 | (-) 3175 | -0.006303 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | (+) 3197 | -0.004310 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | 0.011899 |
| 1 2 3 1 | 19 2 2 4 | 98 32 | (-) 3198 | -0.003286 |
| 1 2 3 1 | 16 2 1 5 | 74 42 | (-) 4174 | 0.003126 |
| 1 2 3 1 | 17 2 1 5 | 75 42 | (-) 4175 | 0.004607 |
| 1 2 3 1 | 21 2 1 5 | 79 42 | (-) 4179 | 0.003866 |
| 1 2 3 1 | 3 2 2 5 | 82 42 | (-) 4182 | -0.003500 |
| 1 2 3 1 | 18 2 2 5 | 97 42 | (+) 4197 | 0.003837 |
| 1 2 3 1 | 18 2 2 5 | 97 42 | (-) 4197 | -0.008511 |
| 1 2 3 1 | 20 2 2 5 | 99 42 | (-) 4199 | -0.006826 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | (+) 5432 | -0.004310 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | -0.011899 |
| 3 1 1 2 | 2 5 5 1 | 42 55 | (+) 5442 | 0.003837 |
| 3 1 1 2 | 2 5 5 1 | 42 55 | (-) 5442 | 0.008511 |
| 3 1 1 2 | 2 6 4 1 | 32 56 | (-) 5532 | 0.003286 |
| 3 1 1 2 | 2 7 5 1 | 42 57 | (-) 5642 | 0.006826 |
| 3 1 1 2 | 2 10 4 2 | 32 81 | (-) 8032 | -0.005069 |
| 3 1 1 2 | 2 11 4 2 | 32 82 | (-) 8132 | -0.002813 |
| 3 1 1 2 | 2 11 5 2 | 42 82 | (-) 8142 | -0.003126 |
| 3 1 1 2 | 2 12 4 2 | 32 83 | (-) 8232 | -0.006303 |
| 3 1 1 2 | 2 12 5 2 | 42 83 | (-) 8242 | 0.004607 |
| 3 1 1 2 | 2 16 5 2 | 42 87 | (-) 8642 | -0.003867 |
| 3 1 1 2 | 2 19 5 2 | 42 90 | (-) 8942 | -0.003500 |
| 1 1 3 2 | 16 5 1 1 | 74 55 | (-) 5474 | -0.002975 |
| 1 1 3 2 | 21 5 1 1 | 79 55 | (-) 5479 | -0.002934 |
| 1 1 3 2 | 3 5 2 1 | 82 55 | (-) 5482 | 0.004767 |
| 1 1 3 2 | 20 5 2 1 | 99 55 | (-) 5499 | 0.003516 |
| 1 1 3 2 | 17 7 1 1 | 75 57 | (-) 5675 | 0.004645 |
| 1 1 3 2 | 18 7 2 1 | 97 57 | (-) 5697 | -0.003515 |
| 1 1 3 2 | 17 9 1 2 | 75 80 | (-) 7975 | -0.003037 |
| 1 1 3 2 | 17 11 1 2 | 75 82 | (-) 8175 | -0.005162 |
| 1 1 3 2 | 18 11 2 2 | 97 82 | (-) 8197 | 0.002974 |
| 1 1 3 2 | 14 12 1 2 | 72 83 | (+) 8272 | -0.004143 |
| 1 1 3 2 | 14 12 1 2 | 72 83 | (-) 8272 | -0.003036 |
| 1 1 3 2 | 15 12 1 2 | 73 83 | (+) 8273 | -0.003029 |
| 1 1 3 2 | 16 12 1 2 | 74 83 | (+) 8274 | -0.006265 |
| 1 1 3 2 | 16 12 1 2 | 74 83 | (-) 8274 | -0.005163 |
| 1 1 3 2 | 20 12 1 2 | 78 83 | (-) 8278 | 0.003010 |
| 1 1 3 2 | 21 12 1 2 | 79 83 | (-) 8279 | -0.005711 |
| 1 1 3 2 | 3 12 2 2 | 82 83 | (-) 8282 | 0.003637 |
| 1 1 3 2 | 4 12 2 2 | 83 83 | (-) 8283 | 0.002955 |
| 1 1 3 2 | 20 12 2 2 | 99 83 | (-) 8299 | 0.004646 |
| 1 1 3 2 | 17 15 1 2 | 75 86 | (-) 8575 | 0.003011 |
| 1 1 3 2 | 17 16 1 2 | 75 87 | (+) 8675 | 0.005607 |
| 1 1 3 2 | 17 16 1 2 | 75 87 | (-) 8675 | -0.005711 |
| 1 1 3 2 | 18 16 2 2 | 97 87 | (-) 8697 | 0.002934 |
| 1 1 3 2 | 15 19 1 2 | 73 90 | (+) 8973 | -0.003922 |
| 1 1 3 2 | 16 19 1 2 | 74 90 | (+) 8974 | -0.003436 |
| 1 1 3 2 | 17 19 1 2 | 75 90 | (-) 8975 | -0.003637 |
| 1 1 3 2 | 18 19 1 2 | 76 90 | (+) 8976 | -0.003503 |
| 1 1 3 2 | 18 19 2 2 | 97 90 | (-) 8997 | 0.004767 |
| 1 1 3 2 | 17 20 1 2 | 75 91 | (-) 9075 | 0.002955 |
| 4 1 1 1 | 2 14 1 4 | 2 77 | (+) 14562 | -0.005479 |
| 4 1 1 1 | 2 14 1 4 | 2 77 | (-) 14562 | -0.007016 |
| 4 1 1 1 | 3 14 1 4 | 3 77 | (-) 14563 | 0.004653 |
| 4 1 1 1 | 1 15 4 4 | 13 78 | (+) 14633 | 0.005220 |
| 4 1 1 1 | 4 15 4 4 | 16 78 | (-) 14636 | 0.006156 |
| 4 1 1 1 | 1 15 5 4 | 17 78 | (+) 14637 | -0.002837 |
| 4 1 1 1 | 1 17 5 4 | 17 80 | (-) 14757 | 0.005776 |
| 4 1 1 1 | 2 1 2 5 | 6 85 | (-) 15046 | 0.003624 |
| 4 1 1 1 | 1 6 5 5 | 17 90 | (-) 15357 | -0.004101 |
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.004154 |
| 3 1 2 1 | 7 12 1 4 | 27 75 | (-) 14467 | -0.003399 |
| 3 1 2 1 | 1 14 1 4 | 21 77 | (-) 14581 | -0.003065 |
| 3 1 2 1 | 2 14 1 4 | 22 77 | (+) 14582 | -0.005293 |
| 3 1 2 1 | 3 14 1 4 | 23 77 | (+) 14583 | 0.003569 |
| 3 1 2 1 | 3 14 1 4 | 23 77 | (-) 14583 | 0.006137 |
| 3 1 2 1 | 5 14 1 4 | 25 77 | (-) 14585 | -0.003602 |
| 3 1 2 1 | 10 14 1 4 | 30 77 | (+) 14590 | 0.003055 |
| 3 1 2 1 | 10 14 1 4 | 30 77 | (-) 14590 | 0.004359 |
| 3 1 2 1 | 7 17 2 4 | 37 80 | (-) 14777 | 0.007531 |
| 3 1 2 1 | 6 21 2 4 | 36 84 | (-) 15016 | -0.002994 |
| 3 1 2 1 | 7 21 2 4 | 37 84 | (-) 15017 | 0.002772 |
| 3 1 2 1 | 6 1 1 5 | 26 85 | (-) 15066 | 0.004814 |
| 3 1 2 1 | 9 1 1 5 | 29 85 | (-) 15069 | -0.003556 |
| 3 1 2 1 | 7 5 1 5 | 27 89 | (-) 15307 | -0.003688 |
| 3 1 2 1 | 9 5 1 5 | 29 89 | (-) 15309 | -0.002852 |
| 2 1 3 1 | 6 11 2 4 | 56 74 | (-) 14436 | -0.003083 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | (-) 14486 | 0.003976 |
| 2 1 3 1 | 7 12 1 4 | 47 75 | (+) 14487 | 0.004650 |
| 2 1 3 1 | 7 12 1 4 | 47 75 | (-) 14487 | -0.004700 |
| 2 1 3 1 | 10 12 1 4 | 50 75 | (+) 14490 | 0.003005 |
| 2 1 3 1 | 10 13 2 4 | 60 76 | (-) 14560 | 0.002961 |
| 2 1 3 1 | 1 14 2 4 | 51 77 | (-) 14611 | 0.008027 |
| 2 1 3 1 | 3 14 2 4 | 53 77 | (-) 14613 | 0.003886 |
| 2 1 3 1 | 6 14 2 4 | 56 77 | (-) 14616 | -0.004158 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | (+) 14726 | -0.003439 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | (-) 14726 | 0.003920 |
| 2 1 3 1 | 7 16 1 4 | 47 79 | (+) 14727 | -0.003445 |
| 2 1 3 1 | 7 16 1 4 | 47 79 | (-) 14727 | 0.004391 |
| 2 1 3 1 | 9 16 1 4 | 49 79 | (+) 14729 | -0.003108 |
| 2 1 3 1 | 9 16 1 4 | 49 79 | (-) 14729 | 0.004869 |
| 2 1 3 1 | 7 5 2 5 | 57 89 | (-) 15337 | -0.003076 |
| 4 2 1 2 | 4 8 4 2 | 16 123 | (-) 17336 | -0.003081 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.004154 |
| 4 2 1 2 | 3 9 2 2 | 7 124 | (-) 17387 | -0.003399 |
| 4 2 1 2 | 4 10 5 2 | 20 125 | (-) 17460 | 0.002961 |
| 3 2 2 2 | 2 10 1 2 | 22 125 | (+) 17462 | 0.005479 |
| 3 2 2 2 | 2 10 1 2 | 22 125 | (-) 17462 | 0.007016 |
| 3 2 2 2 | 3 10 1 2 | 23 125 | (-) 17463 | 0.004653 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | (-) 17366 | 0.003976 |
| 2 2 3 2 | 7 8 1 2 | 47 123 | (-) 17367 | -0.004700 |
| 2 2 3 2 | 1 10 1 2 | 41 125 | (-) 17481 | -0.003065 |
| 2 2 3 2 | 2 10 1 2 | 42 125 | (+) 17482 | -0.005292 |
| 2 2 3 2 | 3 10 1 2 | 43 125 | (+) 17483 | -0.003570 |
| 2 2 3 2 | 3 10 1 2 | 43 125 | (-) 17483 | -0.006137 |
| 2 2 3 2 | 5 10 1 2 | 45 125 | (-) 17485 | -0.003602 |
| 2 2 3 2 | 10 10 1 2 | 50 125 | (+) 17490 | -0.003055 |
| 2 2 3 2 | 10 10 1 2 | 50 125 | (-) 17490 | -0.004359 |
| 4 3 1 3 | 3 1 3 1 | 11 126 | (+) 17511 | -0.004650 |
| 4 3 1 3 | 4 1 4 1 | 16 126 | (-) 17516 | 0.006156 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | (+) 17626 | -0.003439 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | (-) 17626 | 0.003920 |
| 4 3 1 3 | 3 3 2 1 | 7 128 | (+) 17627 | -0.003445 |
| 4 3 1 3 | 3 3 2 1 | 7 128 | (-) 17627 | 0.004391 |
| 4 3 1 3 | 1 3 3 1 | 9 128 | (+) 17629 | -0.003108 |
| 4 3 1 3 | 1 3 3 1 | 9 128 | (-) 17629 | 0.004869 |
| 4 3 1 3 | 1 3 5 2 | 17 138 | (+) 18237 | 0.002837 |
| 4 3 1 3 | 1 3 5 2 | 17 138 | (-) 18237 | -0.004101 |
| 3 3 2 3 | 1 1 2 1 | 31 126 | (-) 17531 | 0.008027 |
| 3 3 2 3 | 3 1 2 1 | 33 126 | (-) 17533 | 0.003886 |
| 3 3 2 3 | 6 1 2 1 | 36 126 | (-) 17536 | -0.004159 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | (+) 17657 | -0.005221 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | (-) 17657 | 0.007531 |
| 3 3 2 3 | 6 8 1 1 | 26 133 | (+) 17946 | -0.003005 |
| 3 3 2 3 | 6 8 1 1 | 26 133 | (-) 17946 | 0.004814 |
| 3 3 2 3 | 9 8 1 1 | 29 133 | (-) 17949 | -0.003556 |
| 3 3 2 3 | 7 3 2 2 | 37 138 | (-) 18257 | -0.003076 |
| 2 3 3 3 | 7 3 2 1 | 57 128 | (-) 17677 | 0.005776 |
| 2 3 3 3 | 6 7 2 1 | 56 132 | (-) 17916 | -0.002994 |
| 2 3 3 3 | 7 7 2 1 | 57 132 | (-) 17917 | 0.002772 |
| 2 3 3 3 | 6 8 1 1 | 46 133 | (-) 17966 | 0.003624 |
| 2 3 3 3 | 7 2 1 2 | 47 137 | (-) 18207 | -0.003688 |
| 2 3 3 3 | 9 2 1 2 | 49 137 | (-) 18209 | -0.002852 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.199540
Printed all double excitations greater than 0.002712
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 145
Number of t2 amplitudes : 22515
Total number of amplitudes in ccsd : 22660
Iter. 1: Coupled cluster RSTAR energy : -459.7923044253319631
Iter. 1: Coupled cluster CCSD energy : -459.8058206782471302
Iter. 2: Coupled cluster CCSD energy : -459.8097233939776629
Iter. 3: Coupled cluster CCSD energy : -459.8096312192633377
Iter. 4: Coupled cluster CCSD energy : -459.8096253680744780
Iter. 5: Coupled cluster CCSD energy : -459.8096268199940937
Iter. 6: Coupled cluster CCSD energy : -459.8096267754699511
Iter. 7: Coupled cluster CCSD energy : -459.8096270129953496
Iter. 8: Coupled cluster CCSD energy : -459.8096269946424286
Iter. 9: Coupled cluster CCSD energy : -459.8096269934301290
CCSD energy converged to within 0.10D-07 is -459.809626993430
Final 2-norm of the CC vector function: 2.42220052D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -459.5437868628
Total RSTAR energy: -459.7923044253
Total CCSD energy: -459.8096269934
+--------------------------------------------+
! 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: 22660
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 0.5787226460 15.7478442717
2 0.6129822868 16.6800965203
3 0.6558228128 17.8458465330
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.230904347416413
@@ 1 2 -459.196644706620361
@@ 1 3 -459.153804180620682
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2361 %
Double Excitation Contribution : 5.7639 %
||T1||/||T2|| : 4.0434
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.959686 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.075739 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | -0.061819 |
| 2 1 2 1 | 2 1 2 5 | 117 85 | 6871 | -0.061673 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | -0.061819 |
| 3 1 3 1 | 2 1 2 5 | 137 85 | 9401 | -0.061673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.194151
Printed all double excitations greater than 0.048016
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6801 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9458 %
Double Excitation Contribution : 3.0542 %
||T1||/||T2|| : 5.6340
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 116 | | -0.691721 |
| 3 3 | 1 2 | 136 | | 0.691721 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | 0.052442 |
| 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | -0.052442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.196922
Printed all double excitations greater than 0.034952
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8458 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4018 %
Double Excitation Contribution : 4.5982 %
||T1||/||T2|| : 4.5550
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 86 | | 0.689627 |
| 2 2 | 1 2 | 116 | | 0.430987 |
| 2 2 | 2 2 | 117 | | -0.206260 |
| 3 3 | 1 2 | 136 | | 0.430987 |
| 3 3 | 2 2 | 137 | | -0.206260 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 5 5 | 87 86 | 3827 | -0.046348 |
| 3 2 3 2 | 1 1 2 2 | 136 116 | 9296 | -0.044970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.195348
Printed all double excitations greater than 0.042887
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 45175
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 0.5574253892 15.1683164346
2 0.5770723025 15.7029361395
3 0.5952130423 16.1965707814
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.252201604205254
@@ 1 2 -459.232554690956192
@@ 1 3 -459.214413951107701
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1083 %
Double Excitation Contribution (+/-): 0.2288 % / 0.6629 %
||T1||/||T2|| : 10.5424
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.642582 |
| 2 2 | 1 2 | 116 | | 0.499611 |
| 3 3 | 1 2 | 136 | | 0.499611 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | -0.021481 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.019621 |
| 2 1 2 1 | 2 1 2 5 | 117 85 | (-) 6871 | -0.021089 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.019621 |
| 3 1 3 1 | 2 1 2 5 | 137 85 | (-) 9401 | -0.021089 |
| 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.021624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.199106
Printed all double excitations greater than 0.018886
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7308 %
Double Excitation Contribution (+/-): 0.2415 % / 1.0276 %
||T1||/||T2|| : 8.8200
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.683089 |
| 1 1 | 2 5 | 86 | | 0.218565 |
| 2 2 | 1 2 | 116 | | -0.379079 |
| 2 2 | 2 2 | 117 | | 0.273165 |
| 3 3 | 1 2 | 136 | | -0.379079 |
| 3 3 | 2 2 | 137 | | 0.273165 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | -0.023545 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.024344 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.024344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.198727
Printed all double excitations greater than 0.022531
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1507 %
Double Excitation Contribution (+/-): 0.1457 % / 0.7036 %
||T1||/||T2|| : 10.8047
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 116 | | -0.688892 |
| 3 3 | 1 2 | 136 | | 0.688892 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 136 116 | (-) 9296 | 0.037151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.199149
Printed all double excitations greater than 0.018432
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20600
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 0.3929192955 10.6918779140
2 0.4954182306 13.4810158165
3 0.5995608692 16.3148811701
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.416707697905565
@@ 2 2 -459.314208762867622
@@ 2 3 -459.210066124191087
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4744 %
Double Excitation Contribution : 3.5256 %
||T1||/||T2|| : 5.2311
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.972608 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | -0.084523 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | -0.059867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.196443
Printed all double excitations greater than 0.037553
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4810 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6610 %
Double Excitation Contribution : 3.3390 %
||T1||/||T2|| : 5.3804
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | 0.924212 |
| 1 2 | 3 2 | 74 | | 0.246096 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 6 1 3 1 | 26 106 | 10526 | 0.051324 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.056056 |
| 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | -0.037252 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.196633
Printed all double excitations greater than 0.036546
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0179 %
Double Excitation Contribution : 3.9821 %
||T1||/||T2|| : 4.9105
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | -0.275835 |
| 1 2 | 3 2 | 74 | | 0.922094 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | -0.074825 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | -0.044792 |
| 1 2 2 2 | 21 2 1 1 | 71 107 | 10671 | 0.040126 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.195977
Printed all double excitations greater than 0.039910
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41100
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 0.3824705704 10.4075536410
2 0.4533276456 12.3356727370
3 0.5828227235 15.8594130555
