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BSE-PES/Data/diatomics/HCl/TZ-FC/hcl_hcl-17.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 08:30:31 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-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
5 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-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 1.700
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 1.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 1 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-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 0.04762259 Isotope 1
1 : 0.00000000 0.00000000 -1.65237741 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 -1.6523774124
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0476225876
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 : 0.899601 0.000000
Max interatomic separation is 0.8996 Angstrom ( 1.7000 Bohr)
between atoms 2 and 1, "Cl " and "H ".
Min HX interatomic separation is 0.8996 Angstrom ( 1.7000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: Cl H 0.899601
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 0.792767 0.000000 1.000000 0.000000
IC 0.792767 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 637487.44 MHz ( 21.264292 cm-1)
@ Nuclear repulsion energy : 10.000000000000 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 -0.84279342 -2.14216707 -7.14550021
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 0.23 seconds
Total CPU time used in HERMIT: 0.27 seconds
Total wall time used in HERMIT: 0.10 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
-104.884703 -10.702401 -8.074881 -2.594948 -0.673588
-0.256542 -0.222224 -0.052232 -0.014629
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 08:30:31 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
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 18 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -459.704656844 1.98D+00 -4.60D+02 5 2 2 0
Virial theorem: -V/T = 2.001429
@ MULPOP H 0.28; Cl -0.28;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -459.908703753 4.15D-01 -2.04D-01 5 2 2 0
Virial theorem: -V/T = 1.996124
@ MULPOP H 0.16; Cl -0.16;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -459.920091281 1.06D-01 -1.14D-02 5 2 2 0
Virial theorem: -V/T = 1.997421
@ MULPOP H 0.15; Cl -0.15;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -459.921204005 2.20D-02 -1.11D-03 5 2 2 0
Virial theorem: -V/T = 1.997174
@ MULPOP H 0.16; Cl -0.16;
-----------------------------------------------------------------------------
@ 5 -459.921271683 2.46D-03 -6.77D-05 5 2 2 0
Virial theorem: -V/T = 1.997177
@ MULPOP H 0.17; Cl -0.17;
-----------------------------------------------------------------------------
@ 6 -459.921272538 2.55D-04 -8.55D-07 5 2 2 0
Virial theorem: -V/T = 1.997179
@ MULPOP H 0.17; Cl -0.17;
-----------------------------------------------------------------------------
@ 7 -459.921272546 2.60D-05 -7.92D-09 5 2 2 0
Virial theorem: -V/T = 1.997179
@ MULPOP H 0.17; Cl -0.17;
-----------------------------------------------------------------------------
@ 8 -459.921272546 7.28D-06 -8.74D-11 5 2 2 0
Virial theorem: -V/T = 1.997179
@ MULPOP H 0.17; Cl -0.17;
-----------------------------------------------------------------------------
@ 9 -459.921272546 2.08D-06 -7.39D-12 5 2 2 0
Virial theorem: -V/T = 1.997179
@ MULPOP H 0.17; Cl -0.17;
-----------------------------------------------------------------------------
@ 10 -459.921272546 3.83D-07 -5.12D-13 5 2 2 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -459.921272545756 3.83D-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 -104.81723892 -10.56372162 -8.03495243 -1.22537018 -0.69388453
0.15548410 0.32093901 0.40785625 0.64544268 0.65013577
1.02130332 1.46314140 1.56894315 1.88673791 2.22413985
2.34719293 2.50312376 2.89750833 3.77933480 3.90943886
4.20931326 4.60745645 5.43007951 6.87455917 8.77004439
2 B1 -8.02528603 -0.48677080 0.42716892 0.58320872 1.19646566
1.72777845 2.15943382 2.39878666 2.74334506 4.04716177
4.38622786 5.21677728
3 B2 -8.02528603 -0.48677080 0.42716892 0.58320872 1.19646566
1.72777845 2.15943382 2.39878666 2.74334506 4.04716177
4.38622786 5.21677728
4 A2 0.65013577 2.22413985 2.34719293 3.90943886
E(LUMO) : 0.15548410 au (symmetry 1)
- E(HOMO) : -0.48677080 au (symmetry 3)
------------------------------------------
gap : 0.64225490 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.106 0.026
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -459.921272545756
@ Nuclear repulsion: 10.000000000000
@ Electronic energy: -469.921272545756
@ Final gradient norm: 0.000000382506
Date and time (Linux) : Thu Jan 16 08:30:31 2020
Host name : nazare094.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 16Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :s -0.0000 0.0031 0.0115 -0.7629 0.7148 0.2246 0.0976
2 H :s -0.0001 -0.0028 -0.0042 0.2935 -0.1500 0.2455 2.2195
3 H :s 0.0000 -0.0001 -0.0035 0.2807 -0.2507 3.0122 0.6843
4 H :pz -0.0000 0.0003 0.0021 -0.0259 0.0152 0.0018 0.0272
5 H :pz -0.0001 -0.0004 0.0014 0.0014 -0.0067 0.3255 0.2585
6 H :dxx -0.0000 -0.0002 -0.0004 0.0009 -0.0039 0.0207 -0.0579
7 H :dyy -0.0000 -0.0002 -0.0004 0.0009 -0.0039 0.0207 -0.0579
8 H :dzz -0.0000 0.0001 0.0009 -0.0047 -0.0007 0.0406 -0.0469
9 Cl :s -1.0000 -0.0008 -0.0003 0.0028 -0.0007 0.0086 -0.0107
10 Cl :s 0.0002 0.9947 -0.0071 0.0311 -0.0108 0.0344 -0.0742
11 Cl :s 0.0007 -0.0080 0.0019 -0.8248 -0.4158 -0.2142 -0.2652
12 Cl :s 0.0000 0.0066 0.0007 -0.0131 0.0149 0.2625 0.0066
13 Cl :s -0.0003 -0.0055 -0.0026 0.0903 -0.2091 -3.6419 -1.8679
14 Cl :pz -0.0000 -0.0072 -1.0064 -0.0300 0.0530 -0.0320 -0.0908
15 Cl :pz -0.0003 -0.0065 -0.0268 0.2148 -0.6974 0.0552 -0.3878
16 Cl :pz 0.0000 0.0015 0.0103 0.0106 -0.0499 0.1398 0.2088
17 Cl :pz 0.0001 0.0030 0.0126 -0.0632 0.0847 1.1858 2.0697
18 Cl :dxx -0.0001 0.0006 -0.0006 0.0062 -0.0155 0.0373 -0.0445
19 Cl :dyy -0.0001 0.0006 -0.0006 0.0062 -0.0155 0.0373 -0.0445
20 Cl :dzz -0.0001 0.0014 -0.0003 -0.0232 0.0338 0.0213 0.0780
21 Cl :dxx -0.0000 0.0023 0.0001 -0.0031 -0.0036 0.2772 0.0166
22 Cl :dyy -0.0000 0.0023 0.0001 -0.0031 -0.0036 0.2772 0.0166
23 Cl :dzz -0.0000 0.0024 0.0002 -0.0217 0.0331 0.1348 -0.0449
24 Cl :fxxz 0.0000 0.0005 0.0023 -0.0037 0.0021 0.0255 0.0508
25 Cl :fyyz 0.0000 0.0005 0.0023 -0.0037 0.0021 0.0255 0.0508
26 Cl :fzzz 0.0000 0.0002 0.0020 0.0013 -0.0062 0.0395 0.0589
Orbital 8 9 10 11 12 13 14
1 H :s -0.0324 0.3314 -0.0000 -1.1049 0.7473 -3.7601 2.7763
2 H :s -1.0577 1.9401 -0.0000 4.7014 3.0313 4.9034 0.3392
3 H :s -1.5002 3.5052 0.0000 0.2420 -1.6824 1.5857 1.0310
4 H :pz 0.0099 0.0816 -0.0000 0.0358 0.0238 0.1198 -0.0349
5 H :pz -0.1963 1.2909 -0.0000 -0.4284 1.1303 1.3287 1.6981
6 H :dxx 0.0167 0.0210 0.0020 -0.0781 0.0415 -0.2880 0.1477
7 H :dyy 0.0167 0.0210 -0.0020 -0.0781 0.0415 -0.2880 0.1477
8 H :dzz 0.0236 0.0804 -0.0000 -0.1664 0.0880 -0.1443 0.2123
9 Cl :s -0.0201 -0.0027 0.0000 -0.0235 0.0590 -0.0667 -0.1307
10 Cl :s -0.0424 -0.0708 0.0000 -0.1858 0.7506 -0.4203 -1.0355
11 Cl :s -0.2446 0.1570 0.0000 -0.4926 2.6579 -0.7846 -2.7307
12 Cl :s -1.3944 1.1181 -0.0000 0.2983 -3.3529 -0.2862 0.9025
13 Cl :s 7.6476 -9.5096 -0.0000 -2.2112 8.3622 -0.5768 -5.2919
14 Cl :pz -0.8578 -0.1288 -0.0000 0.7381 0.6051 -1.8957 -1.7617
15 Cl :pz -3.3705 -0.9375 -0.0000 2.7330 2.5036 -6.0984 -5.1940
16 Cl :pz 1.1683 0.4711 0.0000 -1.0313 -0.3840 3.2107 3.2814
17 Cl :pz 1.0051 2.9707 0.0000 0.2488 -1.1072 3.0645 3.5341
18 Cl :dxx -0.1985 0.2004 -0.0818 0.0901 -0.5741 0.0395 0.0643
19 Cl :dyy -0.1985 0.2004 0.0818 0.0901 -0.5741 0.0395 0.0643
20 Cl :dzz -0.2682 0.0594 -0.0000 -0.0211 -0.5149 -0.2957 0.2950
21 Cl :dxx -1.0250 1.1393 -0.4474 0.4823 -2.2762 -0.2166 1.1250
22 Cl :dyy -1.0250 1.1393 0.4474 0.4823 -2.2762 -0.2166 1.1250
23 Cl :dzz -1.0253 0.3415 0.0000 -0.7448 -3.0278 0.3719 0.2399
24 Cl :fxxz 0.1137 0.0901 0.0070 -0.0852 0.0708 0.3260 0.5260
25 Cl :fyyz 0.1137 0.0901 -0.0070 -0.0852 0.0708 0.3260 0.5260
26 Cl :fzzz 0.1069 0.1460 0.0000 -0.0284 0.0863 0.4645 0.4472
Orbital 15
6 H :dxx 0.0382
7 H :dyy -0.0382
18 Cl :dxx 0.6086
19 Cl :dyy -0.6086
21 Cl :dxx -0.4397
22 Cl :dyy 0.4397
24 Cl :fxxz -0.0458
25 Cl :fyyz 0.0458
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :px 0.0001 -0.0136 -0.0056 0.0204 -0.0501 0.0005 -0.1884
2 H :px -0.0001 -0.0304 -0.1150 -0.4457 2.2761 -0.2095 -0.0214
3 H :dxz 0.0001 -0.0049 -0.0254 -0.0103 0.1767 0.0295 -0.0318
4 Cl :px 1.0059 0.0141 -1.2413 0.2889 -0.6434 3.9628 -0.1547
5 Cl :px 0.0206 -0.9294 -4.8854 1.1021 -2.3559 12.5519 -0.4641
6 Cl :px -0.0082 -0.0163 1.7494 -0.3879 0.7567 -6.1035 0.2542
7 Cl :px -0.0096 -0.0341 3.3493 -0.4250 0.4188 -5.4881 0.2008
8 Cl :dxz -0.0007 0.0109 0.0126 0.1733 0.1337 0.0393 1.1200
9 Cl :dxz 0.0003 0.0097 -0.0155 0.5960 1.5163 -0.1638 -0.9048
10 Cl :fxxx -0.0016 -0.0009 0.1952 -0.0382 0.0539 -0.7115 0.0689
11 Cl :fxyy -0.0016 -0.0009 0.1952 -0.0382 0.0539 -0.7115 0.0689
12 Cl :fxzz -0.0014 -0.0047 0.2078 -0.0306 -0.0675 -0.7648 -0.0830
Orbital 8 9 10 11 12
1 H :px 0.0000 0.0070 0.9511 -0.5037 1.2070
2 H :px -0.0000 -1.7100 -1.1426 0.4546 1.3705
3 H :dxz -0.0000 -0.3164 -0.8064 0.1318 1.7329
4 Cl :px 0.0000 0.8459 -0.7839 -2.9740 -0.2006
5 Cl :px 0.0000 2.7531 -3.3747 -12.1888 -0.9973
6 Cl :px -0.0000 -1.1258 1.1783 3.7440 -0.2709
7 Cl :px -0.0000 -0.7793 1.5673 4.8343 0.2095
8 Cl :dxz -0.0000 0.2883 -0.1065 -0.1011 1.1294
9 Cl :dxz 0.0000 -1.3057 -0.3783 0.1662 0.8866
10 Cl :fxxx -0.2041 -0.2668 0.3841 1.0130 0.0888
11 Cl :fxyy 0.6124 -0.2668 0.3841 1.0130 0.0888
12 Cl :fxzz -0.0000 0.7750 0.2635 1.0970 -0.8471
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :py 0.0001 -0.0136 -0.0056 0.0204 -0.0501 0.0005 -0.1884
2 H :py -0.0001 -0.0304 -0.1150 -0.4457 2.2761 -0.2095 -0.0214
3 H :dyz 0.0001 -0.0049 -0.0254 -0.0103 0.1767 0.0295 -0.0318
4 Cl :py 1.0059 0.0141 -1.2413 0.2889 -0.6434 3.9628 -0.1547
5 Cl :py 0.0206 -0.9294 -4.8854 1.1021 -2.3559 12.5519 -0.4641
6 Cl :py -0.0082 -0.0163 1.7494 -0.3879 0.7567 -6.1035 0.2542
7 Cl :py -0.0096 -0.0341 3.3493 -0.4250 0.4188 -5.4881 0.2008
8 Cl :dyz -0.0007 0.0109 0.0126 0.1733 0.1337 0.0393 1.1200
9 Cl :dyz 0.0003 0.0097 -0.0155 0.5960 1.5163 -0.1638 -0.9048
10 Cl :fxxy -0.0016 -0.0009 0.1952 -0.0382 0.0539 -0.7115 0.0689
11 Cl :fyyy -0.0016 -0.0009 0.1952 -0.0382 0.0539 -0.7115 0.0689
12 Cl :fyzz -0.0014 -0.0047 0.2078 -0.0306 -0.0675 -0.7648 -0.0830
Orbital 8 9 10 11 12
1 H :py 0.0000 0.0070 0.9511 -0.5037 1.2070
2 H :py 0.0000 -1.7100 -1.1426 0.4546 1.3705
3 H :dyz 0.0000 -0.3164 -0.8064 0.1318 1.7329
4 Cl :py 0.0000 0.8459 -0.7839 -2.9740 -0.2006
5 Cl :py 0.0000 2.7531 -3.3747 -12.1888 -0.9973
6 Cl :py -0.0000 -1.1258 1.1783 3.7440 -0.2709
7 Cl :py -0.0000 -0.7793 1.5673 4.8343 0.2095
8 Cl :dyz 0.0000 0.2883 -0.1065 -0.1011 1.1294
9 Cl :dyz 0.0000 -1.3057 -0.3783 0.1662 0.8866
10 Cl :fxxy 0.6124 -0.2668 0.3841 1.0130 0.0888
11 Cl :fyyy -0.2041 -0.2668 0.3841 1.0130 0.0888
12 Cl :fyzz -0.0000 0.7750 0.2635 1.0970 -0.8471
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4
1 H :dxy -0.0039 -0.0764 -0.1403 1.1869
2 Cl :dxy 0.1636 -1.2171 0.1792 -0.1541
3 Cl :dxy 0.8947 0.8793 -0.0741 -0.2288
4 Cl :fxyz -0.0139 0.0916 0.9181 0.6818
Total CPU time used in SIRIUS : 0.14 seconds
Total wall time used in SIRIUS : 0.04 seconds
Date and time (Linux) : Thu Jan 16 08:30:31 2020
Host name : nazare094.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -104.8172
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.5637
Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.0350
Freezing HF-orbital 27 of symmetry 2 and with orbital energy -8.0253
Freezing HF-orbital 39 of symmetry 3 and with orbital energy -8.0253
In total frozen-core per symmetry-class: 3 1 1 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 62
Number of t2 amplitudes : 4429
Total number of amplitudes in ccsd : 4491
Iter. 1: Coupled cluster MP2 energy : -460.1243212964862437
Iter. 1: Coupled cluster CC2 energy : -460.1243054738785645
Iter. 2: Coupled cluster CC2 energy : -460.1247426018242095
Iter. 3: Coupled cluster CC2 energy : -460.1247869407864641
Iter. 4: Coupled cluster CC2 energy : -460.1247823112037167
Iter. 5: Coupled cluster CC2 energy : -460.1247823217128712
Iter. 6: Coupled cluster CC2 energy : -460.1247824288886932
Iter. 7: Coupled cluster CC2 energy : -460.1247824180608177
Iter. 8: Coupled cluster CC2 energy : -460.1247824183119519
CC2 energy converged to within 0.10D-07 is -460.124782418312
Final 2-norm of the CC vector function: 3.46170877D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -459.9212725458
Total MP2 energy: -460.1243212965
Total CC2 energy: -460.1247824183
+--------------------------------------------+
! 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: 4491
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 43
Start vector guessed from diagonal
... selected element no. 53
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5717965789 15.5593763995
2 0.6173770846 16.7996850520
3 0.6596567467 17.9501731824
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.552985839371729
@@ 1 2 -459.507405333693725
@@ 1 3 -459.465125671567364
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3602 %
Double Excitation Contribution : 3.6398 %
||T1||/||T2|| : 5.1453
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.965912 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | 0.064465 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | 947 | -0.040772 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | 0.058212 |
| 2 1 2 1 | 2 1 1 2 | 44 22 | 968 | -0.040346 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | 1432 | -0.040772 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | 0.058212 |
| 3 1 3 1 | 2 1 1 2 | 54 22 | 1453 | -0.040346 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.196326
Printed all double excitations greater than 0.038157
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7997 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9871 %
Double Excitation Contribution : 2.0129 %
||T1||/||T2|| : 6.9770
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 43 | | -0.697297 |
| 3 3 | 1 1 | 53 | | 0.697297 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | -0.042168 |
| 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | 0.042168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.197977