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.427156422998564
@@ 2 2 -459.356299347845550
@@ 2 3 -459.226804269928721
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4076 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9991 %
Double Excitation Contribution (+/-): 0.2161 % / 0.7848 %
||T1||/||T2|| : 9.9454
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.977328 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.034706 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (+) 10431 | -0.021919 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | 0.030559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.198997
Printed all double excitations greater than 0.020009
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2654 %
Double Excitation Contribution (+/-): 0.1238 % / 0.6108 %
||T1||/||T2|| : 11.6243
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | 0.889537 |
| 1 2 | 3 2 | 74 | | 0.356469 |
| 1 2 | 5 2 | 76 | | 0.208946 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.023769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.199264
Printed all double excitations greater than 0.017142
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9737 %
Double Excitation Contribution (+/-): 0.1899 % / 0.8364 %
||T1||/||T2|| : 9.8201
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | -0.391856 |
| 1 2 | 3 2 | 74 | | 0.893222 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | 0.024338 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | 0.022846 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | -0.020363 |
| 1 2 2 2 | 21 2 1 1 | 71 107 | (-) 10671 | -0.023045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.198971
Printed all double excitations greater than 0.020262
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20600
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 0.3929192955 10.6918779140
2 0.4954182306 13.4810158165
3 0.5995608692 16.3148811701
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.416707697905565
@@ 3 2 -459.314208762867622
@@ 3 3 -459.210066124191087
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4744 %
Double Excitation Contribution : 3.5256 %
||T1||/||T2|| : 5.2311
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.972608 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | -0.059867 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | -0.084523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.196443
Printed all double excitations greater than 0.037553
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4810 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6610 %
Double Excitation Contribution : 3.3390 %
||T1||/||T2|| : 5.3804
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | 0.924212 |
| 1 3 | 3 2 | 82 | | 0.246096 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | -0.037252 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.056056 |
| 1 2 3 2 | 7 2 2 2 | 86 117 | 11686 | 0.051324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.196633
Printed all double excitations greater than 0.036546
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0179 %
Double Excitation Contribution : 3.9821 %
||T1||/||T2|| : 4.9105
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | -0.275835 |
| 1 3 | 3 2 | 82 | | 0.922094 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 4 4 2 | 31 119 | 11831 | 0.040126 |
| 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | -0.044792 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | -0.074825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.195977
Printed all double excitations greater than 0.039910
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41100
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 0.3824705704 10.4075536410
2 0.4533276456 12.3356727370
3 0.5828227235 15.8594130555
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.427156422998564
@@ 3 2 -459.356299347845550
@@ 3 3 -459.226804269928721
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4076 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9991 %
Double Excitation Contribution (+/-): 0.2161 % / 0.7848 %
||T1||/||T2|| : 9.9454
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.977328 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | 0.030559 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.034706 |
| 3 1 2 2 | 2 14 2 2 | 32 85 | (+) 19572 | 0.021919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.198997
Printed all double excitations greater than 0.020009
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2654 %
Double Excitation Contribution (+/-): 0.1238 % / 0.6108 %
||T1||/||T2|| : 11.6243
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | 0.889537 |
| 1 3 | 3 2 | 82 | | 0.356469 |
| 1 3 | 5 2 | 84 | | 0.208946 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.023769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.199264
Printed all double excitations greater than 0.017142
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9737 %
Double Excitation Contribution (+/-): 0.1899 % / 0.8364 %
||T1||/||T2|| : 9.8201
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | -0.391856 |
| 1 3 | 3 2 | 82 | | 0.893222 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | -0.020363 |
| 3 2 1 2 | 1 4 4 2 | 31 119 | (-) 11831 | -0.023045 |
| 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | 0.022846 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | 0.024338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.198971
Printed all double excitations greater than 0.020262
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18760
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 0.6129820390 16.6800897779
2 0.6153948367 16.7457453419
3 0.6701886943 18.2367620537
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.196644954398664
@@ 4 2 -459.194232156744420
@@ 4 3 -459.139438299132109
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6801 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2924 %
Double Excitation Contribution : 3.7076 %
||T1||/||T2|| : 5.0962
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.689388 |
| 3 2 | 1 2 | 31 | | 0.689388 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.057221 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.047304 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.057221 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.047304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.196257
Printed all double excitations greater than 0.038510
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4831 %
Double Excitation Contribution : 3.5169 %
||T1||/||T2|| : 5.2378
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | -0.685617 |
| 3 2 | 1 2 | 31 | | 0.685617 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.044268 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.044268 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.044268 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.044268 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.196452
Printed all double excitations greater than 0.037507
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2368 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5558 %
Double Excitation Contribution : 3.4442 %
||T1||/||T2|| : 5.2948
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 52 | | 0.686678 |
| 3 2 | 2 2 | 32 | | -0.686678 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 32 31 | 3032 | -0.009595 |
| 3 2 1 1 | 1 2 4 4 | 31 32 | 3131 | 0.009595 |
| 3 2 1 1 | 2 2 5 4 | 42 32 | 3142 | -0.009410 |
| 3 2 1 1 | 2 2 4 5 | 32 42 | 4132 | 0.009410 |
| 1 2 3 1 | 15 2 1 4 | 73 32 | 3173 | 0.012745 |
| 1 2 3 1 | 16 2 1 4 | 74 32 | 3174 | 0.009281 |
| 1 2 3 1 | 17 2 1 4 | 75 32 | 3175 | -0.032420 |
| 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | 0.014316 |
| 1 2 3 1 | 2 2 2 4 | 81 32 | 3181 | -0.009444 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | 0.032420 |
| 1 2 3 1 | 19 2 2 4 | 98 32 | 3198 | -0.009444 |
| 1 2 3 1 | 15 2 1 5 | 73 42 | 4173 | -0.015445 |
| 1 2 3 1 | 16 2 1 5 | 74 42 | 4174 | -0.015078 |
| 1 2 3 1 | 17 2 1 5 | 75 42 | 4175 | 0.028355 |
| 1 2 3 1 | 18 2 1 5 | 76 42 | 4176 | -0.008999 |
| 1 2 3 1 | 19 2 1 5 | 77 42 | 4177 | -0.007435 |
| 1 2 3 1 | 3 2 2 5 | 82 42 | 4182 | 0.018910 |
| 1 2 3 1 | 18 2 2 5 | 97 42 | 4197 | -0.028355 |
| 1 2 3 1 | 20 2 2 5 | 99 42 | 4199 | -0.018910 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | -0.032420 |
| 3 1 1 2 | 2 5 5 1 | 42 55 | 5442 | 0.028355 |
| 3 1 1 2 | 2 6 4 1 | 32 56 | 5532 | 0.009444 |
| 3 1 1 2 | 2 7 5 1 | 42 57 | 5642 | 0.018910 |
| 3 1 1 2 | 2 10 4 2 | 32 81 | 8032 | -0.012745 |
| 3 1 1 2 | 2 10 5 2 | 42 81 | 8042 | 0.015445 |
| 3 1 1 2 | 2 11 4 2 | 32 82 | 8132 | -0.009281 |
| 3 1 1 2 | 2 11 5 2 | 42 82 | 8142 | 0.015078 |
| 3 1 1 2 | 2 12 4 2 | 32 83 | 8232 | -0.032420 |
| 3 1 1 2 | 2 12 5 2 | 42 83 | 8242 | 0.028355 |
| 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | -0.014316 |
| 3 1 1 2 | 2 13 5 2 | 42 84 | 8342 | 0.008999 |
| 3 1 1 2 | 2 14 5 2 | 42 85 | 8442 | 0.007435 |
| 3 1 1 2 | 2 18 4 2 | 32 89 | 8832 | -0.009444 |
| 3 1 1 2 | 2 19 5 2 | 42 90 | 8942 | 0.018910 |
| 1 1 3 2 | 14 5 1 1 | 72 55 | 5472 | 0.008018 |
| 1 1 3 2 | 16 5 1 1 | 74 55 | 5474 | 0.014748 |
| 1 1 3 2 | 20 5 1 1 | 78 55 | 5478 | -0.008057 |
| 1 1 3 2 | 21 5 1 1 | 79 55 | 5479 | 0.014283 |
| 1 1 3 2 | 17 9 1 2 | 75 80 | 7975 | 0.008018 |
| 1 1 3 2 | 18 9 2 2 | 97 80 | 7997 | -0.008018 |
| 1 1 3 2 | 17 11 1 2 | 75 82 | 8175 | 0.014748 |
| 1 1 3 2 | 18 11 2 2 | 97 82 | 8197 | -0.014748 |
| 1 1 3 2 | 14 12 1 2 | 72 83 | 8272 | 0.008018 |
| 1 1 3 2 | 16 12 1 2 | 74 83 | 8274 | 0.014748 |
| 1 1 3 2 | 20 12 1 2 | 78 83 | 8278 | -0.008057 |
| 1 1 3 2 | 21 12 1 2 | 79 83 | 8279 | 0.014283 |
| 1 1 3 2 | 17 15 1 2 | 75 86 | 8575 | -0.008057 |
| 1 1 3 2 | 18 15 2 2 | 97 86 | 8597 | 0.008057 |
| 1 1 3 2 | 17 16 1 2 | 75 87 | 8675 | 0.014283 |
| 1 1 3 2 | 18 16 2 2 | 97 87 | 8697 | -0.014283 |
| 4 1 1 1 | 1 11 5 2 | 17 32 | 11877 | 0.021662 |
| 4 1 1 1 | 2 14 1 4 | 2 77 | 14562 | -0.021662 |
| 4 1 1 1 | 3 14 1 4 | 3 77 | 14563 | 0.013323 |
| 4 1 1 1 | 4 14 2 4 | 8 77 | 14568 | -0.007484 |
| 4 1 1 1 | 1 15 4 4 | 13 78 | 14633 | 0.007678 |
| 4 1 1 1 | 4 15 4 4 | 16 78 | 14636 | 0.018026 |
| 4 1 1 1 | 1 17 5 4 | 17 80 | 14757 | 0.012451 |
| 4 1 1 1 | 2 1 2 5 | 6 85 | 15046 | 0.008609 |
| 4 1 1 1 | 1 6 5 5 | 17 90 | 15357 | -0.011742 |
| 3 1 2 1 | 2 13 1 2 | 22 34 | 12002 | 0.007484 |
| 3 1 2 1 | 7 20 2 2 | 37 41 | 12437 | 0.021692 |
| 3 1 2 1 | 7 4 1 3 | 27 46 | 12727 | 0.011842 |
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.008986 |
| 3 1 2 1 | 7 12 1 4 | 27 75 | 14467 | -0.017142 |
| 3 1 2 1 | 1 14 1 4 | 21 77 | 14581 | -0.011381 |
| 3 1 2 1 | 3 14 1 4 | 23 77 | 14583 | 0.021692 |
| 3 1 2 1 | 5 14 1 4 | 25 77 | 14585 | -0.010509 |
| 3 1 2 1 | 10 14 1 4 | 30 77 | 14590 | 0.011842 |
| 3 1 2 1 | 7 17 2 4 | 37 80 | 14777 | 0.021823 |
| 3 1 2 1 | 6 1 1 5 | 26 85 | 15066 | 0.010488 |
| 3 1 2 1 | 9 1 1 5 | 29 85 | 15069 | -0.007638 |
| 3 1 2 1 | 2 3 2 5 | 32 87 | 15192 | -0.018026 |
| 3 1 2 1 | 7 5 1 5 | 27 89 | 15307 | -0.008180 |
| 2 1 3 1 | 7 10 2 2 | 57 31 | 11857 | -0.021662 |
| 2 1 3 1 | 2 13 1 2 | 42 34 | 12022 | -0.007484 |
| 2 1 3 1 | 7 20 2 2 | 57 41 | 12457 | -0.021692 |
| 2 1 3 1 | 7 4 1 3 | 47 46 | 12747 | -0.011842 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.008986 |
| 2 1 3 1 | 10 13 2 4 | 60 76 | 14560 | 0.010083 |
| 2 1 3 1 | 1 14 2 4 | 51 77 | 14611 | 0.022002 |
| 2 1 3 1 | 3 14 2 4 | 53 77 | 14613 | 0.017050 |
| 2 1 3 1 | 6 14 2 4 | 56 77 | 14616 | -0.018026 |
| 2 1 3 1 | 7 14 2 4 | 57 77 | 14617 | -0.010214 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | 14726 | 0.009390 |
| 2 1 3 1 | 7 16 1 4 | 47 79 | 14727 | 0.009800 |
| 2 1 3 1 | 9 16 1 4 | 49 79 | 14729 | 0.011538 |
| 2 1 3 1 | 2 3 2 5 | 52 87 | 15212 | 0.018026 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.008986 |
| 4 2 1 2 | 3 9 2 2 | 7 124 | 17387 | 0.017142 |
| 4 2 1 2 | 4 10 5 2 | 20 125 | 17460 | -0.010083 |
| 3 2 2 2 | 2 10 1 2 | 22 125 | 17462 | -0.021662 |
| 3 2 2 2 | 3 10 1 2 | 23 125 | 17463 | -0.013323 |
| 3 2 2 2 | 8 10 1 2 | 28 125 | 17468 | -0.007484 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.008986 |
| 2 2 3 2 | 1 10 1 2 | 41 125 | 17481 | 0.011381 |
| 2 2 3 2 | 3 10 1 2 | 43 125 | 17483 | 0.021692 |
| 2 2 3 2 | 5 10 1 2 | 45 125 | 17485 | 0.010509 |
| 2 2 3 2 | 10 10 1 2 | 50 125 | 17490 | 0.011842 |
| 4 3 1 3 | 1 1 4 1 | 13 126 | 17513 | -0.007678 |
| 4 3 1 3 | 4 1 4 1 | 16 126 | 17516 | -0.018026 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | 17626 | -0.009390 |
| 4 3 1 3 | 3 3 2 1 | 7 128 | 17627 | -0.009800 |
| 4 3 1 3 | 1 3 3 1 | 9 128 | 17629 | -0.011538 |
| 4 3 1 3 | 4 1 3 2 | 12 136 | 18112 | 0.018026 |
| 4 3 1 3 | 1 3 5 2 | 17 138 | 18237 | 0.011742 |
| 3 3 2 3 | 1 1 2 1 | 31 126 | 17531 | -0.022002 |
| 3 3 2 3 | 3 1 2 1 | 33 126 | 17533 | -0.017050 |
| 3 3 2 3 | 6 1 2 1 | 36 126 | 17536 | 0.018026 |
| 3 3 2 3 | 7 1 2 1 | 37 126 | 17537 | 0.010214 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | 17657 | -0.021823 |
| 3 3 2 3 | 6 8 1 1 | 26 133 | 17946 | -0.010488 |
| 3 3 2 3 | 9 8 1 1 | 29 133 | 17949 | 0.007638 |
| 2 3 3 3 | 7 3 2 1 | 57 128 | 17677 | -0.012451 |
| 2 3 3 3 | 6 8 1 1 | 46 133 | 17966 | -0.008609 |
| 2 3 3 3 | 2 10 2 1 | 52 135 | 18092 | -0.018026 |
| 2 3 3 3 | 7 2 1 2 | 47 137 | 18207 | 0.008180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.196526
Printed all double excitations greater than 0.007423
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37460
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 0.5952133159 16.1965782267
2 0.6166498134 16.7798949945
3 0.6401536324 17.4194664440
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.214413677499181
@@ 4 2 -459.192977180065327
@@ 4 3 -459.169473361054372
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1507 %
Double Excitation Contribution (+/-): 0.1457 % / 0.7036 %
||T1||/||T2|| : 10.8049
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.688888 |
| 3 2 | 1 2 | 31 | | 0.688888 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.020377 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.020377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.199149
Printed all double excitations greater than 0.018431
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9332 %
Double Excitation Contribution (+/-): 0.1579 % / 0.9089 %
||T1||/||T2|| : 9.6301
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | -0.696774 |
| 3 2 | 1 2 | 31 | | 0.696774 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.027001 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.027001 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.198930
Printed all double excitations greater than 0.020657
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2970 %
Double Excitation Contribution (+/-): 0.1073 % / 0.5956 %
||T1||/||T2|| : 11.8850
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 52 | | 0.687316 |
| 3 2 | 2 2 | 32 | | 0.687317 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 32 31 | (-) 3032 | -0.004910 |