Printed all double excitations greater than 0.028376
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2619 %
Double Excitation Contribution : 2.7381 %
||T1||/||T2|| : 5.9600
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 23 | | -0.744992 |
| 2 2 | 1 1 | 43 | | 0.341578 |
| 2 2 | 2 1 | 44 | | 0.279886 |
| 3 3 | 1 1 | 53 | | 0.341578 |
| 3 3 | 2 1 | 54 | | 0.279886 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 2 2 | 24 23 | 299 | -0.034516 |
| 2 1 2 1 | 2 2 1 1 | 44 2 | 948 | 0.033416 |
| 3 1 3 1 | 2 2 1 1 | 54 2 | 1433 | 0.033416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.197243
Printed all double excitations greater than 0.033094
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8920
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 43
Start vector guessed from diagonal
... selected element no. 53
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5462894405 14.8652918547
2 0.5748043032 15.6412207396
3 0.5884484126 16.0124958429
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.578492977833776
@@ 1 2 -459.549978115123338
@@ 1 3 -459.536334005716355
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8653 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1897 %
Double Excitation Contribution (+/-): 0.2235 % / 0.5868 %
||T1||/||T2|| : 11.0641
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.798623 |
| 1 1 | 2 2 | 23 | | 0.322750 |
| 1 1 | 4 2 | 25 | | -0.202507 |
| 2 2 | 1 1 | 43 | | 0.289611 |
| 3 3 | 1 1 | 53 | | 0.289611 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | 0.019768 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.022779 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.022779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.199188
Printed all double excitations greater than 0.018003
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6412 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3433 %
Double Excitation Contribution (+/-): 0.2271 % / 0.4297 %
||T1||/||T2|| : 12.2991
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | -0.422310 |
| 2 2 | 1 1 | 43 | | 0.622106 |
| 3 3 | 1 1 | 53 | | 0.622106 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | 0.022545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.199342
Printed all double excitations greater than 0.016208
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0125 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4464 %
Double Excitation Contribution (+/-): 0.1468 % / 0.4068 %
||T1||/||T2|| : 13.4027
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.286420 |
| 1 1 | 2 2 | 23 | | -0.367275 |
| 1 1 | 3 2 | 24 | | 0.267988 |
| 2 2 | 2 1 | 44 | | -0.574690 |
| 3 3 | 2 1 | 54 | | -0.574690 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | -0.003611 |
| 1 1 1 1 | 2 1 2 1 | 23 1 | (+) 254 | -0.004978 |
| 1 1 1 1 | 4 1 2 1 | 25 1 | (+) 301 | 0.004688 |
| 1 1 1 1 | 2 2 2 1 | 23 2 | (-) 255 | 0.004694 |
| 1 1 1 1 | 4 2 2 1 | 25 2 | (+) 302 | -0.003056 |
| 1 1 1 1 | 4 2 2 1 | 25 2 | (-) 302 | -0.004230 |
| 1 1 1 1 | 8 2 2 1 | 29 2 | (-) 408 | -0.003042 |
| 1 1 1 1 | 1 3 2 1 | 22 3 | (-) 234 | -0.003573 |
| 1 1 1 1 | 4 3 2 1 | 25 3 | (-) 303 | 0.003158 |
| 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | 0.009395 |
| 1 1 1 1 | 4 1 2 2 | 25 22 | (-) 322 | 0.004877 |
| 1 1 1 1 | 3 2 2 2 | 24 23 | (-) 299 | -0.007974 |
| 1 1 1 1 | 4 2 2 2 | 25 23 | (-) 323 | -0.004024 |
| 1 1 1 1 | 8 2 2 2 | 29 23 | (-) 429 | 0.004872 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | (+) 947 | -0.004345 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | -0.003869 |
| 2 1 2 1 | 5 1 1 1 | 47 1 | (-) 1082 | -0.003502 |
| 2 1 2 1 | 2 2 1 1 | 44 2 | (+) 948 | 0.006444 |
| 2 1 2 1 | 2 2 1 1 | 44 2 | (-) 948 | 0.010653 |
| 2 1 2 1 | 2 3 1 1 | 44 3 | (+) 949 | -0.004545 |
| 2 1 2 1 | 2 3 1 1 | 44 3 | (-) 949 | -0.005405 |
| 2 1 2 1 | 2 4 1 1 | 44 4 | (-) 950 | -0.005389 |
| 2 1 2 1 | 2 5 1 1 | 44 5 | (+) 951 | 0.004491 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | (+) 925 | 0.006455 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.011015 |
| 2 1 2 1 | 2 1 1 2 | 44 22 | (+) 968 | -0.003064 |
| 2 1 2 1 | 2 1 1 2 | 44 22 | (-) 968 | -0.007535 |
| 2 1 2 1 | 4 1 1 2 | 46 22 | (-) 1057 | 0.004086 |
| 2 1 2 1 | 1 2 1 2 | 43 23 | (-) 926 | -0.007783 |
| 2 1 2 1 | 2 2 1 2 | 44 23 | (+) 969 | 0.003361 |
| 2 1 2 1 | 2 2 1 2 | 44 23 | (-) 969 | 0.007337 |
| 2 1 2 1 | 3 2 1 2 | 45 23 | (+) 1013 | -0.005045 |
| 2 1 2 1 | 3 2 1 2 | 45 23 | (-) 1013 | 0.005790 |
| 2 1 2 1 | 7 2 1 2 | 49 23 | (-) 1199 | 0.003305 |
| 2 1 2 1 | 1 3 1 2 | 43 24 | (-) 927 | 0.003934 |
| 2 1 2 1 | 3 3 1 2 | 45 24 | (+) 1014 | 0.003935 |
| 2 1 2 1 | 3 3 1 2 | 45 24 | (-) 1014 | -0.004979 |
| 2 1 2 1 | 4 3 1 2 | 46 24 | (-) 1059 | 0.003482 |
| 2 1 2 1 | 7 3 1 2 | 49 24 | (-) 1200 | -0.003112 |
| 2 1 2 1 | 3 4 1 2 | 45 25 | (+) 1015 | 0.003989 |
| 2 1 2 1 | 3 4 1 2 | 45 25 | (-) 1015 | -0.004124 |
| 2 1 2 1 | 1 6 1 2 | 43 27 | (+) 930 | -0.003756 |
| 2 1 2 1 | 2 6 1 2 | 44 27 | (+) 973 | 0.003643 |
| 2 1 2 1 | 2 8 1 2 | 44 29 | (+) 975 | -0.005571 |
| 2 1 2 1 | 2 8 1 2 | 44 29 | (-) 975 | -0.003383 |
| 2 1 2 1 | 2 12 1 2 | 44 33 | (+) 979 | 0.003076 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | (+) 1432 | -0.004345 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | -0.003869 |
| 3 1 3 1 | 5 1 1 1 | 57 1 | (-) 1597 | -0.003502 |
| 3 1 3 1 | 2 2 1 1 | 54 2 | (+) 1433 | 0.006444 |
| 3 1 3 1 | 2 2 1 1 | 54 2 | (-) 1433 | 0.010653 |
| 3 1 3 1 | 2 3 1 1 | 54 3 | (+) 1434 | -0.004545 |
| 3 1 3 1 | 2 3 1 1 | 54 3 | (-) 1434 | -0.005405 |
| 3 1 3 1 | 2 4 1 1 | 54 4 | (-) 1435 | -0.005389 |
| 3 1 3 1 | 2 5 1 1 | 54 5 | (+) 1436 | -0.004491 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (+) 1400 | 0.006455 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.011015 |
| 3 1 3 1 | 2 1 1 2 | 54 22 | (+) 1453 | -0.003064 |
| 3 1 3 1 | 2 1 1 2 | 54 22 | (-) 1453 | -0.007535 |
| 3 1 3 1 | 4 1 1 2 | 56 22 | (-) 1562 | 0.004086 |
| 3 1 3 1 | 1 2 1 2 | 53 23 | (-) 1401 | -0.007783 |
| 3 1 3 1 | 2 2 1 2 | 54 23 | (+) 1454 | 0.003361 |
| 3 1 3 1 | 2 2 1 2 | 54 23 | (-) 1454 | 0.007337 |
| 3 1 3 1 | 3 2 1 2 | 55 23 | (+) 1508 | -0.005045 |
| 3 1 3 1 | 3 2 1 2 | 55 23 | (-) 1508 | 0.005790 |
| 3 1 3 1 | 7 2 1 2 | 59 23 | (-) 1734 | 0.003305 |
| 3 1 3 1 | 1 3 1 2 | 53 24 | (-) 1402 | 0.003934 |
| 3 1 3 1 | 3 3 1 2 | 55 24 | (+) 1509 | 0.003935 |
| 3 1 3 1 | 3 3 1 2 | 55 24 | (-) 1509 | -0.004979 |
| 3 1 3 1 | 4 3 1 2 | 56 24 | (-) 1564 | 0.003482 |
| 3 1 3 1 | 7 3 1 2 | 59 24 | (-) 1735 | -0.003112 |
| 3 1 3 1 | 3 4 1 2 | 55 25 | (+) 1510 | 0.003989 |
| 3 1 3 1 | 3 4 1 2 | 55 25 | (-) 1510 | -0.004124 |
| 3 1 3 1 | 1 6 1 2 | 53 27 | (+) 1405 | -0.003756 |
| 3 1 3 1 | 2 6 1 2 | 54 27 | (+) 1458 | 0.003643 |
| 3 1 3 1 | 2 8 1 2 | 54 29 | (+) 1460 | -0.005571 |
| 3 1 3 1 | 2 8 1 2 | 54 29 | (-) 1460 | -0.003383 |
| 3 1 3 1 | 2 12 1 2 | 54 33 | (+) 1464 | 0.003076 |
| 2 2 2 2 | 2 1 1 1 | 44 43 | (-) 989 | 0.007673 |
| 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | 0.004845 |
| 3 2 3 2 | 2 1 1 1 | 54 43 | (-) 1474 | 0.005438 |
| 3 2 3 2 | 5 1 1 1 | 57 43 | (+) 1639 | 0.003586 |
| 3 2 3 2 | 1 2 1 1 | 53 44 | (-) 1422 | -0.005438 |
| 3 2 3 2 | 3 2 1 1 | 55 44 | (+) 1529 | -0.006619 |
| 3 2 3 2 | 3 2 1 1 | 55 44 | (-) 1529 | 0.003164 |
| 3 2 3 2 | 7 2 1 1 | 59 44 | (+) 1755 | -0.003757 |
| 3 2 3 2 | 2 3 1 1 | 54 45 | (+) 1476 | -0.006619 |
| 3 2 3 2 | 2 3 1 1 | 54 45 | (-) 1476 | -0.003164 |
| 3 2 3 2 | 1 5 1 1 | 53 47 | (+) 1425 | 0.003586 |
| 3 2 3 2 | 2 7 1 1 | 54 49 | (+) 1480 | -0.003757 |
| 3 3 3 3 | 2 1 1 1 | 54 53 | (-) 1484 | 0.007673 |
| 2 2 1 1 | 2 1 1 1 | 2 1 | (-) 1955 | 0.003759 |
| 2 2 1 1 | 2 2 2 1 | 12 2 | (-) 2021 | 0.004263 |
| 2 2 1 1 | 5 2 2 1 | 15 2 | (-) 2060 | 0.003292 |
| 2 2 1 1 | 3 2 2 2 | 13 12 | (-) 2043 | 0.003573 |
| 1 2 2 1 | 2 2 1 1 | 22 2 | (-) 2186 | -0.006638 |
| 1 2 2 1 | 3 2 1 1 | 23 2 | (-) 2208 | 0.003173 |
| 1 2 2 1 | 5 2 1 1 | 25 2 | (-) 2255 | -0.010973 |
| 1 2 2 1 | 2 2 1 2 | 22 12 | (-) 2196 | -0.004147 |
| 1 2 2 1 | 5 2 1 2 | 25 12 | (-) 2265 | -0.005241 |
| 1 2 2 1 | 8 2 1 2 | 28 12 | (-) 2343 | -0.004273 |
| 1 2 2 1 | 11 2 1 2 | 31 12 | (-) 2430 | -0.006301 |
| 4 2 3 1 | 1 2 1 1 | 42 2 | (+) 2816 | 0.004491 |
| 4 2 3 1 | 1 2 1 1 | 42 2 | (-) 2816 | 0.010973 |
| 4 2 3 1 | 1 2 1 2 | 42 12 | (-) 2826 | 0.005241 |
| 4 2 3 1 | 3 2 1 2 | 44 12 | (-) 2911 | 0.006301 |
| 1 1 2 2 | 5 1 1 1 | 25 21 | (-) 2274 | 0.003027 |
| 1 1 2 2 | 5 2 1 1 | 25 22 | (-) 2275 | -0.003203 |
| 1 1 2 2 | 11 5 1 1 | 31 25 | (-) 2443 | 0.002989 |
| 4 1 3 2 | 1 1 1 1 | 42 21 | (-) 2835 | -0.003027 |
| 4 1 3 2 | 1 2 1 1 | 42 22 | (-) 2836 | 0.003203 |
| 4 1 3 2 | 3 5 1 1 | 44 25 | (+) 2924 | 0.008420 |
| 4 1 3 2 | 1 11 1 1 | 42 31 | (+) 2845 | 0.008420 |
| 4 4 3 3 | 3 1 1 1 | 44 42 | (-) 2941 | 0.002989 |
| 3 3 1 1 | 2 1 1 1 | 2 1 | (-) 2990 | 0.003759 |
| 3 3 1 1 | 2 2 2 1 | 12 2 | (-) 3056 | 0.004263 |
| 3 3 1 1 | 5 2 2 1 | 15 2 | (-) 3095 | 0.003292 |
| 3 3 1 1 | 3 2 2 2 | 13 12 | (-) 3078 | 0.003573 |
| 4 3 2 1 | 1 2 1 1 | 21 2 | (+) 3200 | 0.004491 |
| 4 3 2 1 | 1 2 1 1 | 21 2 | (-) 3200 | 0.010973 |
| 4 3 2 1 | 1 2 1 2 | 21 12 | (-) 3210 | 0.005241 |
| 4 3 2 1 | 3 2 1 2 | 23 12 | (-) 3253 | 0.006301 |
| 1 3 3 1 | 2 2 1 1 | 26 2 | (-) 3315 | -0.006638 |
| 1 3 3 1 | 3 2 1 1 | 27 2 | (-) 3341 | 0.003173 |
| 1 3 3 1 | 5 2 1 1 | 29 2 | (-) 3396 | 0.010973 |
| 1 3 3 1 | 2 2 1 2 | 26 12 | (-) 3325 | -0.004147 |
| 1 3 3 1 | 5 2 1 2 | 29 12 | (-) 3406 | 0.005241 |
| 1 3 3 1 | 8 2 1 2 | 32 12 | (-) 3496 | -0.004273 |
| 1 3 3 1 | 11 2 1 2 | 35 12 | (-) 3595 | 0.006301 |
| 4 4 2 2 | 3 1 1 1 | 23 21 | (-) 3262 | 0.002989 |
| 1 4 3 2 | 1 1 1 1 | 25 21 | (-) 3309 | 0.003027 |
| 1 4 3 2 | 2 1 1 1 | 26 21 | (-) 3334 | -0.003203 |
| 1 1 3 3 | 5 1 1 1 | 29 25 | (-) 3419 | -0.003027 |
| 1 1 3 3 | 5 2 1 1 | 29 26 | (-) 3420 | 0.003203 |
| 1 1 3 3 | 11 5 1 1 | 35 29 | (-) 3612 | 0.002989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.199446
Printed all double excitations greater than 0.002976
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 4095
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 23
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3880531562 10.5594635271
2 0.4874773891 13.2649345283
3 0.5887900223 16.0217915160
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.736729262117080
@@ 2 2 -459.637305029219476
@@ 2 3 -459.535992396004985
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1942 %
Double Excitation Contribution : 2.8058 %
||T1||/||T2|| : 5.8857
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.973936 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 8 1 2 | 4 29 | 1264 | 0.039647 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | 0.071438 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | 0.056176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.197174
Printed all double excitations greater than 0.033501
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7576 %
Double Excitation Contribution : 2.2424 %
||T1||/||T2|| : 6.6027
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 22 | | 0.923539 |
| 1 2 | 3 1 | 23 | | -0.274496 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | 0.032291 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | 0.045291 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.197745
Printed all double excitations greater than 0.029949
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2730 %
Double Excitation Contribution : 2.7270 %
||T1||/||T2|| : 5.9725
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 22 | | 0.293080 |
| 1 2 | 3 1 | 23 | | 0.931584 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | 0.063725 |
| 1 1 2 1 | 17 10 1 2 | 37 31 | 1387 | 0.034395 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | 0.042906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.197254
Printed all double excitations greater than 0.033027
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8145
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 23
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3756800097 10.2227730830
2 0.4448110958 12.1039256293
3 0.5728556721 15.5881957897
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.749102408646309
@@ 2 2 -459.679971322487518
@@ 2 3 -459.551926746238109
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1491 %
Double Excitation Contribution (+/-): 0.2341 % / 0.6168 %
||T1||/||T2|| : 10.7949
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.965736 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 8 1 2 | 4 29 | (-) 1264 | -0.019007 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | -0.030972 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (+) 1293 | 0.022578 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | -0.027154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.199147
Printed all double excitations greater than 0.018448
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4604 %
Double Excitation Contribution (+/-): 0.1273 % / 0.4124 %
||T1||/||T2|| : 13.5763
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 22 | | 0.884528 |
| 1 2 | 3 1 | 23 | | -0.370487 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | -0.017044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.199460
Printed all double excitations greater than 0.014692
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2352 %
Double Excitation Contribution (+/-): 0.1953 % / 0.5695 %
||T1||/||T2|| : 11.3911
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 22 | | 0.380466 |
| 1 2 | 3 1 | 23 | | 0.907280 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | -0.021325 |
| 1 1 2 1 | 17 10 1 2 | 37 31 | (-) 1387 | -0.017598 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | -0.021016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.199234
Printed all double excitations greater than 0.017490
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 4095
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 27
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3880531562 10.5594635271
2 0.4874773891 13.2649345283
3 0.5887900223 16.0217915160
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.736729262117080
@@ 3 2 -459.637305029219476
@@ 3 3 -459.535992396004929
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1942 %
Double Excitation Contribution : 2.8058 %
||T1||/||T2|| : 5.8857