| 3 2 1 1 | 1 2 4 4 | 31 32 | (-) 3131 | 0.004910 |
| 3 2 1 1 | 2 2 5 4 | 42 32 | (-) 3142 | -0.005396 |
| 3 2 1 1 | 5 2 5 4 | 45 32 | (-) 3145 | 0.003423 |
| 3 2 1 1 | 2 2 4 5 | 32 42 | (-) 4132 | 0.005396 |
| 3 2 1 1 | 2 5 4 5 | 32 45 | (-) 4432 | -0.003423 |
| 1 2 3 1 | 15 2 1 4 | 73 32 | (-) 3173 | 0.006567 |
| 1 2 3 1 | 17 2 1 4 | 75 32 | (-) 3175 | -0.006831 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | (+) 3197 | -0.004141 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | 0.016115 |
| 1 2 3 1 | 19 2 2 4 | 98 32 | (-) 3198 | -0.004655 |
| 1 2 3 1 | 16 2 1 5 | 74 42 | (-) 4174 | 0.004773 |
| 1 2 3 1 | 17 2 1 5 | 75 42 | (-) 4175 | 0.004808 |
| 1 2 3 1 | 21 2 1 5 | 79 42 | (-) 4179 | 0.004355 |
| 1 2 3 1 | 18 2 2 5 | 97 42 | (+) 4197 | 0.004334 |
| 1 2 3 1 | 18 2 2 5 | 97 42 | (-) 4197 | -0.013049 |
| 1 2 3 1 | 20 2 2 5 | 99 42 | (-) 4199 | -0.008782 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | (+) 5432 | -0.004141 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | -0.016115 |
| 3 1 1 2 | 2 5 5 1 | 42 55 | (+) 5442 | 0.004334 |
| 3 1 1 2 | 2 5 5 1 | 42 55 | (-) 5442 | 0.013049 |
| 3 1 1 2 | 2 6 4 1 | 32 56 | (-) 5532 | 0.004655 |
| 3 1 1 2 | 2 7 5 1 | 42 57 | (-) 5642 | 0.008782 |
| 3 1 1 2 | 2 10 4 2 | 32 81 | (-) 8032 | -0.006567 |
| 3 1 1 2 | 2 11 5 2 | 42 82 | (-) 8142 | -0.004773 |
| 3 1 1 2 | 2 12 4 2 | 32 83 | (-) 8232 | -0.006831 |
| 3 1 1 2 | 2 12 5 2 | 42 83 | (-) 8242 | 0.004808 |
| 3 1 1 2 | 2 16 5 2 | 42 87 | (-) 8642 | -0.004355 |
| 1 1 3 2 | 3 5 2 1 | 82 55 | (-) 5482 | 0.005176 |
| 1 1 3 2 | 20 5 2 1 | 99 55 | (-) 5499 | 0.003456 |
| 1 1 3 2 | 17 7 1 1 | 75 57 | (-) 5675 | 0.004682 |
| 1 1 3 2 | 18 7 2 1 | 97 57 | (-) 5697 | -0.003456 |
| 1 1 3 2 | 17 9 1 2 | 75 80 | (-) 7975 | -0.004617 |
| 1 1 3 2 | 17 10 1 2 | 75 81 | (-) 8075 | -0.003638 |
| 1 1 3 2 | 17 11 1 2 | 75 82 | (-) 8175 | -0.007830 |
| 1 1 3 2 | 14 12 1 2 | 72 83 | (+) 8272 | -0.004329 |
| 1 1 3 2 | 14 12 1 2 | 72 83 | (-) 8272 | -0.004617 |
| 1 1 3 2 | 15 12 1 2 | 73 83 | (+) 8273 | -0.004530 |
| 1 1 3 2 | 15 12 1 2 | 73 83 | (-) 8273 | -0.003638 |
| 1 1 3 2 | 16 12 1 2 | 74 83 | (+) 8274 | -0.006430 |
| 1 1 3 2 | 16 12 1 2 | 74 83 | (-) 8274 | -0.007830 |
| 1 1 3 2 | 19 12 1 2 | 77 83 | (-) 8277 | 0.003519 |
| 1 1 3 2 | 20 12 1 2 | 78 83 | (-) 8278 | 0.004152 |
| 1 1 3 2 | 21 12 1 2 | 79 83 | (-) 8279 | -0.007094 |
| 1 1 3 2 | 3 12 2 2 | 82 83 | (-) 8282 | 0.003951 |
| 1 1 3 2 | 4 12 2 2 | 83 83 | (-) 8283 | 0.003675 |
| 1 1 3 2 | 20 12 2 2 | 99 83 | (-) 8299 | 0.004682 |
| 1 1 3 2 | 17 14 1 2 | 75 85 | (-) 8475 | 0.003519 |
| 1 1 3 2 | 17 15 1 2 | 75 86 | (-) 8575 | 0.004152 |
| 1 1 3 2 | 17 16 1 2 | 75 87 | (+) 8675 | 0.005259 |
| 1 1 3 2 | 17 16 1 2 | 75 87 | (-) 8675 | -0.007094 |
| 1 1 3 2 | 15 19 1 2 | 73 90 | (+) 8973 | -0.004127 |
| 1 1 3 2 | 16 19 1 2 | 74 90 | (+) 8974 | -0.003569 |
| 1 1 3 2 | 17 19 1 2 | 75 90 | (-) 8975 | -0.003951 |
| 1 1 3 2 | 18 19 1 2 | 76 90 | (+) 8976 | -0.003610 |
| 1 1 3 2 | 18 19 2 2 | 97 90 | (-) 8997 | 0.005176 |
| 1 1 3 2 | 17 20 1 2 | 75 91 | (-) 9075 | 0.003675 |
| 4 1 1 1 | 2 14 1 4 | 2 77 | (+) 14562 | -0.005859 |
| 4 1 1 1 | 2 14 1 4 | 2 77 | (-) 14562 | -0.011207 |
| 4 1 1 1 | 3 14 1 4 | 3 77 | (-) 14563 | 0.006727 |
| 4 1 1 1 | 4 14 2 4 | 8 77 | (-) 14568 | -0.003774 |
| 4 1 1 1 | 1 15 4 4 | 13 78 | (+) 14633 | 0.005564 |
| 4 1 1 1 | 1 15 4 4 | 13 78 | (-) 14633 | 0.003798 |
| 4 1 1 1 | 4 15 4 4 | 16 78 | (-) 14636 | 0.009094 |
| 4 1 1 1 | 1 17 5 4 | 17 80 | (-) 14757 | 0.006019 |
| 4 1 1 1 | 1 6 5 5 | 17 90 | (-) 15357 | -0.004298 |
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.004924 |
| 3 1 2 1 | 7 12 1 4 | 27 75 | (-) 14467 | -0.004591 |
| 3 1 2 1 | 1 14 1 4 | 21 77 | (-) 14581 | -0.005401 |
| 3 1 2 1 | 2 14 1 4 | 22 77 | (+) 14582 | -0.005335 |
| 3 1 2 1 | 3 14 1 4 | 23 77 | (+) 14583 | 0.004332 |
| 3 1 2 1 | 3 14 1 4 | 23 77 | (-) 14583 | 0.011189 |
| 3 1 2 1 | 5 14 1 4 | 25 77 | (-) 14585 | -0.005338 |
| 3 1 2 1 | 10 14 1 4 | 30 77 | (-) 14590 | 0.006079 |
| 3 1 2 1 | 7 17 2 4 | 37 80 | (-) 14777 | 0.008407 |
| 3 1 2 1 | 7 21 2 4 | 37 84 | (-) 15017 | 0.003410 |
| 3 1 2 1 | 6 1 1 5 | 26 85 | (-) 15066 | 0.005386 |
| 3 1 2 1 | 9 1 1 5 | 29 85 | (-) 15069 | -0.003917 |
| 3 1 2 1 | 2 3 2 5 | 32 87 | (-) 15192 | -0.003504 |
| 3 1 2 1 | 7 5 1 5 | 27 89 | (-) 15307 | -0.004343 |
| 2 1 3 1 | 6 11 2 4 | 56 74 | (-) 14436 | -0.003447 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | (-) 14486 | 0.004672 |
| 2 1 3 1 | 7 12 1 4 | 47 75 | (+) 14487 | 0.003576 |
| 2 1 3 1 | 7 12 1 4 | 47 75 | (-) 14487 | -0.007059 |
| 2 1 3 1 | 10 13 2 4 | 60 76 | (-) 14560 | 0.004867 |
| 2 1 3 1 | 1 14 2 4 | 51 77 | (-) 14611 | 0.012147 |
| 2 1 3 1 | 3 14 2 4 | 53 77 | (-) 14613 | 0.005347 |
| 2 1 3 1 | 6 14 2 4 | 56 77 | (-) 14616 | -0.005722 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | (+) 14726 | -0.003417 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | (-) 14726 | 0.004665 |
| 2 1 3 1 | 7 16 1 4 | 47 79 | (+) 14727 | -0.003376 |
| 2 1 3 1 | 7 16 1 4 | 47 79 | (-) 14727 | 0.004986 |
| 2 1 3 1 | 9 16 1 4 | 49 79 | (-) 14729 | 0.005810 |
| 4 2 1 2 | 4 8 4 2 | 16 123 | (-) 17336 | -0.003447 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.004924 |
| 4 2 1 2 | 3 9 2 2 | 7 124 | (-) 17387 | -0.004591 |
| 4 2 1 2 | 4 10 5 2 | 20 125 | (-) 17460 | 0.004867 |
| 3 2 2 2 | 2 10 1 2 | 22 125 | (+) 17462 | 0.005859 |
| 3 2 2 2 | 2 10 1 2 | 22 125 | (-) 17462 | 0.011207 |
| 3 2 2 2 | 3 10 1 2 | 23 125 | (-) 17463 | 0.006727 |
| 3 2 2 2 | 8 10 1 2 | 28 125 | (-) 17468 | 0.003774 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | (-) 17366 | 0.004672 |
| 2 2 3 2 | 7 8 1 2 | 47 123 | (-) 17367 | -0.007059 |
| 2 2 3 2 | 1 10 1 2 | 41 125 | (-) 17481 | -0.005401 |
| 2 2 3 2 | 2 10 1 2 | 42 125 | (+) 17482 | -0.005335 |
| 2 2 3 2 | 3 10 1 2 | 43 125 | (+) 17483 | -0.004332 |
| 2 2 3 2 | 3 10 1 2 | 43 125 | (-) 17483 | -0.011189 |
| 2 2 3 2 | 5 10 1 2 | 45 125 | (-) 17485 | -0.005338 |
| 2 2 3 2 | 10 10 1 2 | 50 125 | (-) 17490 | -0.006079 |
| 4 3 1 3 | 3 1 3 1 | 11 126 | (+) 17511 | -0.003576 |
| 4 3 1 3 | 1 1 4 1 | 13 126 | (-) 17513 | 0.003798 |
| 4 3 1 3 | 4 1 4 1 | 16 126 | (-) 17516 | 0.009094 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | (+) 17626 | -0.003417 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | (-) 17626 | 0.004665 |
| 4 3 1 3 | 3 3 2 1 | 7 128 | (+) 17627 | -0.003376 |
| 4 3 1 3 | 3 3 2 1 | 7 128 | (-) 17627 | 0.004986 |
| 4 3 1 3 | 1 3 3 1 | 9 128 | (-) 17629 | 0.005810 |
| 4 3 1 3 | 4 1 3 2 | 12 136 | (-) 18112 | -0.003504 |
| 4 3 1 3 | 1 3 5 2 | 17 138 | (-) 18237 | -0.004298 |
| 3 3 2 3 | 1 1 2 1 | 31 126 | (-) 17531 | 0.012147 |
| 3 3 2 3 | 3 1 2 1 | 33 126 | (-) 17533 | 0.005347 |
| 3 3 2 3 | 6 1 2 1 | 36 126 | (-) 17536 | -0.005722 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | (+) 17657 | -0.005564 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | (-) 17657 | 0.008407 |
| 3 3 2 3 | 6 8 1 1 | 26 133 | (-) 17946 | 0.005386 |
| 3 3 2 3 | 9 8 1 1 | 29 133 | (-) 17949 | -0.003917 |
| 2 3 3 3 | 7 3 2 1 | 57 128 | (-) 17677 | 0.006019 |
| 2 3 3 3 | 7 7 2 1 | 57 132 | (-) 17917 | 0.003410 |
| 2 3 3 3 | 7 2 1 2 | 47 137 | (-) 18207 | -0.004343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.199296
Printed all double excitations greater than 0.003354
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 145
Number of t2 amplitudes : 22515
Total number of amplitudes in ccsd : 22660
Iter. 1: Coupled cluster RSTAR energy : -459.8096269934301290
Iter. 1: Coupled cluster CC3 energy : -459.8171557330956034
Iter. 2: Coupled cluster CC3 energy : -459.8175176832966713
Iter. 3: Coupled cluster CC3 energy : -459.8176090552977939
Iter. 4: Coupled cluster CC3 energy : -459.8176108309679648
Iter. 5: Coupled cluster CC3 energy : -459.8176095524499374
Iter. 6: Coupled cluster CC3 energy : -459.8176097741112471
Iter. 7: Coupled cluster CC3 energy : -459.8176098023900522
Iter. 8: Coupled cluster CC3 energy : -459.8176097968504905
CC3 energy converged to within 0.10D-07 is -459.817609796850
Final 2-norm of the CC vector function: 3.13139478D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -459.5437868628
Total RSTAR energy: -459.8096269934
Total CC3 energy: -459.8176097969
+--------------------------------------------+
! 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: 22660
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= 0.655823
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5758904539 15.6707764049
2 0.6110869448 16.6285216406
3 0.6537348658 17.7890306038
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.241719342914905
@@ 1 2 -459.206522852051592
@@ 1 3 -459.163874931085900
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6708 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7878 %
Double Excitation Contribution : 7.2122 %
||T1||/||T2|| : 3.5868
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.952222 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.085186 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | -0.072685 |
| 2 1 2 1 | 2 1 2 5 | 117 85 | 6871 | -0.070181 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | -0.072685 |
| 3 1 3 1 | 2 1 2 5 | 137 85 | 9401 | -0.070181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.192653
Printed all double excitations greater than 0.053711
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4602 %
Double Excitation Contribution : 3.5398 %
||T1||/||T2|| : 5.2202
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 116 | | -0.690292 |
| 3 3 | 1 2 | 136 | | 0.690292 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | 0.056879 |
| 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | -0.056879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.196428
Printed all double excitations greater than 0.037629
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5620 %
Double Excitation Contribution : 5.4380 %
||T1||/||T2|| : 4.1700
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 86 | | 0.675261 |
| 2 2 | 1 2 | 116 | | 0.442345 |
| 2 2 | 2 2 | 117 | | -0.198410 |
| 3 3 | 1 2 | 136 | | 0.442345 |
| 3 3 | 2 2 | 137 | | -0.198410 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 5 5 | 87 86 | 3827 | -0.050459 |
| 3 2 3 2 | 1 1 2 2 | 136 116 | 9296 | -0.052932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.194486
Printed all double excitations greater than 0.046639
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= 0.653735
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.575891 15.670794
2 0.611088 16.628560
3 0.653736 17.789065
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.163873665100539
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6708 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7878 %
Double Excitation Contribution : 7.2122 %
||T1||/||T2|| : 3.5868
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.952222 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.085186 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | -0.072685 |
| 2 1 2 1 | 2 1 2 5 | 117 85 | 6871 | -0.070181 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | -0.072685 |
| 3 1 3 1 | 2 1 2 5 | 137 85 | 9401 | -0.070181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.192653
Printed all double excitations greater than 0.053711
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6286 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4602 %
Double Excitation Contribution : 3.5398 %
||T1||/||T2|| : 5.2202
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 116 | | -0.690292 |
| 3 3 | 1 2 | 136 | | 0.690292 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | 0.056879 |
| 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | -0.056879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.196428
Printed all double excitations greater than 0.037629
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5620 %
Double Excitation Contribution : 5.4380 %
||T1||/||T2|| : 4.1700
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 86 | | 0.675261 |
| 2 2 | 1 2 | 116 | | 0.442345 |
| 2 2 | 2 2 | 117 | | -0.198410 |
| 3 3 | 1 2 | 136 | | 0.442345 |
| 3 3 | 2 2 | 137 | | -0.198410 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 5 5 | 87 86 | 3827 | -0.050459 |
| 3 2 3 2 | 1 1 2 2 | 136 116 | 9296 | -0.052932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.194486
Printed all double excitations greater than 0.046639
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= 0.611088
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.575940 15.672122
2 0.611139 16.629938
Converged root to diff. -0.000051 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.206470783797272
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6721 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8139 %
Double Excitation Contribution : 7.1861 %
||T1||/||T2|| : 3.5938
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.952358 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.085027 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | -0.072463 |
| 2 1 2 1 | 2 1 2 5 | 117 85 | 6871 | -0.070040 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | -0.072463 |
| 3 1 3 1 | 2 1 2 5 | 137 85 | 9401 | -0.070040 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.192680
Printed all double excitations greater than 0.053614
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6299 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4681 %
Double Excitation Contribution : 3.5319 %
||T1||/||T2|| : 5.2262
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 116 | | -0.690321 |
| 3 3 | 1 2 | 136 | | 0.690321 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | 0.056795 |
| 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | -0.056795 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.196436
Printed all double excitations greater than 0.037587
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.575940
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.575979 15.673182
Converged root to diff. -0.000039 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.241630955136429
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8332 %
Double Excitation Contribution : 7.1668 %
||T1||/||T2|| : 3.5991
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.952460 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.084903 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | -0.072295 |
| 2 1 2 1 | 2 1 2 5 | 117 85 | 6871 | -0.069933 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | -0.072295 |
| 3 1 3 1 | 2 1 2 5 | 137 85 | 9401 | -0.069933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.192700
Printed all double excitations greater than 0.053542
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 45175
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= 0.595213
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5563718608 15.1396484672
2 0.5755694223 15.6620406904
3 0.5939167007 16.1612955308
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.261237936073940
@@ 1 2 -459.242040374525175
@@ 1 3 -459.223693096175055
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1396 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8739 %
Double Excitation Contribution (+/-): 0.2842 % / 0.8419 %
||T1||/||T2|| : 9.3703
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.669125 |
| 2 2 | 1 2 | 116 | | 0.482950 |
| 3 3 | 1 2 | 136 | | 0.482950 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | -0.025246 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.024184 |
| 2 1 2 1 | 2 1 2 5 | 117 85 | (-) 6871 | -0.024863 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.024184 |
| 3 1 3 1 | 2 1 2 5 | 137 85 | (-) 9401 | -0.024863 |
| 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.023520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.198871
Printed all double excitations greater than 0.021223
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4701 %
Double Excitation Contribution (+/-): 0.2967 % / 1.2331 %
||T1||/||T2|| : 8.0228
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.660283 |
| 1 1 | 2 5 | 86 | | 0.212877 |
| 2 2 | 1 2 | 116 | | -0.410112 |
| 2 2 | 2 2 | 117 | | 0.259413 |
| 3 3 | 1 2 | 136 | | -0.410112 |
| 3 3 | 2 2 | 137 | | 0.259413 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | -0.025942 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.027707 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.027707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.198464
Printed all double excitations greater than 0.024737
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0147 %
Double Excitation Contribution (+/-): 0.1681 % / 0.8172 %
||T1||/||T2|| : 10.0244
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 116 | | -0.689451 |
| 3 3 | 1 2 | 136 | | 0.689451 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 136 116 | (-) 9296 | 0.041776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.199012
Printed all double excitations greater than 0.019853
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= 0.593917
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.556371 15.139631
2 0.575568 15.662014
3 0.593917 16.161299
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.223692956706429
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1396 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8739 %
Double Excitation Contribution (+/-): 0.2842 % / 0.8420 %
||T1||/||T2|| : 9.3701
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.669160 |
| 2 2 | 1 2 | 116 | | 0.482929 |
| 3 3 | 1 2 | 136 | | 0.482929 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | -0.025247 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.024186 |
| 2 1 2 1 | 2 1 2 5 | 117 85 | (-) 6871 | -0.024864 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.024186 |
| 3 1 3 1 | 2 1 2 5 | 137 85 | (-) 9401 | -0.024864 |
| 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.023519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.198871
Printed all double excitations greater than 0.021224
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4702 %
Double Excitation Contribution (+/-): 0.2967 % / 1.2331 %
||T1||/||T2|| : 8.0230
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.660247 |
| 1 1 | 2 5 | 86 | | 0.212884 |
| 2 2 | 1 2 | 116 | | -0.410137 |
| 2 2 | 2 2 | 117 | | 0.259418 |
| 3 3 | 1 2 | 136 | | -0.410137 |
| 3 3 | 2 2 | 137 | | 0.259418 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | -0.025941 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.027706 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.027706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.198464
Printed all double excitations greater than 0.024737
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0147 %
Double Excitation Contribution (+/-): 0.1681 % / 0.8172 %
||T1||/||T2|| : 10.0244
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 116 | | -0.689451 |
| 3 3 | 1 2 | 136 | | 0.689451 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 136 116 | (-) 9296 | 0.041776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.199012
Printed all double excitations greater than 0.019853
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= 0.575568
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.556384 15.139979
2 0.575585 15.662460
Converged root to diff. -0.000016 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.242024961746154
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8753 %
Double Excitation Contribution (+/-): 0.2838 % / 0.8409 %
||T1||/||T2|| : 9.3761
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.669099 |
| 2 2 | 1 2 | 116 | | 0.482971 |
| 3 3 | 1 2 | 136 | | 0.482971 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | -0.025227 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.024155 |
| 2 1 2 1 | 2 1 2 5 | 117 85 | (-) 6871 | -0.024845 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.024155 |
| 3 1 3 1 | 2 1 2 5 | 137 85 | (-) 9401 | -0.024845 |
| 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.023504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.198872
Printed all double excitations greater than 0.021211
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4719 %
Double Excitation Contribution (+/-): 0.2963 % / 1.2318 %
||T1||/||T2|| : 8.0275
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.660336 |
| 1 1 | 2 5 | 86 | | 0.212870 |
| 2 2 | 1 2 | 116 | | -0.410092 |
| 2 2 | 2 2 | 117 | | 0.259398 |
| 3 3 | 1 2 | 136 | | -0.410092 |
| 3 3 | 2 2 | 137 | | 0.259398 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | -0.025924 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.027677 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.027677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.198466
Printed all double excitations greater than 0.024723
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.556384
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.556398 15.140348
Converged root to diff. -0.000014 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.261212229788953
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8767 %
Double Excitation Contribution (+/-): 0.2834 % / 0.8400 %
||T1||/||T2|| : 9.3820
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.669136 |
| 2 2 | 1 2 | 116 | | 0.482953 |
| 3 3 | 1 2 | 136 | | 0.482953 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | -0.025207 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.024125 |
| 2 1 2 1 | 2 1 2 5 | 117 85 | (-) 6871 | -0.024827 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.024125 |
| 3 1 3 1 | 2 1 2 5 | 137 85 | (-) 9401 | -0.024827 |
| 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.023484 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.198874
Printed all double excitations greater than 0.021197
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20600
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= 0.599561
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3909149854 10.6373378612
2 0.4939816865 13.4419254635
3 0.5975695585 16.2606948477
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.426694811447646
@@ 2 2 -459.323628110370692
@@ 2 3 -459.220040238379113
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6373 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8079 %
Double Excitation Contribution : 4.1921 %
||T1||/||T2|| : 4.7806
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.969266 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | -0.094557 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | -0.069872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.195763
Printed all double excitations greater than 0.040949
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2503 %
Double Excitation Contribution : 3.7497 %
||T1||/||T2|| : 5.0664
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | 0.923519 |
| 1 2 | 3 2 | 74 | | 0.242770 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 6 1 3 1 | 26 106 | 10526 | 0.057006 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.061446 |
| 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | -0.042784 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.196214
Printed all double excitations greater than 0.038728
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3753 %
Double Excitation Contribution : 4.6247 %
||T1||/||T2|| : 4.5413
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | -0.271419 |
| 1 2 | 3 2 | 74 | | 0.919845 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | -0.081900 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | -0.050664 |
| 1 2 2 2 | 21 2 1 1 | 71 107 | 10671 | 0.044886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.195321
Printed all double excitations greater than 0.043010
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= 0.597570
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.390916 10.637360
2 0.493983 13.441973
3 0.597571 16.260729
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.220038982601807
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8079 %
Double Excitation Contribution : 4.1921 %
||T1||/||T2|| : 4.7806
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.969266 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | -0.094557 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | -0.069872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.195763
Printed all double excitations greater than 0.040949
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2503 %
Double Excitation Contribution : 3.7497 %
||T1||/||T2|| : 5.0664
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | 0.923520 |
| 1 2 | 3 2 | 74 | | 0.242769 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 6 1 3 1 | 26 106 | 10526 | 0.057006 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.061446 |
| 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | -0.042784 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.196214
Printed all double excitations greater than 0.038728
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3753 %
Double Excitation Contribution : 4.6247 %
||T1||/||T2|| : 4.5413
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | -0.271415 |
| 1 2 | 3 2 | 74 | | 0.919846 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | -0.081900 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | -0.050664 |
| 1 2 2 2 | 21 2 1 1 | 71 107 | 10671 | 0.044886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.195321
Printed all double excitations greater than 0.043010
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= 0.493983
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.391012 10.639969
2 0.494093 13.444955
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= 0.494093
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.391012 10.639968
2 0.494093 13.444953
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 -459.323516851785087
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8352 %
Double Excitation Contribution : 4.1648 %
||T1||/||T2|| : 4.7970
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.969408 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | -0.094107 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | -0.069417 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.195791
Printed all double excitations greater than 0.040815
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4450 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2638 %
Double Excitation Contribution : 3.7362 %
||T1||/||T2|| : 5.0760
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | 0.923607 |
| 1 2 | 3 2 | 74 | | 0.242751 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 6 1 3 1 | 26 106 | 10526 | 0.056799 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.061251 |
| 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | -0.042572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.196228
Printed all double excitations greater than 0.038658
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.391012
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.391104 10.642475
Converged root to diff. -0.000092 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -459.426506007635169
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8597 %
Double Excitation Contribution : 4.1403 %
||T1||/||T2|| : 4.8118
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.969532 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | -0.093705 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | -0.069007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.195816
Printed all double excitations greater than 0.040695
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41100
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= 0.582823
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3808947319 10.3646728927
2 0.4527571581 12.3201489841
3 0.5813762300 15.8200519657
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.436715064972816
@@ 2 2 -459.364852638703553
@@ 2 3 -459.236233566826797
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7986 %
Double Excitation Contribution (+/-): 0.2678 % / 0.9336 %
||T1||/||T2|| : 9.0686
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.976537 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.038961 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (+) 10431 | -0.026053 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | 0.035575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.198795
Printed all double excitations greater than 0.021921
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1756 %
Double Excitation Contribution (+/-): 0.1404 % / 0.6840 %
||T1||/||T2|| : 10.9683
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | 0.890980 |
| 1 2 | 3 2 | 74 | | 0.353382 |
| 1 2 | 5 2 | 76 | | 0.207570 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.026264 |
| 1 2 2 2 | 5 1 2 1 | 76 106 | (-) 10576 | 0.019115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.199174
Printed all double excitations greater than 0.018159
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7883 %
Double Excitation Contribution (+/-): 0.2307 % / 0.9810 %
||T1||/||T2|| : 9.0295
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | -0.389068 |
| 1 2 | 3 2 | 74 | | 0.893537 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | 0.026680 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | 0.025807 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | -0.022781 |
| 1 2 2 2 | 21 2 1 1 | 71 107 | (-) 10671 | -0.025722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.198785
Printed all double excitations greater than 0.022015
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= 0.581376
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.380894 10.364652
2 0.452758 12.320160
3 0.581376 15.820041
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.236233962278504
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7986 %
Double Excitation Contribution (+/-): 0.2678 % / 0.9336 %
||T1||/||T2|| : 9.0686