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.973936 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | 0.056176 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | 0.071438 |
| 1 1 3 1 | 3 13 1 2 | 27 34 | 1512 | 0.039647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.197174
Printed all double excitations greater than 0.033501
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7576 %
Double Excitation Contribution : 2.2424 %
||T1||/||T2|| : 6.6027
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | 0.923539 |
| 1 3 | 3 1 | 27 | | -0.274496 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | 0.032291 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | 0.045291 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.197745
Printed all double excitations greater than 0.029949
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2730 %
Double Excitation Contribution : 2.7270 %
||T1||/||T2|| : 5.9725
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | 0.293080 |
| 1 3 | 3 1 | 27 | | 0.931584 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 16 2 2 | 15 37 | 1635 | 0.034395 |
| 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | 0.042906 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | 0.063725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.197254
Printed all double excitations greater than 0.033027
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8145
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 27
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3756800097 10.2227730830
2 0.4448110958 12.1039256293
3 0.5728556721 15.5881957897
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.749102408646309
@@ 3 2 -459.679971322487518
@@ 3 3 -459.551926746238053
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1491 %
Double Excitation Contribution (+/-): 0.2341 % / 0.6168 %
||T1||/||T2|| : 10.7949
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.965736 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | -0.027154 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | -0.030972 |
| 1 1 3 1 | 3 13 1 2 | 27 34 | (-) 1512 | -0.019007 |
| 2 1 3 2 | 1 10 1 1 | 19 30 | (+) 3621 | -0.022578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.199147
Printed all double excitations greater than 0.018448
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4604 %
Double Excitation Contribution (+/-): 0.1273 % / 0.4124 %
||T1||/||T2|| : 13.5763
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | 0.884528 |
| 1 3 | 3 1 | 27 | | -0.370487 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | -0.017044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.199460
Printed all double excitations greater than 0.014692
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2352 %
Double Excitation Contribution (+/-): 0.1953 % / 0.5695 %
||T1||/||T2|| : 11.3911
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | 0.380466 |
| 1 3 | 3 1 | 27 | | 0.907280 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 16 2 2 | 15 37 | (-) 1635 | -0.017598 |
| 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | -0.021016 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | -0.021325 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.199234
Printed all double excitations greater than 0.017490
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3789
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 20
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6173771958 16.7996880767
2 0.6202137906 16.8768757486
3 0.6651137011 18.0986644647
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.507405222536988
@@ 4 2 -459.504568627701588
@@ 4 3 -459.459668717184456
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7997 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5671 %
Double Excitation Contribution : 2.4329 %
||T1||/||T2|| : 6.3327
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.695798 |
| 3 2 | 1 1 | 9 | | 0.695805 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.044814 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.039338 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.039337 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.044814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.197552
Printed all double excitations greater than 0.031196
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6921 %
Double Excitation Contribution : 2.3079 %
||T1||/||T2|| : 6.5061
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.694233 |
| 3 2 | 1 1 | 9 | | -0.694232 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.036715 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.036715 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.036715 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.036715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.197679
Printed all double excitations greater than 0.030384
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9409 %
Double Excitation Contribution : 2.0591 %
||T1||/||T2|| : 6.8967
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 20 | | 0.695379 |
| 3 2 | 2 1 | 10 | | -0.695385 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.008779 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 46 | -0.008779 |
| 3 2 1 1 | 2 2 2 1 | 12 2 | 57 | 0.010661 |
| 3 2 1 1 | 2 2 1 2 | 2 12 | 497 | -0.010660 |
| 4 2 2 1 | 2 2 1 1 | 22 2 | 67 | -0.012437 |
| 4 2 2 1 | 3 2 1 1 | 23 2 | 68 | 0.006427 |
| 4 2 2 1 | 4 2 1 1 | 24 2 | 69 | 0.010127 |
| 4 2 2 1 | 2 2 1 2 | 22 12 | 517 | -0.010938 |
| 4 2 2 1 | 3 2 1 2 | 23 12 | 518 | 0.008676 |
| 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | -0.027909 |
| 1 2 3 1 | 2 2 1 1 | 26 2 | 71 | 0.006312 |
| 1 2 3 1 | 6 2 1 1 | 30 2 | 75 | 0.007015 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | 0.027908 |
| 1 2 3 1 | 19 2 1 1 | 43 2 | 88 | -0.007015 |
| 1 2 3 1 | 1 2 1 2 | 25 12 | 520 | -0.018004 |
| 1 2 3 1 | 7 2 1 2 | 31 12 | 526 | -0.015599 |
| 1 2 3 1 | 18 2 1 2 | 42 12 | 537 | 0.018003 |
| 1 2 3 1 | 20 2 1 2 | 44 12 | 539 | 0.015599 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | -0.027908 |
| 3 1 1 2 | 2 1 2 1 | 12 21 | 912 | -0.018003 |
| 3 1 1 2 | 2 2 1 1 | 2 22 | 947 | 0.007015 |
| 3 1 1 2 | 2 3 2 1 | 12 23 | 1002 | -0.015599 |
| 3 1 1 2 | 2 6 1 1 | 2 26 | 1127 | 0.012437 |
| 3 1 1 2 | 2 6 2 1 | 12 26 | 1137 | 0.010938 |
| 3 1 1 2 | 2 7 1 1 | 2 27 | 1172 | -0.006427 |
| 3 1 1 2 | 2 7 2 1 | 12 27 | 1182 | -0.008676 |
| 3 1 1 2 | 2 8 1 1 | 2 28 | 1217 | -0.010127 |
| 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | -0.027908 |
| 3 1 1 2 | 2 9 2 1 | 12 29 | 1272 | -0.018003 |
| 3 1 1 2 | 2 10 1 1 | 2 30 | 1307 | -0.006312 |
| 3 1 1 2 | 2 14 1 1 | 2 34 | 1487 | 0.007015 |
| 3 1 1 2 | 2 15 2 1 | 12 35 | 1542 | -0.015599 |
| 4 1 2 2 | 2 1 1 1 | 22 21 | 922 | -0.006034 |
| 4 1 2 2 | 3 1 1 1 | 23 21 | 923 | 0.008739 |
| 4 1 2 2 | 2 9 1 1 | 22 29 | 1282 | -0.006034 |
| 4 1 2 2 | 3 9 1 1 | 23 29 | 1283 | 0.008739 |
| 1 1 3 2 | 2 1 1 1 | 26 21 | 926 | -0.005835 |
| 1 1 3 2 | 4 1 1 1 | 28 21 | 928 | 0.012975 |
| 1 1 3 2 | 20 1 1 1 | 44 21 | 944 | 0.007244 |
| 1 1 3 2 | 18 3 1 1 | 42 23 | 1032 | -0.007244 |
| 1 1 3 2 | 1 6 1 1 | 25 26 | 1150 | -0.006034 |
| 1 1 3 2 | 18 6 1 1 | 42 26 | 1167 | 0.006034 |