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.976537 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.038961 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (+) 10431 | -0.026053 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | 0.035575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.198795
Printed all double excitations greater than 0.021921
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3202 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1756 %
Double Excitation Contribution (+/-): 0.1404 % / 0.6840 %
||T1||/||T2|| : 10.9683
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | 0.890980 |
| 1 2 | 3 2 | 74 | | 0.353382 |
| 1 2 | 5 2 | 76 | | 0.207569 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.026264 |
| 1 2 2 2 | 5 1 2 1 | 76 106 | (-) 10576 | 0.019115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.199174
Printed all double excitations greater than 0.018159
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8200 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7883 %
Double Excitation Contribution (+/-): 0.2307 % / 0.9810 %
||T1||/||T2|| : 9.0295
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | -0.389065 |
| 1 2 | 3 2 | 74 | | 0.893538 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | 0.026680 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | 0.025807 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | -0.022781 |
| 1 2 2 2 | 21 2 1 1 | 71 107 | (-) 10671 | -0.025722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.198785
Printed all double excitations greater than 0.022015
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= 0.452758
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.380996 10.367429
2 0.452863 12.323033
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= 0.452863
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.380996 10.367430
2 0.452863 12.323032
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 -459.364746679045879
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8086 %
Double Excitation Contribution (+/-): 0.2651 % / 0.9263 %
||T1||/||T2|| : 9.1069
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.976589 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.038727 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (+) 10431 | -0.025815 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | 0.035300 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.198805
Printed all double excitations greater than 0.021830
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3230 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1789 %
Double Excitation Contribution (+/-): 0.1397 % / 0.6815 %
||T1||/||T2|| : 10.9900
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | 0.891021 |
| 1 2 | 3 2 | 74 | | 0.353368 |
| 1 2 | 5 2 | 76 | | 0.207528 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.026169 |
| 1 2 2 2 | 5 1 2 1 | 76 106 | (-) 10576 | 0.019027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.199177
Printed all double excitations greater than 0.018123
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.380996
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.381052 10.368966
Converged root to diff. -0.000056 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -459.436557298126559
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8135 %
Double Excitation Contribution (+/-): 0.2638 % / 0.9227 %
||T1||/||T2|| : 9.1258
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.976616 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.038619 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (+) 10431 | -0.025709 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | 0.035177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.198810
Printed all double excitations greater than 0.021786
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20600
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= 0.599561
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3909149854 10.6373378612
2 0.4939816865 13.4419254635
3 0.5975695585 16.2606948477
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.426694811447646
@@ 3 2 -459.323628110370692
@@ 3 3 -459.220040238379113
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6373 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8079 %
Double Excitation Contribution : 4.1921 %
||T1||/||T2|| : 4.7806
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.969266 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | -0.069872 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | -0.094557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.195763
Printed all double excitations greater than 0.040949
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2503 %
Double Excitation Contribution : 3.7497 %
||T1||/||T2|| : 5.0664
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | 0.923519 |
| 1 3 | 3 2 | 82 | | 0.242770 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | -0.042784 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.061446 |
| 1 2 3 2 | 7 2 2 2 | 86 117 | 11686 | 0.057006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.196214
Printed all double excitations greater than 0.038728
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3753 %
Double Excitation Contribution : 4.6247 %
||T1||/||T2|| : 4.5413
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | -0.271419 |
| 1 3 | 3 2 | 82 | | 0.919845 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 4 4 2 | 31 119 | 11831 | 0.044886 |
| 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | -0.050664 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | -0.081900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.195321
Printed all double excitations greater than 0.043010
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= 0.597570
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.390916 10.637360
2 0.493983 13.441973
3 0.597571 16.260729
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.220038982601807
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8079 %
Double Excitation Contribution : 4.1921 %
||T1||/||T2|| : 4.7806
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.969266 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | -0.069872 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | -0.094557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.195763
Printed all double excitations greater than 0.040949
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2503 %
Double Excitation Contribution : 3.7497 %
||T1||/||T2|| : 5.0664
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | 0.923520 |
| 1 3 | 3 2 | 82 | | 0.242769 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | -0.042784 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.061446 |
| 1 2 3 2 | 7 2 2 2 | 86 117 | 11686 | 0.057006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.196214
Printed all double excitations greater than 0.038728
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3753 %
Double Excitation Contribution : 4.6247 %
||T1||/||T2|| : 4.5413
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | -0.271415 |
| 1 3 | 3 2 | 82 | | 0.919846 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 4 4 2 | 31 119 | 11831 | 0.044886 |
| 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | -0.050664 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | -0.081900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.195321
Printed all double excitations greater than 0.043010
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= 0.493983
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.391012 10.639969
2 0.494093 13.444955
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= 0.494093
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.391012 10.639968
2 0.494093 13.444953
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 -459.323516851785087
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8352 %
Double Excitation Contribution : 4.1648 %
||T1||/||T2|| : 4.7970
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.969408 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | -0.069417 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | -0.094107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.195791
Printed all double excitations greater than 0.040815
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4450 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2638 %
Double Excitation Contribution : 3.7362 %
||T1||/||T2|| : 5.0760
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | 0.923607 |
| 1 3 | 3 2 | 82 | | 0.242751 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | -0.042572 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.061251 |
| 1 2 3 2 | 7 2 2 2 | 86 117 | 11686 | 0.056799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.196228
Printed all double excitations greater than 0.038658
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.391012
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.391104 10.642475
Converged root to diff. -0.000092 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -459.426506007635169
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8597 %
Double Excitation Contribution : 4.1403 %
||T1||/||T2|| : 4.8118
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.969532 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | -0.069007 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | -0.093705 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.195816
Printed all double excitations greater than 0.040695
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41100
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= 0.582823
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3808947319 10.3646728927
2 0.4527571581 12.3201489841
3 0.5813762300 15.8200519657
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.436715064972816
@@ 3 2 -459.364852638703553
@@ 3 3 -459.236233566826797
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7986 %
Double Excitation Contribution (+/-): 0.2678 % / 0.9336 %
||T1||/||T2|| : 9.0686
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.976537 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | 0.035575 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.038961 |
| 3 1 2 2 | 2 14 2 2 | 32 85 | (+) 19572 | 0.026053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.198795
Printed all double excitations greater than 0.021921
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1756 %
Double Excitation Contribution (+/-): 0.1404 % / 0.6840 %
||T1||/||T2|| : 10.9683
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | 0.890980 |
| 1 3 | 3 2 | 82 | | 0.353382 |
| 1 3 | 5 2 | 84 | | 0.207570 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 2 2 | 16 118 | (-) 11716 | 0.019115 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.026264 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.199174
Printed all double excitations greater than 0.018159
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7883 %
Double Excitation Contribution (+/-): 0.2307 % / 0.9810 %
||T1||/||T2|| : 9.0295
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | -0.389068 |
| 1 3 | 3 2 | 82 | | 0.893537 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | -0.022781 |
| 3 2 1 2 | 1 4 4 2 | 31 119 | (-) 11831 | -0.025722 |
| 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | 0.025807 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | 0.026680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.198785
Printed all double excitations greater than 0.022015
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= 0.581376
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.380894 10.364652
2 0.452758 12.320160
3 0.581376 15.820041
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.236233962278504
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7986 %
Double Excitation Contribution (+/-): 0.2678 % / 0.9336 %
||T1||/||T2|| : 9.0686
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.976537 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | 0.035575 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.038961 |
| 3 1 2 2 | 2 14 2 2 | 32 85 | (+) 19572 | 0.026053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.198795
Printed all double excitations greater than 0.021921
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3202 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1756 %
Double Excitation Contribution (+/-): 0.1404 % / 0.6840 %
||T1||/||T2|| : 10.9683
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | 0.890980 |
| 1 3 | 3 2 | 82 | | 0.353382 |
| 1 3 | 5 2 | 84 | | 0.207569 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 2 2 | 16 118 | (-) 11716 | 0.019115 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.026264 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.199174
Printed all double excitations greater than 0.018159
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8200 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7883 %
Double Excitation Contribution (+/-): 0.2307 % / 0.9810 %
||T1||/||T2|| : 9.0295
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | -0.389065 |
| 1 3 | 3 2 | 82 | | 0.893538 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | -0.022781 |
| 3 2 1 2 | 1 4 4 2 | 31 119 | (-) 11831 | -0.025722 |
| 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | 0.025807 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | 0.026680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.198785
Printed all double excitations greater than 0.022015
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= 0.452758
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.380996 10.367429
2 0.452863 12.323033
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= 0.452863
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.380996 10.367430
2 0.452863 12.323032
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 -459.364746679045879
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8086 %
Double Excitation Contribution (+/-): 0.2651 % / 0.9263 %
||T1||/||T2|| : 9.1069
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.976589 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | 0.035300 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.038727 |
| 3 1 2 2 | 2 14 2 2 | 32 85 | (+) 19572 | 0.025815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.198805
Printed all double excitations greater than 0.021830
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3230 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1789 %
Double Excitation Contribution (+/-): 0.1397 % / 0.6815 %
||T1||/||T2|| : 10.9900
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | 0.891021 |
| 1 3 | 3 2 | 82 | | 0.353368 |
| 1 3 | 5 2 | 84 | | 0.207528 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 2 2 | 16 118 | (-) 11716 | 0.019027 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.026169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.199177
Printed all double excitations greater than 0.018123
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.380996
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.381052 10.368966
Converged root to diff. -0.000056 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -459.436557298126559
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8135 %
Double Excitation Contribution (+/-): 0.2638 % / 0.9227 %
||T1||/||T2|| : 9.1258
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.976616 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | 0.035177 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.038619 |
| 3 1 2 2 | 2 14 2 2 | 32 85 | (+) 19572 | 0.025709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.198810
Printed all double excitations greater than 0.021786
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18760
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= 0.670189
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6110708602 16.6280839572
2 0.6136689554 16.6987817227
3 0.6696043704 18.2208617916
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.206538936622110
@@ 4 2 -459.203940841465680
@@ 4 3 -459.148005426451448
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6861 %
Double Excitation Contribution : 4.3139 %
||T1||/||T2|| : 4.7097
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.687517 |
| 3 2 | 1 2 | 31 | | 0.687517 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.060885 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.052462 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.060885 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.052462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.195639
Printed all double excitations greater than 0.041540
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9190 %
Double Excitation Contribution : 4.0810 %
||T1||/||T2|| : 4.8481
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | -0.684170 |
| 3 2 | 1 2 | 31 | | 0.684170 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.049530 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.049530 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.049530 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.049530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.195877
Printed all double excitations greater than 0.040403
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2313 %
Double Excitation Contribution : 3.7687 %
||T1||/||T2|| : 5.0531
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 52 | | 0.686062 |
| 3 2 | 2 2 | 32 | | -0.686062 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 32 31 | 3032 | -0.009680 |
| 3 2 1 1 | 1 2 4 4 | 31 32 | 3131 | 0.009680 |
| 3 2 1 1 | 2 2 5 4 | 42 32 | 3142 | -0.009649 |
| 3 2 1 1 | 2 2 4 5 | 32 42 | 4132 | 0.009649 |
| 1 2 3 1 | 15 2 1 4 | 73 32 | 3173 | 0.013613 |
| 1 2 3 1 | 16 2 1 4 | 74 32 | 3174 | 0.009847 |
| 1 2 3 1 | 17 2 1 4 | 75 32 | 3175 | -0.034000 |
| 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | 0.014963 |
| 1 2 3 1 | 2 2 2 4 | 81 32 | 3181 | -0.009637 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | 0.034000 |
| 1 2 3 1 | 19 2 2 4 | 98 32 | 3198 | -0.009637 |
| 1 2 3 1 | 15 2 1 5 | 73 42 | 4173 | -0.016960 |
| 1 2 3 1 | 16 2 1 5 | 74 42 | 4174 | -0.016406 |
| 1 2 3 1 | 17 2 1 5 | 75 42 | 4175 | 0.030230 |
| 1 2 3 1 | 18 2 1 5 | 76 42 | 4176 | -0.009519 |
| 1 2 3 1 | 3 2 2 5 | 82 42 | 4182 | 0.019213 |
| 1 2 3 1 | 18 2 2 5 | 97 42 | 4197 | -0.030230 |
| 1 2 3 1 | 20 2 2 5 | 99 42 | 4199 | -0.019213 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | -0.034000 |
| 3 1 1 2 | 2 5 5 1 | 42 55 | 5442 | 0.030230 |
| 3 1 1 2 | 2 6 4 1 | 32 56 | 5532 | 0.009637 |
| 3 1 1 2 | 2 7 5 1 | 42 57 | 5642 | 0.019213 |
| 3 1 1 2 | 2 10 4 2 | 32 81 | 8032 | -0.013613 |
| 3 1 1 2 | 2 10 5 2 | 42 81 | 8042 | 0.016960 |
| 3 1 1 2 | 2 11 4 2 | 32 82 | 8132 | -0.009847 |
| 3 1 1 2 | 2 11 5 2 | 42 82 | 8142 | 0.016406 |
| 3 1 1 2 | 2 12 4 2 | 32 83 | 8232 | -0.034000 |
| 3 1 1 2 | 2 12 5 2 | 42 83 | 8242 | 0.030230 |
| 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | -0.014963 |
| 3 1 1 2 | 2 13 5 2 | 42 84 | 8342 | 0.009519 |
| 3 1 1 2 | 2 18 4 2 | 32 89 | 8832 | -0.009637 |
| 3 1 1 2 | 2 19 5 2 | 42 90 | 8942 | 0.019213 |
| 1 1 3 2 | 14 5 1 1 | 72 55 | 5472 | 0.008862 |
| 1 1 3 2 | 15 5 1 1 | 73 55 | 5473 | 0.007832 |
| 1 1 3 2 | 16 5 1 1 | 74 55 | 5474 | 0.015895 |
| 1 1 3 2 | 20 5 1 1 | 78 55 | 5478 | -0.008360 |
| 1 1 3 2 | 21 5 1 1 | 79 55 | 5479 | 0.014836 |
| 1 1 3 2 | 17 9 1 2 | 75 80 | 7975 | 0.008862 |
| 1 1 3 2 | 18 9 2 2 | 97 80 | 7997 | -0.008862 |
| 1 1 3 2 | 17 10 1 2 | 75 81 | 8075 | 0.007832 |
| 1 1 3 2 | 18 10 2 2 | 97 81 | 8097 | -0.007832 |
| 1 1 3 2 | 17 11 1 2 | 75 82 | 8175 | 0.015895 |
| 1 1 3 2 | 18 11 2 2 | 97 82 | 8197 | -0.015895 |
| 1 1 3 2 | 14 12 1 2 | 72 83 | 8272 | 0.008862 |
| 1 1 3 2 | 15 12 1 2 | 73 83 | 8273 | 0.007832 |
| 1 1 3 2 | 16 12 1 2 | 74 83 | 8274 | 0.015895 |
| 1 1 3 2 | 20 12 1 2 | 78 83 | 8278 | -0.008360 |
| 1 1 3 2 | 21 12 1 2 | 79 83 | 8279 | 0.014836 |
| 1 1 3 2 | 17 15 1 2 | 75 86 | 8575 | -0.008360 |
| 1 1 3 2 | 18 15 2 2 | 97 86 | 8597 | 0.008360 |
| 1 1 3 2 | 17 16 1 2 | 75 87 | 8675 | 0.014836 |
| 1 1 3 2 | 18 16 2 2 | 97 87 | 8697 | -0.014836 |
| 4 1 1 1 | 1 11 5 2 | 17 32 | 11877 | 0.022798 |
| 4 1 1 1 | 2 14 1 4 | 2 77 | 14562 | -0.022798 |
| 4 1 1 1 | 3 14 1 4 | 3 77 | 14563 | 0.014062 |
| 4 1 1 1 | 1 15 4 4 | 13 78 | 14633 | 0.007949 |
| 4 1 1 1 | 4 15 4 4 | 16 78 | 14636 | 0.018154 |
| 4 1 1 1 | 1 17 5 4 | 17 80 | 14757 | 0.013136 |
| 4 1 1 1 | 2 1 2 5 | 6 85 | 15046 | 0.008724 |
| 4 1 1 1 | 1 6 5 5 | 17 90 | 15357 | -0.012043 |
| 3 1 2 1 | 7 20 2 2 | 37 41 | 12437 | 0.023266 |
| 3 1 2 1 | 7 4 1 3 | 27 46 | 12727 | 0.012006 |
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.009812 |
| 3 1 2 1 | 7 12 1 4 | 27 75 | 14467 | -0.017927 |
| 3 1 2 1 | 1 14 1 4 | 21 77 | 14581 | -0.012395 |
| 3 1 2 1 | 3 14 1 4 | 23 77 | 14583 | 0.023266 |
| 3 1 2 1 | 5 14 1 4 | 25 77 | 14585 | -0.011032 |
| 3 1 2 1 | 10 14 1 4 | 30 77 | 14590 | 0.012006 |
| 3 1 2 1 | 7 17 2 4 | 37 80 | 14777 | 0.023093 |
| 3 1 2 1 | 6 1 1 5 | 26 85 | 15066 | 0.010767 |
| 3 1 2 1 | 9 1 1 5 | 29 85 | 15069 | -0.007802 |
| 3 1 2 1 | 2 3 2 5 | 32 87 | 15192 | -0.018154 |
| 3 1 2 1 | 7 5 1 5 | 27 89 | 15307 | -0.008314 |
| 2 1 3 1 | 7 10 2 2 | 57 31 | 11857 | -0.022798 |
| 2 1 3 1 | 7 20 2 2 | 57 41 | 12457 | -0.023266 |
| 2 1 3 1 | 7 4 1 3 | 47 46 | 12747 | -0.012006 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.009812 |
| 2 1 3 1 | 10 13 2 4 | 60 76 | 14560 | 0.010881 |
| 2 1 3 1 | 1 14 2 4 | 51 77 | 14611 | 0.023558 |
| 2 1 3 1 | 3 14 2 4 | 53 77 | 14613 | 0.017906 |
| 2 1 3 1 | 6 14 2 4 | 56 77 | 14616 | -0.018154 |
| 2 1 3 1 | 7 14 2 4 | 57 77 | 14617 | -0.010366 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | 14726 | 0.010053 |
| 2 1 3 1 | 7 16 1 4 | 47 79 | 14727 | 0.010401 |
| 2 1 3 1 | 9 16 1 4 | 49 79 | 14729 | 0.012200 |
| 2 1 3 1 | 2 3 2 5 | 52 87 | 15212 | 0.018154 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.009812 |
| 4 2 1 2 | 3 9 2 2 | 7 124 | 17387 | 0.017927 |
| 4 2 1 2 | 4 10 5 2 | 20 125 | 17460 | -0.010881 |
| 3 2 2 2 | 2 10 1 2 | 22 125 | 17462 | -0.022798 |
| 3 2 2 2 | 3 10 1 2 | 23 125 | 17463 | -0.014062 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.009812 |
| 2 2 3 2 | 1 10 1 2 | 41 125 | 17481 | 0.012395 |
| 2 2 3 2 | 3 10 1 2 | 43 125 | 17483 | 0.023266 |
| 2 2 3 2 | 5 10 1 2 | 45 125 | 17485 | 0.011032 |
| 2 2 3 2 | 10 10 1 2 | 50 125 | 17490 | 0.012006 |
| 4 3 1 3 | 1 1 4 1 | 13 126 | 17513 | -0.007949 |
| 4 3 1 3 | 4 1 4 1 | 16 126 | 17516 | -0.018154 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | 17626 | -0.010053 |
| 4 3 1 3 | 3 3 2 1 | 7 128 | 17627 | -0.010401 |
| 4 3 1 3 | 1 3 3 1 | 9 128 | 17629 | -0.012200 |
| 4 3 1 3 | 4 1 3 2 | 12 136 | 18112 | 0.018154 |
| 4 3 1 3 | 1 3 5 2 | 17 138 | 18237 | 0.012043 |
| 3 3 2 3 | 1 1 2 1 | 31 126 | 17531 | -0.023558 |
| 3 3 2 3 | 3 1 2 1 | 33 126 | 17533 | -0.017906 |
| 3 3 2 3 | 6 1 2 1 | 36 126 | 17536 | 0.018154 |
| 3 3 2 3 | 7 1 2 1 | 37 126 | 17537 | 0.010366 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | 17657 | -0.023093 |
| 3 3 2 3 | 6 8 1 1 | 26 133 | 17946 | -0.010767 |
| 3 3 2 3 | 9 8 1 1 | 29 133 | 17949 | 0.007802 |
| 2 3 3 3 | 7 3 2 1 | 57 128 | 17677 | -0.013136 |
| 2 3 3 3 | 6 8 1 1 | 46 133 | 17966 | -0.008724 |
| 2 3 3 3 | 2 10 2 1 | 52 135 | 18092 | -0.018154 |
| 2 3 3 3 | 7 2 1 2 | 47 137 | 18207 | 0.008314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.196195
Printed all double excitations greater than 0.007765
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= 0.669604
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.611071 16.628098
2 0.613669 16.698793
3 0.669605 18.220875
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.148004955920669
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6861 %
Double Excitation Contribution : 4.3139 %
||T1||/||T2|| : 4.7097
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.687517 |
| 3 2 | 1 2 | 31 | | 0.687517 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.060885 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.052462 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.060885 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.052462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.195639
Printed all double excitations greater than 0.041540
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9190 %
Double Excitation Contribution : 4.0810 %
||T1||/||T2|| : 4.8481
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | -0.684170 |
| 3 2 | 1 2 | 31 | | 0.684170 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.049530 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.049530 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.049530 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.049530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.195877
Printed all double excitations greater than 0.040403
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2313 %
Double Excitation Contribution : 3.7687 %
||T1||/||T2|| : 5.0531
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 52 | | 0.686062 |
| 3 2 | 2 2 | 32 | | -0.686062 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 32 31 | 3032 | -0.009680 |
| 3 2 1 1 | 1 2 4 4 | 31 32 | 3131 | 0.009680 |
| 3 2 1 1 | 2 2 5 4 | 42 32 | 3142 | -0.009649 |
| 3 2 1 1 | 2 2 4 5 | 32 42 | 4132 | 0.009649 |
| 1 2 3 1 | 15 2 1 4 | 73 32 | 3173 | 0.013613 |
| 1 2 3 1 | 16 2 1 4 | 74 32 | 3174 | 0.009847 |
| 1 2 3 1 | 17 2 1 4 | 75 32 | 3175 | -0.034000 |
| 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | 0.014963 |
| 1 2 3 1 | 2 2 2 4 | 81 32 | 3181 | -0.009637 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | 0.034000 |
| 1 2 3 1 | 19 2 2 4 | 98 32 | 3198 | -0.009637 |
| 1 2 3 1 | 15 2 1 5 | 73 42 | 4173 | -0.016960 |
| 1 2 3 1 | 16 2 1 5 | 74 42 | 4174 | -0.016406 |
| 1 2 3 1 | 17 2 1 5 | 75 42 | 4175 | 0.030230 |
| 1 2 3 1 | 18 2 1 5 | 76 42 | 4176 | -0.009519 |
| 1 2 3 1 | 3 2 2 5 | 82 42 | 4182 | 0.019213 |
| 1 2 3 1 | 18 2 2 5 | 97 42 | 4197 | -0.030230 |
| 1 2 3 1 | 20 2 2 5 | 99 42 | 4199 | -0.019213 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | -0.034000 |
| 3 1 1 2 | 2 5 5 1 | 42 55 | 5442 | 0.030230 |
| 3 1 1 2 | 2 6 4 1 | 32 56 | 5532 | 0.009637 |
| 3 1 1 2 | 2 7 5 1 | 42 57 | 5642 | 0.019213 |
| 3 1 1 2 | 2 10 4 2 | 32 81 | 8032 | -0.013613 |
| 3 1 1 2 | 2 10 5 2 | 42 81 | 8042 | 0.016960 |
| 3 1 1 2 | 2 11 4 2 | 32 82 | 8132 | -0.009847 |
| 3 1 1 2 | 2 11 5 2 | 42 82 | 8142 | 0.016406 |
| 3 1 1 2 | 2 12 4 2 | 32 83 | 8232 | -0.034000 |
| 3 1 1 2 | 2 12 5 2 | 42 83 | 8242 | 0.030230 |
| 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | -0.014963 |
| 3 1 1 2 | 2 13 5 2 | 42 84 | 8342 | 0.009519 |
| 3 1 1 2 | 2 18 4 2 | 32 89 | 8832 | -0.009637 |
| 3 1 1 2 | 2 19 5 2 | 42 90 | 8942 | 0.019213 |
| 1 1 3 2 | 14 5 1 1 | 72 55 | 5472 | 0.008862 |
| 1 1 3 2 | 15 5 1 1 | 73 55 | 5473 | 0.007832 |
| 1 1 3 2 | 16 5 1 1 | 74 55 | 5474 | 0.015895 |
| 1 1 3 2 | 20 5 1 1 | 78 55 | 5478 | -0.008360 |
| 1 1 3 2 | 21 5 1 1 | 79 55 | 5479 | 0.014836 |
| 1 1 3 2 | 17 9 1 2 | 75 80 | 7975 | 0.008862 |
| 1 1 3 2 | 18 9 2 2 | 97 80 | 7997 | -0.008862 |
| 1 1 3 2 | 17 10 1 2 | 75 81 | 8075 | 0.007832 |
| 1 1 3 2 | 18 10 2 2 | 97 81 | 8097 | -0.007832 |
| 1 1 3 2 | 17 11 1 2 | 75 82 | 8175 | 0.015895 |
| 1 1 3 2 | 18 11 2 2 | 97 82 | 8197 | -0.015895 |
| 1 1 3 2 | 14 12 1 2 | 72 83 | 8272 | 0.008862 |
| 1 1 3 2 | 15 12 1 2 | 73 83 | 8273 | 0.007832 |
| 1 1 3 2 | 16 12 1 2 | 74 83 | 8274 | 0.015895 |
| 1 1 3 2 | 20 12 1 2 | 78 83 | 8278 | -0.008360 |
| 1 1 3 2 | 21 12 1 2 | 79 83 | 8279 | 0.014836 |
| 1 1 3 2 | 17 15 1 2 | 75 86 | 8575 | -0.008360 |
| 1 1 3 2 | 18 15 2 2 | 97 86 | 8597 | 0.008360 |
| 1 1 3 2 | 17 16 1 2 | 75 87 | 8675 | 0.014836 |
| 1 1 3 2 | 18 16 2 2 | 97 87 | 8697 | -0.014836 |
| 4 1 1 1 | 1 11 5 2 | 17 32 | 11877 | 0.022798 |
| 4 1 1 1 | 2 14 1 4 | 2 77 | 14562 | -0.022798 |
| 4 1 1 1 | 3 14 1 4 | 3 77 | 14563 | 0.014062 |
| 4 1 1 1 | 1 15 4 4 | 13 78 | 14633 | 0.007949 |
| 4 1 1 1 | 4 15 4 4 | 16 78 | 14636 | 0.018154 |
| 4 1 1 1 | 1 17 5 4 | 17 80 | 14757 | 0.013136 |
| 4 1 1 1 | 2 1 2 5 | 6 85 | 15046 | 0.008724 |
| 4 1 1 1 | 1 6 5 5 | 17 90 | 15357 | -0.012043 |
| 3 1 2 1 | 7 20 2 2 | 37 41 | 12437 | 0.023266 |
| 3 1 2 1 | 7 4 1 3 | 27 46 | 12727 | 0.012006 |
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.009812 |
| 3 1 2 1 | 7 12 1 4 | 27 75 | 14467 | -0.017927 |
| 3 1 2 1 | 1 14 1 4 | 21 77 | 14581 | -0.012395 |
| 3 1 2 1 | 3 14 1 4 | 23 77 | 14583 | 0.023266 |
| 3 1 2 1 | 5 14 1 4 | 25 77 | 14585 | -0.011032 |
| 3 1 2 1 | 10 14 1 4 | 30 77 | 14590 | 0.012006 |
| 3 1 2 1 | 7 17 2 4 | 37 80 | 14777 | 0.023093 |
| 3 1 2 1 | 6 1 1 5 | 26 85 | 15066 | 0.010767 |
| 3 1 2 1 | 9 1 1 5 | 29 85 | 15069 | -0.007802 |
| 3 1 2 1 | 2 3 2 5 | 32 87 | 15192 | -0.018154 |
| 3 1 2 1 | 7 5 1 5 | 27 89 | 15307 | -0.008314 |
| 2 1 3 1 | 7 10 2 2 | 57 31 | 11857 | -0.022798 |
| 2 1 3 1 | 7 20 2 2 | 57 41 | 12457 | -0.023266 |
| 2 1 3 1 | 7 4 1 3 | 47 46 | 12747 | -0.012006 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.009812 |
| 2 1 3 1 | 10 13 2 4 | 60 76 | 14560 | 0.010881 |
| 2 1 3 1 | 1 14 2 4 | 51 77 | 14611 | 0.023558 |
| 2 1 3 1 | 3 14 2 4 | 53 77 | 14613 | 0.017906 |
| 2 1 3 1 | 6 14 2 4 | 56 77 | 14616 | -0.018154 |
| 2 1 3 1 | 7 14 2 4 | 57 77 | 14617 | -0.010366 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | 14726 | 0.010053 |
| 2 1 3 1 | 7 16 1 4 | 47 79 | 14727 | 0.010401 |
| 2 1 3 1 | 9 16 1 4 | 49 79 | 14729 | 0.012200 |
| 2 1 3 1 | 2 3 2 5 | 52 87 | 15212 | 0.018154 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.009812 |
| 4 2 1 2 | 3 9 2 2 | 7 124 | 17387 | 0.017927 |
| 4 2 1 2 | 4 10 5 2 | 20 125 | 17460 | -0.010881 |
| 3 2 2 2 | 2 10 1 2 | 22 125 | 17462 | -0.022798 |
| 3 2 2 2 | 3 10 1 2 | 23 125 | 17463 | -0.014062 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.009812 |
| 2 2 3 2 | 1 10 1 2 | 41 125 | 17481 | 0.012395 |
| 2 2 3 2 | 3 10 1 2 | 43 125 | 17483 | 0.023266 |
| 2 2 3 2 | 5 10 1 2 | 45 125 | 17485 | 0.011032 |
| 2 2 3 2 | 10 10 1 2 | 50 125 | 17490 | 0.012006 |
| 4 3 1 3 | 1 1 4 1 | 13 126 | 17513 | -0.007949 |