| 1 1 3 2 | 1 7 1 1 | 25 27 | 1195 | 0.008739 |
| 1 1 3 2 | 18 7 1 1 | 42 27 | 1212 | -0.008739 |
| 1 1 3 2 | 2 9 1 1 | 26 29 | 1286 | -0.005835 |
| 1 1 3 2 | 4 9 1 1 | 28 29 | 1288 | 0.012975 |
| 1 1 3 2 | 7 9 1 1 | 31 29 | 1291 | -0.007244 |
| 1 1 3 2 | 1 10 1 1 | 25 30 | 1330 | -0.005835 |
| 1 1 3 2 | 18 10 1 1 | 42 30 | 1347 | 0.005835 |
| 1 1 3 2 | 1 12 1 1 | 25 32 | 1420 | 0.012975 |
| 1 1 3 2 | 18 12 1 1 | 42 32 | 1437 | -0.012974 |
| 1 1 3 2 | 1 15 1 1 | 25 35 | 1555 | 0.007244 |
| 4 1 1 1 | 2 16 2 1 | 6 16 | 2451 | 0.009006 |
| 4 1 1 1 | 4 20 2 1 | 8 20 | 2565 | 0.010477 |
| 4 1 1 1 | 2 21 1 1 | 2 21 | 2587 | 0.010275 |
| 4 1 1 1 | 3 21 1 1 | 3 21 | 2588 | -0.015412 |
| 4 1 1 1 | 2 1 1 2 | 2 22 | 2615 | -0.009006 |
| 4 1 1 1 | 1 3 1 2 | 1 24 | 2670 | 0.011614 |
| 4 1 1 1 | 2 4 1 2 | 2 25 | 2699 | -0.019298 |
| 4 1 1 1 | 3 8 1 2 | 3 29 | 2812 | 0.008600 |
| 4 1 1 1 | 2 8 2 2 | 6 29 | 2815 | 0.006314 |
| 3 1 2 1 | 8 2 1 1 | 16 2 | 2069 | -0.015412 |
| 3 1 2 1 | 4 11 1 1 | 12 11 | 2317 | -0.010991 |
| 3 1 2 1 | 5 1 1 2 | 13 22 | 2626 | -0.015029 |
| 3 1 2 1 | 7 1 1 2 | 15 22 | 2628 | -0.011275 |
| 3 1 2 1 | 10 1 1 2 | 18 22 | 2631 | -0.012280 |
| 3 1 2 1 | 3 7 1 2 | 11 28 | 2792 | 0.005881 |
| 3 1 2 1 | 5 8 1 2 | 13 29 | 2822 | 0.009392 |
| 3 1 2 1 | 8 8 1 2 | 16 29 | 2825 | 0.006900 |
| 3 1 2 1 | 2 10 1 2 | 10 31 | 2875 | -0.012280 |
| 3 1 2 1 | 8 12 1 2 | 16 33 | 2937 | -0.006859 |
| 2 1 3 1 | 8 2 1 1 | 26 2 | 2079 | 0.015412 |
| 2 1 3 1 | 4 11 1 1 | 22 11 | 2327 | 0.010991 |
| 2 1 3 1 | 6 15 1 1 | 24 15 | 2441 | -0.009006 |
| 2 1 3 1 | 10 20 1 1 | 28 20 | 2585 | -0.008837 |
| 2 1 3 1 | 6 21 1 1 | 24 21 | 2609 | -0.010991 |
| 2 1 3 1 | 7 21 1 1 | 25 21 | 2610 | 0.007370 |
| 2 1 3 1 | 1 1 1 2 | 19 22 | 2632 | -0.007157 |
| 2 1 3 1 | 5 1 1 2 | 23 22 | 2636 | -0.006529 |
| 2 1 3 1 | 10 1 1 2 | 28 22 | 2641 | 0.012280 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | 2668 | -0.010711 |
| 2 1 3 1 | 10 2 1 2 | 28 23 | 2669 | 0.010082 |
| 2 1 3 1 | 2 3 1 2 | 20 24 | 2689 | -0.013254 |
| 2 1 3 1 | 2 10 1 2 | 20 31 | 2885 | 0.012280 |
| 2 1 3 1 | 5 11 1 2 | 23 32 | 2916 | -0.006505 |
| 2 1 3 1 | 6 11 1 2 | 24 32 | 2917 | 0.006811 |
| 2 1 3 1 | 8 12 1 2 | 26 33 | 2947 | -0.010595 |
| 2 1 3 1 | 4 21 1 2 | 22 42 | 3195 | -0.010478 |
| 4 2 1 2 | 4 1 1 1 | 4 43 | 3205 | 0.008837 |
| 4 2 1 2 | 2 1 2 1 | 6 43 | 3207 | -0.010275 |
| 4 2 1 2 | 3 1 2 1 | 7 43 | 3208 | -0.015412 |
| 4 2 1 2 | 1 2 1 1 | 1 44 | 3230 | -0.007370 |
| 4 2 1 2 | 2 2 2 1 | 6 44 | 3235 | -0.009006 |
| 4 2 1 2 | 1 3 1 1 | 1 45 | 3258 | 0.011275 |
| 4 2 1 2 | 4 3 1 1 | 4 45 | 3261 | 0.012280 |
| 4 2 1 2 | 1 3 2 1 | 5 45 | 3262 | 0.007157 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | 3288 | 0.010711 |
| 4 2 1 2 | 4 4 1 1 | 4 46 | 3289 | -0.010082 |
| 4 2 1 2 | 1 4 2 1 | 5 46 | 3290 | -0.011613 |
| 4 2 1 2 | 2 5 2 1 | 6 47 | 3319 | 0.013254 |
| 4 2 1 2 | 3 9 2 1 | 7 51 | 3432 | -0.009391 |
| 3 2 2 2 | 9 2 1 1 | 17 44 | 3246 | 0.006528 |
| 3 2 2 2 | 7 8 1 1 | 15 50 | 3412 | -0.005881 |
| 3 2 2 2 | 2 9 1 1 | 10 51 | 3435 | -0.006900 |
| 3 2 2 2 | 9 9 1 1 | 17 51 | 3442 | -0.008600 |
| 2 2 3 2 | 10 1 1 1 | 28 43 | 3229 | -0.010991 |
| 2 2 3 2 | 4 2 1 1 | 22 44 | 3251 | -0.012280 |
| 2 2 3 2 | 9 2 1 1 | 27 44 | 3256 | 0.015028 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | 3309 | 0.019298 |
| 2 2 3 2 | 2 9 1 1 | 20 51 | 3445 | -0.006314 |
| 4 3 1 3 | 2 4 1 1 | 2 56 | 3567 | 0.006859 |
| 3 3 2 3 | 6 1 1 1 | 14 53 | 3495 | -0.012280 |
| 2 3 3 3 | 6 1 1 1 | 24 53 | 3505 | 0.012280 |
| 2 3 3 3 | 9 2 1 1 | 27 54 | 3536 | 0.006505 |
| 2 3 3 3 | 10 2 1 1 | 28 54 | 3537 | -0.006811 |
| 2 3 3 3 | 2 3 1 1 | 20 55 | 3557 | 0.010595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.197930
Printed all double excitations greater than 0.005740
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 7550
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 20
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5979311567 16.2705344367
2 0.6220038779 16.9255865019
3 0.6326440530 17.2151203956
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.526851261588320
@@ 4 2 -459.502778540402517
@@ 4 3 -459.492138365265419
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3732 %
Double Excitation Contribution (+/-): 0.1556 % / 0.4712 %
||T1||/||T2|| : 12.5912
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.696961 |
| 3 2 | 1 1 | 9 | | 0.696962 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.016828 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.016829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.199372
Printed all double excitations greater than 0.015834
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2738 %
Double Excitation Contribution (+/-): 0.1571 % / 0.5691 %
||T1||/||T2|| : 11.6920
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | -0.700842 |
| 3 2 | 1 1 | 9 | | 0.700842 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.021353 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.021354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.199272
Printed all double excitations greater than 0.017043
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5339 %
Double Excitation Contribution (+/-): 0.1048 % / 0.3613 %
||T1||/||T2|| : 14.6133
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 20 | | 0.694635 |
| 3 2 | 2 1 | 10 | | 0.694639 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004374 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 46 | -0.004374 |
| 3 2 1 1 | 2 2 2 1 | 12 2 | (-) 57 | 0.005303 |
| 3 2 1 1 | 5 2 2 1 | 15 2 | (-) 60 | 0.002790 |
| 3 2 1 1 | 2 2 1 2 | 2 12 | (-) 497 | -0.005302 |
| 3 2 1 1 | 2 5 1 2 | 2 15 | (-) 632 | -0.002790 |
| 4 2 2 1 | 2 2 1 1 | 22 2 | (-) 67 | -0.005375 |
| 4 2 2 1 | 3 2 1 2 | 23 12 | (-) 518 | -0.003316 |
| 1 2 3 1 | 1 2 1 1 | 25 2 | (-) 70 | -0.006798 |
| 1 2 3 1 | 4 2 1 1 | 28 2 | (-) 73 | 0.002871 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | (+) 87 | -0.004671 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | 0.012849 |
| 1 2 3 1 | 19 2 1 1 | 43 2 | (-) 88 | -0.003354 |
| 1 2 3 1 | 1 2 1 2 | 25 12 | (-) 520 | -0.004545 |
| 1 2 3 1 | 2 2 1 2 | 26 12 | (-) 521 | 0.003077 |
| 1 2 3 1 | 4 2 1 2 | 28 12 | (-) 523 | -0.004681 |
| 1 2 3 1 | 7 2 1 2 | 31 12 | (-) 526 | 0.003434 |
| 1 2 3 1 | 18 2 1 2 | 42 12 | (+) 537 | -0.003759 |
| 1 2 3 1 | 18 2 1 2 | 42 12 | (-) 537 | 0.007519 |
| 1 2 3 1 | 20 2 1 2 | 44 12 | (-) 539 | 0.007011 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | (+) 902 | -0.004671 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | -0.012849 |
| 3 1 1 2 | 2 1 2 1 | 12 21 | (+) 912 | -0.003759 |
| 3 1 1 2 | 2 1 2 1 | 12 21 | (-) 912 | -0.007519 |
| 3 1 1 2 | 2 2 1 1 | 2 22 | (-) 947 | 0.003354 |
| 3 1 1 2 | 2 3 2 1 | 12 23 | (-) 1002 | -0.007012 |
| 3 1 1 2 | 2 6 1 1 | 2 26 | (-) 1127 | 0.005375 |
| 3 1 1 2 | 2 7 2 1 | 12 27 | (-) 1182 | 0.003316 |
| 3 1 1 2 | 2 9 1 1 | 2 29 | (-) 1262 | -0.006797 |
| 3 1 1 2 | 2 9 2 1 | 12 29 | (-) 1272 | -0.004545 |
| 3 1 1 2 | 2 10 2 1 | 12 30 | (-) 1317 | -0.003077 |
| 3 1 1 2 | 2 12 1 1 | 2 32 | (-) 1397 | -0.002871 |
| 3 1 1 2 | 2 12 2 1 | 12 32 | (-) 1407 | 0.004681 |