| 4 3 1 3 | 4 1 4 1 | 16 126 | 17516 | -0.018154 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | 17626 | -0.010053 |
| 4 3 1 3 | 3 3 2 1 | 7 128 | 17627 | -0.010401 |
| 4 3 1 3 | 1 3 3 1 | 9 128 | 17629 | -0.012200 |
| 4 3 1 3 | 4 1 3 2 | 12 136 | 18112 | 0.018154 |
| 4 3 1 3 | 1 3 5 2 | 17 138 | 18237 | 0.012043 |
| 3 3 2 3 | 1 1 2 1 | 31 126 | 17531 | -0.023558 |
| 3 3 2 3 | 3 1 2 1 | 33 126 | 17533 | -0.017906 |
| 3 3 2 3 | 6 1 2 1 | 36 126 | 17536 | 0.018154 |
| 3 3 2 3 | 7 1 2 1 | 37 126 | 17537 | 0.010366 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | 17657 | -0.023093 |
| 3 3 2 3 | 6 8 1 1 | 26 133 | 17946 | -0.010767 |
| 3 3 2 3 | 9 8 1 1 | 29 133 | 17949 | 0.007802 |
| 2 3 3 3 | 7 3 2 1 | 57 128 | 17677 | -0.013136 |
| 2 3 3 3 | 6 8 1 1 | 46 133 | 17966 | -0.008724 |
| 2 3 3 3 | 2 10 2 1 | 52 135 | 18092 | -0.018154 |
| 2 3 3 3 | 7 2 1 2 | 47 137 | 18207 | 0.008314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.196195
Printed all double excitations greater than 0.007765
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= 0.613669
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.611136 16.629847
2 0.613722 16.700217
Converged root to diff. -0.000052 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.203888089619682
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6989 %
Double Excitation Contribution : 4.3011 %
||T1||/||T2|| : 4.7170
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.687564 |
| 3 2 | 1 2 | 31 | | 0.687564 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.060797 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.052345 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.060797 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.052345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.195652
Printed all double excitations greater than 0.041478
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9294 %
Double Excitation Contribution : 4.0706 %
||T1||/||T2|| : 4.8546
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | -0.684209 |
| 3 2 | 1 2 | 31 | | 0.684209 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.049431 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.049431 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.049431 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.049431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.195887
Printed all double excitations greater than 0.040351
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.611136
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.611138 16.629908
Converged root to diff. -0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.206471918263162
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6299 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6989 %
Double Excitation Contribution : 4.3011 %
||T1||/||T2|| : 4.7170
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.687564 |
| 3 2 | 1 2 | 31 | | 0.687564 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.060797 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.052345 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.060797 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.052345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.195652
Printed all double excitations greater than 0.041478
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37460
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= 0.640154
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5938776842 16.1602338390
2 0.6151696598 16.7396179663
3 0.6401019437 17.4180599245
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.223732112632831
@@ 4 2 -459.202440137081794
@@ 4 3 -459.177507853114946
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0126 %
Double Excitation Contribution (+/-): 0.1685 % / 0.8189 %
||T1||/||T2|| : 10.0138
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.689444 |
| 3 2 | 1 2 | 31 | | 0.689444 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.022979 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.022979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.199010
Printed all double excitations greater than 0.019874
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7396 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7402 %
Double Excitation Contribution (+/-): 0.1891 % / 1.0707 %
||T1||/||T2|| : 8.8532
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | -0.696507 |
| 3 2 | 1 2 | 31 | | 0.696507 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.028998 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.028998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.198736
Printed all double excitations greater than 0.022448
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2257 %
Double Excitation Contribution (+/-): 0.1196 % / 0.6547 %
||T1||/||T2|| : 11.3200
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 52 | | 0.688377 |
| 3 2 | 2 2 | 32 | | 0.688377 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 32 31 | (-) 3032 | -0.004996 |
| 3 2 1 1 | 1 2 4 4 | 31 32 | (-) 3131 | 0.004996 |
| 3 2 1 1 | 2 2 5 4 | 42 32 | (-) 3142 | -0.005516 |
| 3 2 1 1 | 2 2 4 5 | 32 42 | (-) 4132 | 0.005516 |
| 1 2 3 1 | 15 2 1 4 | 73 32 | (-) 3173 | 0.006886 |
| 1 2 3 1 | 17 2 1 4 | 75 32 | (-) 3175 | -0.007170 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | (+) 3197 | -0.004294 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | 0.016936 |
| 1 2 3 1 | 19 2 2 4 | 98 32 | (-) 3198 | -0.004768 |
| 1 2 3 1 | 15 2 1 5 | 73 42 | (-) 4173 | -0.003537 |
| 1 2 3 1 | 16 2 1 5 | 74 42 | (-) 4174 | 0.005287 |
| 1 2 3 1 | 17 2 1 5 | 75 42 | (-) 4175 | 0.005209 |
| 1 2 3 1 | 21 2 1 5 | 79 42 | (-) 4179 | 0.004551 |
| 1 2 3 1 | 18 2 2 5 | 97 42 | (+) 4197 | 0.004572 |
| 1 2 3 1 | 18 2 2 5 | 97 42 | (-) 4197 | -0.013955 |
| 1 2 3 1 | 20 2 2 5 | 99 42 | (-) 4199 | -0.008930 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | (+) 5432 | -0.004294 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | -0.016936 |
| 3 1 1 2 | 2 5 5 1 | 42 55 | (+) 5442 | 0.004572 |
| 3 1 1 2 | 2 5 5 1 | 42 55 | (-) 5442 | 0.013955 |
| 3 1 1 2 | 2 6 4 1 | 32 56 | (-) 5532 | 0.004768 |
| 3 1 1 2 | 2 7 5 1 | 42 57 | (-) 5642 | 0.008930 |
| 3 1 1 2 | 2 10 4 2 | 32 81 | (-) 8032 | -0.006886 |
| 3 1 1 2 | 2 10 5 2 | 42 81 | (-) 8042 | 0.003537 |
| 3 1 1 2 | 2 11 5 2 | 42 82 | (-) 8142 | -0.005287 |
| 3 1 1 2 | 2 12 4 2 | 32 83 | (-) 8232 | -0.007170 |
| 3 1 1 2 | 2 12 5 2 | 42 83 | (-) 8242 | 0.005209 |
| 3 1 1 2 | 2 16 5 2 | 42 87 | (-) 8642 | -0.004551 |
| 1 1 3 2 | 3 5 2 1 | 82 55 | (-) 5482 | 0.005266 |
| 1 1 3 2 | 20 5 2 1 | 99 55 | (-) 5499 | 0.003547 |
| 1 1 3 2 | 17 7 1 1 | 75 57 | (-) 5675 | 0.004798 |
| 1 1 3 2 | 18 7 2 1 | 97 57 | (-) 5697 | -0.003547 |
| 1 1 3 2 | 17 9 1 2 | 75 80 | (-) 7975 | -0.005177 |
| 1 1 3 2 | 17 10 1 2 | 75 81 | (-) 8075 | -0.004024 |
| 1 1 3 2 | 17 11 1 2 | 75 82 | (-) 8175 | -0.008491 |
| 1 1 3 2 | 14 12 1 2 | 72 83 | (+) 8272 | -0.004857 |
| 1 1 3 2 | 14 12 1 2 | 72 83 | (-) 8272 | -0.005177 |
| 1 1 3 2 | 15 12 1 2 | 73 83 | (+) 8273 | -0.005194 |
| 1 1 3 2 | 15 12 1 2 | 73 83 | (-) 8273 | -0.004024 |
| 1 1 3 2 | 16 12 1 2 | 74 83 | (+) 8274 | -0.007086 |
| 1 1 3 2 | 16 12 1 2 | 74 83 | (-) 8274 | -0.008491 |
| 1 1 3 2 | 19 12 1 2 | 77 83 | (-) 8277 | 0.003644 |
| 1 1 3 2 | 20 12 1 2 | 78 83 | (-) 8278 | 0.004337 |
| 1 1 3 2 | 21 12 1 2 | 79 83 | (-) 8279 | -0.007431 |
| 1 1 3 2 | 3 12 2 2 | 82 83 | (-) 8282 | 0.004014 |
| 1 1 3 2 | 4 12 2 2 | 83 83 | (-) 8283 | 0.003742 |
| 1 1 3 2 | 20 12 2 2 | 99 83 | (-) 8299 | 0.004798 |
| 1 1 3 2 | 17 14 1 2 | 75 85 | (-) 8475 | 0.003644 |
| 1 1 3 2 | 17 15 1 2 | 75 86 | (-) 8575 | 0.004337 |
| 1 1 3 2 | 17 16 1 2 | 75 87 | (+) 8675 | 0.005564 |
| 1 1 3 2 | 17 16 1 2 | 75 87 | (-) 8675 | -0.007431 |
| 1 1 3 2 | 15 19 1 2 | 73 90 | (+) 8973 | -0.004233 |
| 1 1 3 2 | 16 19 1 2 | 74 90 | (+) 8974 | -0.003707 |
| 1 1 3 2 | 17 19 1 2 | 75 90 | (-) 8975 | -0.004014 |
| 1 1 3 2 | 18 19 1 2 | 76 90 | (+) 8976 | -0.003723 |
| 1 1 3 2 | 18 19 2 2 | 97 90 | (-) 8997 | 0.005266 |
| 1 1 3 2 | 17 20 1 2 | 75 91 | (-) 9075 | 0.003742 |
| 4 1 1 1 | 2 14 1 4 | 2 77 | (+) 14562 | -0.006157 |
| 4 1 1 1 | 2 14 1 4 | 2 77 | (-) 14562 | -0.011866 |
| 4 1 1 1 | 3 14 1 4 | 3 77 | (-) 14563 | 0.007101 |
| 4 1 1 1 | 4 14 2 4 | 8 77 | (-) 14568 | -0.003884 |
| 4 1 1 1 | 1 15 4 4 | 13 78 | (+) 14633 | 0.005909 |
| 4 1 1 1 | 1 15 4 4 | 13 78 | (-) 14633 | 0.003981 |
| 4 1 1 1 | 4 15 4 4 | 16 78 | (-) 14636 | 0.009176 |
| 4 1 1 1 | 1 17 5 4 | 17 80 | (-) 14757 | 0.006304 |
| 4 1 1 1 | 1 6 5 5 | 17 90 | (-) 15357 | -0.004429 |
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.005346 |
| 3 1 2 1 | 7 12 1 4 | 27 75 | (-) 14467 | -0.004567 |
| 3 1 2 1 | 1 14 1 4 | 21 77 | (-) 14581 | -0.005882 |
| 3 1 2 1 | 2 14 1 4 | 22 77 | (+) 14582 | -0.005878 |
| 3 1 2 1 | 3 14 1 4 | 23 77 | (+) 14583 | 0.004671 |
| 3 1 2 1 | 3 14 1 4 | 23 77 | (-) 14583 | 0.012044 |
| 3 1 2 1 | 5 14 1 4 | 25 77 | (-) 14585 | -0.005586 |
| 3 1 2 1 | 10 14 1 4 | 30 77 | (-) 14590 | 0.006177 |
| 3 1 2 1 | 7 17 2 4 | 37 80 | (-) 14777 | 0.008936 |
| 3 1 2 1 | 6 1 1 5 | 26 85 | (-) 15066 | 0.005528 |
| 3 1 2 1 | 9 1 1 5 | 29 85 | (-) 15069 | -0.003996 |
| 3 1 2 1 | 7 5 1 5 | 27 89 | (-) 15307 | -0.004411 |
| 2 1 3 1 | 6 11 2 4 | 56 74 | (-) 14436 | -0.003797 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | (-) 14486 | 0.005096 |
| 2 1 3 1 | 7 12 1 4 | 47 75 | (+) 14487 | 0.004090 |
| 2 1 3 1 | 7 12 1 4 | 47 75 | (-) 14487 | -0.007901 |
| 2 1 3 1 | 10 13 2 4 | 60 76 | (-) 14560 | 0.005247 |
| 2 1 3 1 | 1 14 2 4 | 51 77 | (-) 14611 | 0.013202 |
| 2 1 3 1 | 3 14 2 4 | 53 77 | (-) 14613 | 0.005684 |
| 2 1 3 1 | 6 14 2 4 | 56 77 | (-) 14616 | -0.005788 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | (+) 14726 | -0.003704 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | (-) 14726 | 0.005000 |
| 2 1 3 1 | 7 16 1 4 | 47 79 | (+) 14727 | -0.003613 |
| 2 1 3 1 | 7 16 1 4 | 47 79 | (-) 14727 | 0.005278 |
| 2 1 3 1 | 9 16 1 4 | 49 79 | (-) 14729 | 0.006144 |
| 4 2 1 2 | 4 8 4 2 | 16 123 | (-) 17336 | -0.003797 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.005346 |
| 4 2 1 2 | 3 9 2 2 | 7 124 | (-) 17387 | -0.004567 |
| 4 2 1 2 | 4 10 5 2 | 20 125 | (-) 17460 | 0.005247 |
| 3 2 2 2 | 2 10 1 2 | 22 125 | (+) 17462 | 0.006157 |
| 3 2 2 2 | 2 10 1 2 | 22 125 | (-) 17462 | 0.011866 |
| 3 2 2 2 | 3 10 1 2 | 23 125 | (-) 17463 | 0.007101 |
| 3 2 2 2 | 8 10 1 2 | 28 125 | (-) 17468 | 0.003884 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | (-) 17366 | 0.005096 |
| 2 2 3 2 | 7 8 1 2 | 47 123 | (-) 17367 | -0.007901 |
| 2 2 3 2 | 1 10 1 2 | 41 125 | (-) 17481 | -0.005882 |
| 2 2 3 2 | 2 10 1 2 | 42 125 | (+) 17482 | -0.005878 |
| 2 2 3 2 | 3 10 1 2 | 43 125 | (+) 17483 | -0.004671 |
| 2 2 3 2 | 3 10 1 2 | 43 125 | (-) 17483 | -0.012044 |
| 2 2 3 2 | 5 10 1 2 | 45 125 | (-) 17485 | -0.005586 |
| 2 2 3 2 | 10 10 1 2 | 50 125 | (-) 17490 | -0.006177 |
| 4 3 1 3 | 3 1 3 1 | 11 126 | (+) 17511 | -0.004090 |
| 4 3 1 3 | 1 1 4 1 | 13 126 | (-) 17513 | 0.003981 |
| 4 3 1 3 | 4 1 4 1 | 16 126 | (-) 17516 | 0.009176 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | (+) 17626 | -0.003704 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | (-) 17626 | 0.005000 |
| 4 3 1 3 | 3 3 2 1 | 7 128 | (+) 17627 | -0.003613 |
| 4 3 1 3 | 3 3 2 1 | 7 128 | (-) 17627 | 0.005278 |
| 4 3 1 3 | 1 3 3 1 | 9 128 | (-) 17629 | 0.006144 |
| 4 3 1 3 | 1 3 5 2 | 17 138 | (-) 18237 | -0.004429 |
| 3 3 2 3 | 1 1 2 1 | 31 126 | (-) 17531 | 0.013202 |
| 3 3 2 3 | 3 1 2 1 | 33 126 | (-) 17533 | 0.005684 |
| 3 3 2 3 | 6 1 2 1 | 36 126 | (-) 17536 | -0.005788 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | (+) 17657 | -0.005909 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | (-) 17657 | 0.008936 |
| 3 3 2 3 | 6 8 1 1 | 26 133 | (-) 17946 | 0.005528 |
| 3 3 2 3 | 9 8 1 1 | 29 133 | (-) 17949 | -0.003996 |
| 2 3 3 3 | 7 3 2 1 | 57 128 | (-) 17677 | 0.006304 |
| 2 3 3 3 | 7 2 1 2 | 47 137 | (-) 18207 | -0.004411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.199224
Printed all double excitations greater than 0.003520
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= 0.640102
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.593878 16.160234
2 0.615170 16.739618
3 0.640102 17.418060
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.177507834218204
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0126 %
Double Excitation Contribution (+/-): 0.1685 % / 0.8189 %
||T1||/||T2|| : 10.0138
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.689444 |
| 3 2 | 1 2 | 31 | | 0.689444 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.022979 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.022979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.199010
Printed all double excitations greater than 0.019874
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7396 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7402 %
Double Excitation Contribution (+/-): 0.1891 % / 1.0707 %
||T1||/||T2|| : 8.8532
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | -0.696507 |
| 3 2 | 1 2 | 31 | | 0.696507 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.028998 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.028998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.198736
Printed all double excitations greater than 0.022448
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2257 %
Double Excitation Contribution (+/-): 0.1196 % / 0.6547 %
||T1||/||T2|| : 11.3200
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 52 | | 0.688377 |
| 3 2 | 2 2 | 32 | | 0.688377 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 32 31 | (-) 3032 | -0.004996 |
| 3 2 1 1 | 1 2 4 4 | 31 32 | (-) 3131 | 0.004996 |
| 3 2 1 1 | 2 2 5 4 | 42 32 | (-) 3142 | -0.005516 |
| 3 2 1 1 | 2 2 4 5 | 32 42 | (-) 4132 | 0.005516 |
| 1 2 3 1 | 15 2 1 4 | 73 32 | (-) 3173 | 0.006886 |
| 1 2 3 1 | 17 2 1 4 | 75 32 | (-) 3175 | -0.007170 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | (+) 3197 | -0.004294 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | 0.016936 |
| 1 2 3 1 | 19 2 2 4 | 98 32 | (-) 3198 | -0.004768 |
| 1 2 3 1 | 15 2 1 5 | 73 42 | (-) 4173 | -0.003537 |
| 1 2 3 1 | 16 2 1 5 | 74 42 | (-) 4174 | 0.005287 |
| 1 2 3 1 | 17 2 1 5 | 75 42 | (-) 4175 | 0.005209 |
| 1 2 3 1 | 21 2 1 5 | 79 42 | (-) 4179 | 0.004551 |
| 1 2 3 1 | 18 2 2 5 | 97 42 | (+) 4197 | 0.004572 |
| 1 2 3 1 | 18 2 2 5 | 97 42 | (-) 4197 | -0.013955 |
| 1 2 3 1 | 20 2 2 5 | 99 42 | (-) 4199 | -0.008930 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | (+) 5432 | -0.004294 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | -0.016936 |
| 3 1 1 2 | 2 5 5 1 | 42 55 | (+) 5442 | 0.004572 |
| 3 1 1 2 | 2 5 5 1 | 42 55 | (-) 5442 | 0.013955 |
| 3 1 1 2 | 2 6 4 1 | 32 56 | (-) 5532 | 0.004768 |
| 3 1 1 2 | 2 7 5 1 | 42 57 | (-) 5642 | 0.008930 |
| 3 1 1 2 | 2 10 4 2 | 32 81 | (-) 8032 | -0.006886 |
| 3 1 1 2 | 2 10 5 2 | 42 81 | (-) 8042 | 0.003537 |
| 3 1 1 2 | 2 11 5 2 | 42 82 | (-) 8142 | -0.005287 |
| 3 1 1 2 | 2 12 4 2 | 32 83 | (-) 8232 | -0.007170 |
| 3 1 1 2 | 2 12 5 2 | 42 83 | (-) 8242 | 0.005209 |