| 3 1 1 2 | 2 15 2 1 | 12 35 | (-) 1542 | 0.003434 |
| 4 1 2 2 | 2 9 1 1 | 22 29 | (+) 1282 | 0.003841 |
| 4 1 2 2 | 2 9 1 1 | 22 29 | (-) 1282 | 0.003002 |
| 4 1 2 2 | 3 9 1 1 | 23 29 | (+) 1283 | -0.005262 |
| 4 1 2 2 | 3 9 1 1 | 23 29 | (-) 1283 | -0.004619 |
| 4 1 2 2 | 2 15 1 1 | 22 35 | (+) 1552 | 0.004401 |
| 4 1 2 2 | 3 15 1 1 | 23 35 | (+) 1553 | -0.002891 |
| 4 1 2 2 | 4 15 1 1 | 24 35 | (+) 1554 | -0.003005 |
| 1 1 3 2 | 4 1 1 1 | 28 21 | (-) 928 | -0.003226 |
| 1 1 3 2 | 7 1 1 1 | 31 21 | (-) 931 | 0.004783 |
| 1 1 3 2 | 20 1 1 1 | 44 21 | (-) 944 | 0.003477 |
| 1 1 3 2 | 1 3 1 1 | 25 23 | (-) 1015 | 0.004654 |
| 1 1 3 2 | 18 3 1 1 | 42 23 | (-) 1032 | -0.003477 |
| 1 1 3 2 | 1 6 1 1 | 25 26 | (-) 1150 | 0.003002 |
| 1 1 3 2 | 1 7 1 1 | 25 27 | (-) 1195 | -0.004619 |
| 1 1 3 2 | 2 9 1 1 | 26 29 | (-) 1286 | 0.002956 |
| 1 1 3 2 | 4 9 1 1 | 28 29 | (-) 1288 | -0.006356 |
| 1 1 3 2 | 7 9 1 1 | 31 29 | (-) 1291 | 0.003606 |
| 1 1 3 2 | 20 9 1 1 | 44 29 | (-) 1304 | 0.004654 |
| 1 1 3 2 | 1 10 1 1 | 25 30 | (-) 1330 | 0.002956 |
| 1 1 3 2 | 1 12 1 1 | 25 32 | (+) 1420 | 0.006141 |
| 1 1 3 2 | 1 12 1 1 | 25 32 | (-) 1420 | -0.006356 |
| 1 1 3 2 | 18 12 1 1 | 42 32 | (-) 1437 | 0.003226 |
| 1 1 3 2 | 1 15 1 1 | 25 35 | (-) 1555 | -0.003606 |
| 1 1 3 2 | 18 15 1 1 | 42 35 | (-) 1572 | 0.004783 |
| 4 1 1 1 | 4 20 2 1 | 8 20 | (-) 2565 | 0.003306 |
| 4 1 1 1 | 2 21 1 1 | 2 21 | (-) 2587 | 0.005025 |
| 4 1 1 1 | 3 21 1 1 | 3 21 | (+) 2588 | -0.005902 |
| 4 1 1 1 | 3 21 1 1 | 3 21 | (-) 2588 | -0.007599 |
| 4 1 1 1 | 2 1 1 2 | 2 22 | (+) 2615 | -0.003124 |
| 4 1 1 1 | 2 1 1 2 | 2 22 | (-) 2615 | -0.004461 |
| 4 1 1 1 | 1 2 1 2 | 1 23 | (+) 2642 | -0.002846 |
| 4 1 1 1 | 1 3 1 2 | 1 24 | (+) 2670 | -0.003570 |
| 4 1 1 1 | 1 3 1 2 | 1 24 | (-) 2670 | 0.005586 |
| 4 1 1 1 | 2 4 1 2 | 2 25 | (-) 2699 | -0.007814 |
| 4 1 1 1 | 3 8 1 2 | 3 29 | (-) 2812 | 0.003547 |
| 3 1 2 1 | 10 20 1 1 | 18 20 | (+) 2575 | -0.004787 |
| 3 1 2 1 | 10 20 1 1 | 18 20 | (-) 2575 | 0.004539 |
| 3 1 2 1 | 5 1 1 2 | 13 22 | (-) 2626 | -0.008420 |
| 3 1 2 1 | 7 1 1 2 | 15 22 | (-) 2628 | -0.003765 |
| 3 1 2 1 | 10 1 1 2 | 18 22 | (-) 2631 | -0.004157 |
| 3 1 2 1 | 3 7 1 2 | 11 28 | (-) 2792 | 0.002803 |
| 3 1 2 1 | 5 8 1 2 | 13 29 | (-) 2822 | 0.004705 |
| 3 1 2 1 | 8 8 1 2 | 16 29 | (-) 2825 | 0.003445 |
| 3 1 2 1 | 8 12 1 2 | 16 33 | (-) 2937 | -0.003110 |
| 3 1 2 1 | 4 21 1 2 | 12 42 | (-) 3185 | 0.004539 |
| 2 1 3 1 | 3 20 1 1 | 21 20 | (+) 2578 | 0.002921 |
| 2 1 3 1 | 10 20 1 1 | 28 20 | (-) 2585 | -0.004297 |
| 2 1 3 1 | 3 21 1 1 | 21 21 | (+) 2606 | -0.003859 |
| 2 1 3 1 | 4 21 1 1 | 22 21 | (+) 2607 | 0.005606 |
| 2 1 3 1 | 5 21 1 1 | 23 21 | (+) 2608 | 0.002833 |
| 2 1 3 1 | 6 21 1 1 | 24 21 | (+) 2609 | -0.003123 |
| 2 1 3 1 | 6 21 1 1 | 24 21 | (-) 2609 | -0.005397 |
| 2 1 3 1 | 7 21 1 1 | 25 21 | (-) 2610 | 0.003699 |
| 2 1 3 1 | 9 21 1 1 | 27 21 | (+) 2612 | 0.003279 |
| 2 1 3 1 | 5 1 1 2 | 23 22 | (-) 2636 | -0.003063 |
| 2 1 3 1 | 7 1 1 2 | 25 22 | (+) 2638 | -0.005503 |
| 2 1 3 1 | 10 1 1 2 | 28 22 | (-) 2641 | 0.006087 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | (+) 2668 | 0.004197 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | (-) 2668 | -0.005134 |
| 2 1 3 1 | 10 2 1 2 | 28 23 | (+) 2669 | -0.003667 |
| 2 1 3 1 | 10 2 1 2 | 28 23 | (-) 2669 | 0.004791 |
| 2 1 3 1 | 2 3 1 2 | 20 24 | (-) 2689 | -0.006037 |
| 2 1 3 1 | 5 11 1 2 | 23 32 | (-) 2916 | -0.003155 |
| 2 1 3 1 | 6 11 1 2 | 24 32 | (-) 2917 | 0.003364 |
| 2 1 3 1 | 8 12 1 2 | 26 33 | (-) 2947 | -0.004148 |
| 2 1 3 1 | 4 21 1 2 | 22 42 | (-) 3195 | 0.003306 |
| 4 2 1 2 | 4 1 1 1 | 4 43 | (-) 3205 | -0.004297 |
| 4 2 1 2 | 2 1 2 1 | 6 43 | (-) 3207 | 0.005024 |
| 4 2 1 2 | 3 1 2 1 | 7 43 | (+) 3208 | 0.005902 |
| 4 2 1 2 | 3 1 2 1 | 7 43 | (-) 3208 | 0.007599 |
| 4 2 1 2 | 1 2 1 1 | 1 44 | (-) 3230 | 0.003699 |
| 4 2 1 2 | 3 2 1 1 | 3 44 | (+) 3232 | 0.003279 |
| 4 2 1 2 | 2 2 2 1 | 6 44 | (+) 3235 | 0.003124 |
| 4 2 1 2 | 2 2 2 1 | 6 44 | (-) 3235 | 0.004461 |
| 4 2 1 2 | 1 3 1 1 | 1 45 | (-) 3258 | -0.003765 |
| 4 2 1 2 | 4 3 1 1 | 4 45 | (-) 3261 | -0.004157 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | (+) 3288 | 0.004197 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | (-) 3288 | -0.005134 |
| 4 2 1 2 | 4 4 1 1 | 4 46 | (+) 3289 | -0.003666 |
| 4 2 1 2 | 4 4 1 1 | 4 46 | (-) 3289 | 0.004791 |
| 4 2 1 2 | 1 4 2 1 | 5 46 | (+) 3290 | -0.003569 |
| 4 2 1 2 | 1 4 2 1 | 5 46 | (-) 3290 | 0.005586 |
| 4 2 1 2 | 2 5 2 1 | 6 47 | (-) 3319 | -0.006037 |
| 4 2 1 2 | 3 9 2 1 | 7 51 | (+) 3432 | -0.002921 |
| 4 2 1 2 | 3 9 2 1 | 7 51 | (-) 3432 | 0.004705 |
| 3 2 2 2 | 9 2 1 1 | 17 44 | (+) 3246 | 0.004787 |
| 3 2 2 2 | 9 2 1 1 | 17 44 | (-) 3246 | -0.003063 |
| 3 2 2 2 | 7 8 1 1 | 15 50 | (-) 3412 | 0.002803 |
| 3 2 2 2 | 2 9 1 1 | 10 51 | (-) 3435 | 0.003445 |
| 3 2 2 2 | 9 9 1 1 | 17 51 | (-) 3442 | 0.003547 |
| 2 2 3 2 | 7 1 1 1 | 25 43 | (+) 3226 | -0.003859 |
| 2 2 3 2 | 8 1 1 1 | 26 43 | (+) 3227 | 0.005606 |
| 2 2 3 2 | 9 1 1 1 | 27 43 | (+) 3228 | 0.002833 |
| 2 2 3 2 | 10 1 1 1 | 28 43 | (+) 3229 | 0.003123 |
| 2 2 3 2 | 10 1 1 1 | 28 43 | (-) 3229 | 0.005397 |
| 2 2 3 2 | 4 2 1 1 | 22 44 | (-) 3251 | 0.006087 |
| 2 2 3 2 | 9 2 1 1 | 27 44 | (-) 3256 | -0.008420 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | (+) 3309 | 0.005503 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | (-) 3309 | -0.007814 |
| 4 3 1 3 | 2 4 1 1 | 2 56 | (-) 3567 | -0.003110 |
| 2 3 3 3 | 9 2 1 1 | 27 54 | (-) 3536 | -0.003155 |
| 2 3 3 3 | 10 2 1 1 | 28 54 | (-) 3537 | 0.003364 |
| 2 3 3 3 | 2 3 1 1 | 20 55 | (+) 3557 | 0.002846 |
| 2 3 3 3 | 2 3 1 1 | 20 55 | (-) 3557 | -0.004148 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.199533
Printed all double excitations greater than 0.002731
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 62
Number of t2 amplitudes : 4429
Total number of amplitudes in ccsd : 4491
Iter. 1: Coupled cluster RSTAR energy : -460.1247824183119519
Iter. 1: Coupled cluster CCSD energy : -460.1402217831225130
Iter. 2: Coupled cluster CCSD energy : -460.1440972241548479
Iter. 3: Coupled cluster CCSD energy : -460.1440803710884779
Iter. 4: Coupled cluster CCSD energy : -460.1440726322903174
Iter. 5: Coupled cluster CCSD energy : -460.1440715448844117
Iter. 6: Coupled cluster CCSD energy : -460.1440720762778938
Iter. 7: Coupled cluster CCSD energy : -460.1440723490756568
Iter. 8: Coupled cluster CCSD energy : -460.1440723163494226
Iter. 9: Coupled cluster CCSD energy : -460.1440723164958513
CCSD energy converged to within 0.10D-07 is -460.144072316496
Final 2-norm of the CC vector function: 2.80266490D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -459.9212725458
Total RSTAR energy: -460.1247824183
Total CCSD energy: -460.1440723165
+--------------------------------------------+
! 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: 4491
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 0.5654611987 15.3869819326
2 0.6122885436 16.6612188062
3 0.6512889277 17.7224732443
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.578611117835408
@@ 1 2 -459.531783772935910
@@ 1 3 -459.492783388759960
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.3870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6846 %