| 3 1 1 2 | 2 16 5 2 | 42 87 | (-) 8642 | -0.004551 |
| 1 1 3 2 | 3 5 2 1 | 82 55 | (-) 5482 | 0.005266 |
| 1 1 3 2 | 20 5 2 1 | 99 55 | (-) 5499 | 0.003547 |
| 1 1 3 2 | 17 7 1 1 | 75 57 | (-) 5675 | 0.004798 |
| 1 1 3 2 | 18 7 2 1 | 97 57 | (-) 5697 | -0.003547 |
| 1 1 3 2 | 17 9 1 2 | 75 80 | (-) 7975 | -0.005177 |
| 1 1 3 2 | 17 10 1 2 | 75 81 | (-) 8075 | -0.004024 |
| 1 1 3 2 | 17 11 1 2 | 75 82 | (-) 8175 | -0.008491 |
| 1 1 3 2 | 14 12 1 2 | 72 83 | (+) 8272 | -0.004857 |
| 1 1 3 2 | 14 12 1 2 | 72 83 | (-) 8272 | -0.005177 |
| 1 1 3 2 | 15 12 1 2 | 73 83 | (+) 8273 | -0.005194 |
| 1 1 3 2 | 15 12 1 2 | 73 83 | (-) 8273 | -0.004024 |
| 1 1 3 2 | 16 12 1 2 | 74 83 | (+) 8274 | -0.007086 |
| 1 1 3 2 | 16 12 1 2 | 74 83 | (-) 8274 | -0.008491 |
| 1 1 3 2 | 19 12 1 2 | 77 83 | (-) 8277 | 0.003644 |
| 1 1 3 2 | 20 12 1 2 | 78 83 | (-) 8278 | 0.004337 |
| 1 1 3 2 | 21 12 1 2 | 79 83 | (-) 8279 | -0.007431 |
| 1 1 3 2 | 3 12 2 2 | 82 83 | (-) 8282 | 0.004014 |
| 1 1 3 2 | 4 12 2 2 | 83 83 | (-) 8283 | 0.003742 |
| 1 1 3 2 | 20 12 2 2 | 99 83 | (-) 8299 | 0.004798 |
| 1 1 3 2 | 17 14 1 2 | 75 85 | (-) 8475 | 0.003644 |
| 1 1 3 2 | 17 15 1 2 | 75 86 | (-) 8575 | 0.004337 |
| 1 1 3 2 | 17 16 1 2 | 75 87 | (+) 8675 | 0.005564 |
| 1 1 3 2 | 17 16 1 2 | 75 87 | (-) 8675 | -0.007431 |
| 1 1 3 2 | 15 19 1 2 | 73 90 | (+) 8973 | -0.004233 |
| 1 1 3 2 | 16 19 1 2 | 74 90 | (+) 8974 | -0.003707 |
| 1 1 3 2 | 17 19 1 2 | 75 90 | (-) 8975 | -0.004014 |
| 1 1 3 2 | 18 19 1 2 | 76 90 | (+) 8976 | -0.003723 |
| 1 1 3 2 | 18 19 2 2 | 97 90 | (-) 8997 | 0.005266 |
| 1 1 3 2 | 17 20 1 2 | 75 91 | (-) 9075 | 0.003742 |
| 4 1 1 1 | 2 14 1 4 | 2 77 | (+) 14562 | -0.006157 |
| 4 1 1 1 | 2 14 1 4 | 2 77 | (-) 14562 | -0.011866 |
| 4 1 1 1 | 3 14 1 4 | 3 77 | (-) 14563 | 0.007101 |
| 4 1 1 1 | 4 14 2 4 | 8 77 | (-) 14568 | -0.003884 |
| 4 1 1 1 | 1 15 4 4 | 13 78 | (+) 14633 | 0.005909 |
| 4 1 1 1 | 1 15 4 4 | 13 78 | (-) 14633 | 0.003981 |
| 4 1 1 1 | 4 15 4 4 | 16 78 | (-) 14636 | 0.009176 |
| 4 1 1 1 | 1 17 5 4 | 17 80 | (-) 14757 | 0.006304 |
| 4 1 1 1 | 1 6 5 5 | 17 90 | (-) 15357 | -0.004429 |
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.005346 |
| 3 1 2 1 | 7 12 1 4 | 27 75 | (-) 14467 | -0.004567 |
| 3 1 2 1 | 1 14 1 4 | 21 77 | (-) 14581 | -0.005882 |
| 3 1 2 1 | 2 14 1 4 | 22 77 | (+) 14582 | -0.005878 |
| 3 1 2 1 | 3 14 1 4 | 23 77 | (+) 14583 | 0.004671 |
| 3 1 2 1 | 3 14 1 4 | 23 77 | (-) 14583 | 0.012044 |
| 3 1 2 1 | 5 14 1 4 | 25 77 | (-) 14585 | -0.005586 |
| 3 1 2 1 | 10 14 1 4 | 30 77 | (-) 14590 | 0.006177 |
| 3 1 2 1 | 7 17 2 4 | 37 80 | (-) 14777 | 0.008936 |
| 3 1 2 1 | 6 1 1 5 | 26 85 | (-) 15066 | 0.005528 |
| 3 1 2 1 | 9 1 1 5 | 29 85 | (-) 15069 | -0.003996 |
| 3 1 2 1 | 7 5 1 5 | 27 89 | (-) 15307 | -0.004411 |
| 2 1 3 1 | 6 11 2 4 | 56 74 | (-) 14436 | -0.003797 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | (-) 14486 | 0.005096 |
| 2 1 3 1 | 7 12 1 4 | 47 75 | (+) 14487 | 0.004090 |
| 2 1 3 1 | 7 12 1 4 | 47 75 | (-) 14487 | -0.007901 |
| 2 1 3 1 | 10 13 2 4 | 60 76 | (-) 14560 | 0.005247 |
| 2 1 3 1 | 1 14 2 4 | 51 77 | (-) 14611 | 0.013202 |
| 2 1 3 1 | 3 14 2 4 | 53 77 | (-) 14613 | 0.005684 |
| 2 1 3 1 | 6 14 2 4 | 56 77 | (-) 14616 | -0.005788 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | (+) 14726 | -0.003704 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | (-) 14726 | 0.005000 |
| 2 1 3 1 | 7 16 1 4 | 47 79 | (+) 14727 | -0.003613 |
| 2 1 3 1 | 7 16 1 4 | 47 79 | (-) 14727 | 0.005278 |
| 2 1 3 1 | 9 16 1 4 | 49 79 | (-) 14729 | 0.006144 |
| 4 2 1 2 | 4 8 4 2 | 16 123 | (-) 17336 | -0.003797 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.005346 |
| 4 2 1 2 | 3 9 2 2 | 7 124 | (-) 17387 | -0.004567 |
| 4 2 1 2 | 4 10 5 2 | 20 125 | (-) 17460 | 0.005247 |
| 3 2 2 2 | 2 10 1 2 | 22 125 | (+) 17462 | 0.006157 |
| 3 2 2 2 | 2 10 1 2 | 22 125 | (-) 17462 | 0.011866 |
| 3 2 2 2 | 3 10 1 2 | 23 125 | (-) 17463 | 0.007101 |
| 3 2 2 2 | 8 10 1 2 | 28 125 | (-) 17468 | 0.003884 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | (-) 17366 | 0.005096 |
| 2 2 3 2 | 7 8 1 2 | 47 123 | (-) 17367 | -0.007901 |
| 2 2 3 2 | 1 10 1 2 | 41 125 | (-) 17481 | -0.005882 |
| 2 2 3 2 | 2 10 1 2 | 42 125 | (+) 17482 | -0.005878 |
| 2 2 3 2 | 3 10 1 2 | 43 125 | (+) 17483 | -0.004671 |
| 2 2 3 2 | 3 10 1 2 | 43 125 | (-) 17483 | -0.012044 |
| 2 2 3 2 | 5 10 1 2 | 45 125 | (-) 17485 | -0.005586 |
| 2 2 3 2 | 10 10 1 2 | 50 125 | (-) 17490 | -0.006177 |
| 4 3 1 3 | 3 1 3 1 | 11 126 | (+) 17511 | -0.004090 |
| 4 3 1 3 | 1 1 4 1 | 13 126 | (-) 17513 | 0.003981 |
| 4 3 1 3 | 4 1 4 1 | 16 126 | (-) 17516 | 0.009176 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | (+) 17626 | -0.003704 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | (-) 17626 | 0.005000 |
| 4 3 1 3 | 3 3 2 1 | 7 128 | (+) 17627 | -0.003613 |
| 4 3 1 3 | 3 3 2 1 | 7 128 | (-) 17627 | 0.005278 |
| 4 3 1 3 | 1 3 3 1 | 9 128 | (-) 17629 | 0.006144 |
| 4 3 1 3 | 1 3 5 2 | 17 138 | (-) 18237 | -0.004429 |
| 3 3 2 3 | 1 1 2 1 | 31 126 | (-) 17531 | 0.013202 |
| 3 3 2 3 | 3 1 2 1 | 33 126 | (-) 17533 | 0.005684 |
| 3 3 2 3 | 6 1 2 1 | 36 126 | (-) 17536 | -0.005788 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | (+) 17657 | -0.005909 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | (-) 17657 | 0.008936 |
| 3 3 2 3 | 6 8 1 1 | 26 133 | (-) 17946 | 0.005528 |
| 3 3 2 3 | 9 8 1 1 | 29 133 | (-) 17949 | -0.003996 |
| 2 3 3 3 | 7 3 2 1 | 57 128 | (-) 17677 | 0.006304 |
| 2 3 3 3 | 7 2 1 2 | 47 137 | (-) 18207 | -0.004411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.199224
Printed all double excitations greater than 0.003520
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= 0.615170
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.593880 16.160304
2 0.615194 16.740293
Converged root to diff. -0.000025 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.202415336515685
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0126 %
Double Excitation Contribution (+/-): 0.1685 % / 0.8189 %
||T1||/||T2|| : 10.0138
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.689444 |
| 3 2 | 1 2 | 31 | | 0.689444 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.022979 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.022979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.199010
Printed all double excitations greater than 0.019874
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7418 %
Double Excitation Contribution (+/-): 0.1889 % / 1.0693 %
||T1||/||T2|| : 8.8587
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | -0.696513 |
| 3 2 | 1 2 | 31 | | 0.696513 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.028978 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.028978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.198738
Printed all double excitations greater than 0.022434
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.593880
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.593918 16.161321
Converged root to diff. -0.000037 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.223692144655388
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0145 %
Double Excitation Contribution (+/-): 0.1681 % / 0.8174 %
||T1||/||T2|| : 10.0236
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.689453 |
| 3 2 | 1 2 | 31 | | 0.689453 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.022942 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.022942 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.199012
Printed all double excitations greater than 0.019854
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -459.5437868628
Total MP2 energy: -459.7915476414
Total CC2 energy: -459.7923044253
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5858321 | 15.94130 | 128575.289 | 96.06 |
| ^1A1 | 2 | 0.6178444 | 16.81240 | 135601.181 | 98.01 |
| ^1A1 | 3 | 0.6634532 | 18.05348 | 145611.136 | 97.25 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5602238 | 15.24447 | 122954.911 | 99.41 |
| ^3A1 | 2 | 0.5825863 | 15.85298 | 127862.910 | 99.03 |
| ^3A1 | 3 | 0.5982849 | 16.28016 | 131308.357 | 99.38 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3946416 | 10.73875 | 86613.828 | 97.27 |
| ^1B1 | 2 | 0.4997153 | 13.59795 | 109674.830 | 97.78 |
| ^1B1 | 3 | 0.6048605 | 16.45909 | 132751.531 | 97.34 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3840586 | 10.45077 | 84291.126 | 99.17 |
| ^3B1 | 2 | 0.4562625 | 12.41553 | 100138.048 | 99.47 |
| ^3B1 | 3 | 0.5868980 | 15.97031 | 128809.214 | 99.25 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3946416 | 10.73875 | 86613.828 | 97.27 |
| ^1B2 | 2 | 0.4997153 | 13.59795 | 109674.830 | 97.78 |
| ^1B2 | 3 | 0.6048605 | 16.45909 | 132751.531 | 97.34 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3840586 | 10.45077 | 84291.126 | 99.17 |
| ^3B2 | 2 | 0.4562625 | 12.41553 | 100138.048 | 99.47 |
| ^3B2 | 3 | 0.5868980 | 15.97031 | 128809.214 | 99.25 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6178445 | 16.81240 | 135601.197 | 97.59 |
| ^1A2 | 2 | 0.6204988 | 16.88463 | 136183.735 | 97.71 |
| ^1A2 | 3 | 0.6776614 | 18.44010 | 148729.478 | 97.95 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5982856 | 16.28018 | 131308.520 | 99.38 |
| ^3A2 | 2 | 0.6223165 | 16.93409 | 136582.690 | 99.28 |
| ^3A2 | 3 | 0.6443379 | 17.53333 | 141415.824 | 99.54 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.2064722984
2 ^1A1 -459.1744599774
3 ^1A1 -459.1288512670
1 ^3A1 -459.2320806257
2 ^3A1 -459.2097181358
3 ^3A1 -459.1940195223
1 ^1B1 -459.3976627844
2 ^1B1 -459.2925891256
3 ^1B1 -459.1874439393
1 ^3B1 -459.4082457929
2 ^3B1 -459.3360419006
3 ^3B1 -459.2054064589
1 ^1B2 -459.3976627844
2 ^1B2 -459.2925891256
3 ^1B2 -459.1874439393
1 ^3B2 -459.4082457929
2 ^3B2 -459.3360419006
3 ^3B2 -459.2054064589
1 ^1A2 -459.1744599076
2 ^1A2 -459.1718056688
3 ^1A2 -459.1146430532
1 ^3A2 -459.1940187794
2 ^3A2 -459.1699878924
3 ^3A2 -459.1479665155
Total SCF energy: -459.5437868628
Total RSTAR energy: -459.7923044253
Total CCSD energy: -459.8096269934
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5787226 | 15.74784 | 127014.938 | 94.24 |
| ^1A1 | 2 | 0.6129823 | 16.68010 | 134534.060 | 96.95 |
| ^1A1 | 3 | 0.6558228 | 17.84585 | 143936.469 | 95.40 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5574254 | 15.16832 | 122340.731 | 99.11 |
| ^3A1 | 2 | 0.5770723 | 15.70294 | 126652.730 | 98.73 |
| ^3A1 | 3 | 0.5952130 | 16.19657 | 130634.162 | 99.15 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3929193 | 10.69188 | 86235.817 | 96.47 |
| ^1B1 | 2 | 0.4954182 | 13.48102 | 108731.733 | 96.66 |
| ^1B1 | 3 | 0.5995609 | 16.31488 | 131588.400 | 96.02 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3824706 | 10.40755 | 83942.587 | 99.00 |
| ^3B1 | 2 | 0.4533276 | 12.33567 | 99493.917 | 99.27 |
| ^3B1 | 3 | 0.5828227 | 15.85941 | 127914.801 | 98.97 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3929193 | 10.69188 | 86235.817 | 96.47 |
| ^1B2 | 2 | 0.4954182 | 13.48102 | 108731.733 | 96.66 |
| ^1B2 | 3 | 0.5995609 | 16.31488 | 131588.400 | 96.02 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3824706 | 10.40755 | 83942.587 | 99.00 |
| ^3B2 | 2 | 0.4533276 | 12.33567 | 99493.917 | 99.27 |
| ^3B2 | 3 | 0.5828227 | 15.85941 | 127914.801 | 98.97 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6129820 | 16.68009 | 134534.006 | 96.29 |
| ^1A2 | 2 | 0.6153948 | 16.74575 | 135063.554 | 96.48 |
| ^1A2 | 3 | 0.6701887 | 18.23676 | 147089.415 | 96.56 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5952133 | 16.19658 | 130634.222 | 99.15 |
| ^3A2 | 2 | 0.6166498 | 16.77989 | 135338.989 | 98.93 |
| ^3A2 | 3 | 0.6401536 | 17.41947 | 140497.481 | 99.30 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.2309043474
2 ^1A1 -459.1966447066
3 ^1A1 -459.1538041806
1 ^3A1 -459.2522016042
2 ^3A1 -459.2325546910
3 ^3A1 -459.2144139511
1 ^1B1 -459.4167076979
2 ^1B1 -459.3142087629
3 ^1B1 -459.2100661242
1 ^3B1 -459.4271564230
2 ^3B1 -459.3562993478
3 ^3B1 -459.2268042699
1 ^1B2 -459.4167076979
2 ^1B2 -459.3142087629
3 ^1B2 -459.2100661242
1 ^3B2 -459.4271564230
2 ^3B2 -459.3562993478
3 ^3B2 -459.2268042699
1 ^1A2 -459.1966449544
2 ^1A2 -459.1942321567
3 ^1A2 -459.1394382991
1 ^3A2 -459.2144136775
2 ^3A2 -459.1929771801
3 ^3A2 -459.1694733611
Total SCF energy: -459.5437868628
Total RSTAR energy: -459.8096269934
Total CC3 energy: -459.8176097969
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5759788 | 15.67318 | 126412.743 | 92.83 |
| ^1A1 | 2 | 0.6111390 | 16.62994 | 134129.508 | 96.47 |
| ^1A1 | 3 | 0.6537361 | 17.78907 | 143478.495 | 94.56 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5563976 | 15.14035 | 122115.150 | 98.88 |
| ^3A1 | 2 | 0.5755848 | 15.66246 | 126326.268 | 98.47 |
| ^3A1 | 3 | 0.5939168 | 16.16130 | 130349.678 | 99.01 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3911038 | 10.64248 | 85837.359 | 95.86 |
| ^1B1 | 2 | 0.4940929 | 13.44495 | 108440.866 | 96.26 |
| ^1B1 | 3 | 0.5975708 | 16.26073 | 131151.633 | 95.38 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3810525 | 10.36897 | 83631.356 | 98.81 |
| ^3B1 | 2 | 0.4528631 | 12.32303 | 99391.965 | 99.18 |
| ^3B1 | 3 | 0.5813758 | 15.82004 | 127597.246 | 98.79 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3911038 | 10.64248 | 85837.359 | 95.86 |
| ^1B2 | 2 | 0.4940929 | 13.44495 | 108440.866 | 96.26 |
| ^1B2 | 3 | 0.5975708 | 16.26073 | 131151.633 | 95.38 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3810525 | 10.36897 | 83631.356 | 98.81 |
| ^3B2 | 2 | 0.4528631 | 12.32303 | 99391.965 | 99.18 |
| ^3B2 | 3 | 0.5813758 | 15.82004 | 127597.246 | 98.79 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6111379 | 16.62991 | 134129.259 | 95.70 |
| ^1A2 | 2 | 0.6137217 | 16.70022 | 134696.344 | 95.93 |
| ^1A2 | 3 | 0.6696048 | 18.22087 | 146961.274 | 96.23 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5939177 | 16.16132 | 130349.857 | 99.01 |
| ^3A2 | 2 | 0.6151945 | 16.74029 | 135019.576 | 98.74 |
| ^3A2 | 3 | 0.6401020 | 17.41806 | 140486.141 | 99.23 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.2416309551
2 ^1A1 -459.2064707838
3 ^1A1 -459.1638736651
1 ^3A1 -459.2612122298
2 ^3A1 -459.2420249617
3 ^3A1 -459.2236929567
1 ^1B1 -459.4265060076
2 ^1B1 -459.3235168518
3 ^1B1 -459.2200389826
1 ^3B1 -459.4365572981
2 ^3B1 -459.3647466790
3 ^3B1 -459.2362339623
1 ^1B2 -459.4265060076
2 ^1B2 -459.3235168518
3 ^1B2 -459.2200389826
1 ^3B2 -459.4365572981
2 ^3B2 -459.3647466790
3 ^3B2 -459.2362339623
1 ^1A2 -459.2064719183
2 ^1A2 -459.2038880896
3 ^1A2 -459.1480049559
1 ^3A2 -459.2236921447
2 ^3A2 -459.2024153365
3 ^3A2 -459.1775078342
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 3905.784 991.527
Date and time (Linux) : Thu Jan 16 09:13:12 2020
Host name : nazare094.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 1 hour 5 minutes 6 seconds
Total wall time used in DALTON: 16 minutes 32 seconds
Date and time (Linux) : Thu Jan 16 09:13:12 2020
Host name : nazare094.cluster
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