Double Excitation Contribution : 5.3154 %
||T1||/||T2|| : 4.2206
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.957274 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | 0.073031 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | 0.059124 |
| 2 1 2 1 | 2 1 1 2 | 44 22 | 968 | -0.051890 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | 0.059124 |
| 3 1 3 1 | 2 1 1 2 | 54 22 | 1453 | -0.051890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.194612
Printed all double excitations greater than 0.046110
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8396 %
Double Excitation Contribution : 3.1604 %
||T1||/||T2|| : 5.5355
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 43 | | -0.693288 |
| 3 3 | 1 1 | 53 | | 0.693288 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | -0.052975 |
| 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | 0.052975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.196814
Printed all double excitations greater than 0.035555
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2802 %
Double Excitation Contribution : 4.7198 %
||T1||/||T2|| : 4.4930
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 23 | | -0.749838 |
| 2 2 | 1 1 | 43 | | 0.316305 |
| 2 2 | 2 1 | 44 | | 0.280673 |
| 3 3 | 1 1 | 53 | | 0.316305 |
| 3 3 | 2 1 | 54 | | 0.280673 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 2 2 | 24 23 | 299 | -0.046423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.195223
Printed all double excitations greater than 0.043450
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8920
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 0.5417208757 14.7409748838
2 0.5719559299 15.5637125594
3 0.5845076588 15.9052624779
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.602351440774157
@@ 1 2 -459.572116386606183
@@ 1 3 -459.559564657672013
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8143 %
Double Excitation Contribution (+/-): 0.2377 % / 0.9480 %
||T1||/||T2|| : 9.1289
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.826739 |
| 1 1 | 2 2 | 23 | | 0.320844 |
| 1 1 | 4 2 | 25 | | -0.210307 |
| 2 2 | 1 1 | 43 | | 0.244617 |
| 3 3 | 1 1 | 53 | | 0.244617 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | 0.024020 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.024731 |
| 2 1 2 1 | 2 1 1 2 | 44 22 | (-) 968 | -0.021896 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.024731 |
| 3 1 3 1 | 2 1 1 2 | 54 22 | (-) 1453 | -0.021896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.198811
Printed all double excitations greater than 0.021778
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1445 %
Double Excitation Contribution (+/-): 0.2588 % / 0.5967 %
||T1||/||T2|| : 10.7654
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | -0.373422 |
| 2 2 | 1 1 | 43 | | 0.636372 |
| 3 3 | 1 1 | 53 | | 0.636372 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | 0.027489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.199143
Printed all double excitations greater than 0.018498
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1839 %
Double Excitation Contribution (+/-): 0.1546 % / 0.6616 %
||T1||/||T2|| : 11.0241
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.277874 |
| 1 1 | 2 2 | 23 | | -0.402798 |
| 1 1 | 3 2 | 24 | | 0.281752 |
| 2 2 | 2 1 | 44 | | -0.555088 |
| 3 3 | 2 1 | 54 | | -0.555088 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | -0.004062 |
| 1 1 1 1 | 2 1 2 1 | 23 1 | (+) 254 | -0.004656 |
| 1 1 1 1 | 4 1 2 1 | 25 1 | (+) 301 | 0.004367 |
| 1 1 1 1 | 4 1 2 1 | 25 1 | (-) 301 | 0.003728 |
| 1 1 1 1 | 6 1 2 1 | 27 1 | (-) 352 | 0.003738 |
| 1 1 1 1 | 2 2 2 1 | 23 2 | (-) 255 | 0.006093 |
| 1 1 1 1 | 4 2 2 1 | 25 2 | (-) 302 | -0.005872 |
| 1 1 1 1 | 8 2 2 1 | 29 2 | (-) 408 | -0.004190 |
| 1 1 1 1 | 9 2 2 1 | 30 2 | (-) 437 | 0.004056 |
| 1 1 1 1 | 1 3 2 1 | 22 3 | (-) 234 | -0.004280 |
| 1 1 1 1 | 4 3 2 1 | 25 3 | (-) 303 | 0.004287 |
| 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | 0.010686 |
| 1 1 1 1 | 4 1 2 2 | 25 22 | (-) 322 | 0.005856 |
| 1 1 1 1 | 3 2 2 2 | 24 23 | (-) 299 | -0.010120 |
| 1 1 1 1 | 4 2 2 2 | 25 23 | (-) 323 | -0.005123 |
| 1 1 1 1 | 8 2 2 2 | 29 23 | (-) 429 | 0.006010 |
| 1 1 1 1 | 8 3 2 2 | 29 24 | (-) 430 | -0.003690 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | (+) 947 | -0.003790 |
| 2 1 2 1 | 5 1 1 1 | 47 1 | (-) 1082 | -0.004417 |
| 2 1 2 1 | 2 2 1 1 | 44 2 | (+) 948 | 0.006254 |
| 2 1 2 1 | 2 2 1 1 | 44 2 | (-) 948 | 0.014274 |
| 2 1 2 1 | 2 3 1 1 | 44 3 | (+) 949 | -0.004410 |
| 2 1 2 1 | 2 3 1 1 | 44 3 | (-) 949 | -0.007529 |
| 2 1 2 1 | 2 4 1 1 | 44 4 | (-) 950 | -0.007116 |
| 2 1 2 1 | 2 5 1 1 | 44 5 | (+) 951 | 0.004173 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | (+) 925 | 0.005674 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.012582 |
| 2 1 2 1 | 2 1 1 2 | 44 22 | (-) 968 | -0.009321 |
| 2 1 2 1 | 4 1 1 2 | 46 22 | (-) 1057 | 0.004948 |
| 2 1 2 1 | 1 2 1 2 | 43 23 | (-) 926 | -0.009521 |
| 2 1 2 1 | 2 2 1 2 | 44 23 | (-) 969 | 0.010887 |
| 2 1 2 1 | 3 2 1 2 | 45 23 | (+) 1013 | -0.005501 |
| 2 1 2 1 | 3 2 1 2 | 45 23 | (-) 1013 | 0.007943 |
| 2 1 2 1 | 4 2 1 2 | 46 23 | (-) 1058 | -0.003651 |
| 2 1 2 1 | 7 2 1 2 | 49 23 | (-) 1199 | 0.004476 |
| 2 1 2 1 | 1 3 1 2 | 43 24 | (-) 927 | 0.005007 |
| 2 1 2 1 | 3 3 1 2 | 45 24 | (+) 1014 | 0.004163 |
| 2 1 2 1 | 3 3 1 2 | 45 24 | (-) 1014 | -0.006077 |
| 2 1 2 1 | 4 3 1 2 | 46 24 | (-) 1059 | 0.004365 |
| 2 1 2 1 | 7 3 1 2 | 49 24 | (-) 1200 | -0.003840 |
| 2 1 2 1 | 3 4 1 2 | 45 25 | (+) 1015 | 0.004282 |
| 2 1 2 1 | 3 4 1 2 | 45 25 | (-) 1015 | -0.004870 |
| 2 1 2 1 | 1 6 1 2 | 43 27 | (+) 930 | -0.003874 |
| 2 1 2 1 | 2 6 1 2 | 44 27 | (+) 973 | 0.004397 |
| 2 1 2 1 | 2 8 1 2 | 44 29 | (+) 975 | -0.006005 |
| 2 1 2 1 | 2 8 1 2 | 44 29 | (-) 975 | -0.003642 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | (+) 1432 | -0.003790 |
| 3 1 3 1 | 5 1 1 1 | 57 1 | (-) 1597 | -0.004417 |
| 3 1 3 1 | 2 2 1 1 | 54 2 | (+) 1433 | 0.006254 |
| 3 1 3 1 | 2 2 1 1 | 54 2 | (-) 1433 | 0.014274 |
| 3 1 3 1 | 2 3 1 1 | 54 3 | (+) 1434 | -0.004410 |
| 3 1 3 1 | 2 3 1 1 | 54 3 | (-) 1434 | -0.007529 |
| 3 1 3 1 | 2 4 1 1 | 54 4 | (-) 1435 | -0.007116 |
| 3 1 3 1 | 2 5 1 1 | 54 5 | (+) 1436 | -0.004173 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (+) 1400 | 0.005674 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.012582 |
| 3 1 3 1 | 2 1 1 2 | 54 22 | (-) 1453 | -0.009321 |
| 3 1 3 1 | 4 1 1 2 | 56 22 | (-) 1562 | 0.004948 |
| 3 1 3 1 | 1 2 1 2 | 53 23 | (-) 1401 | -0.009521 |
| 3 1 3 1 | 2 2 1 2 | 54 23 | (-) 1454 | 0.010887 |
| 3 1 3 1 | 3 2 1 2 | 55 23 | (+) 1508 | -0.005501 |
| 3 1 3 1 | 3 2 1 2 | 55 23 | (-) 1508 | 0.007943 |
| 3 1 3 1 | 4 2 1 2 | 56 23 | (-) 1563 | -0.003651 |
| 3 1 3 1 | 7 2 1 2 | 59 23 | (-) 1734 | 0.004476 |
| 3 1 3 1 | 1 3 1 2 | 53 24 | (-) 1402 | 0.005007 |
| 3 1 3 1 | 3 3 1 2 | 55 24 | (+) 1509 | 0.004163 |
| 3 1 3 1 | 3 3 1 2 | 55 24 | (-) 1509 | -0.006077 |
| 3 1 3 1 | 4 3 1 2 | 56 24 | (-) 1564 | 0.004365 |
| 3 1 3 1 | 7 3 1 2 | 59 24 | (-) 1735 | -0.003840 |
| 3 1 3 1 | 3 4 1 2 | 55 25 | (+) 1510 | 0.004282 |
| 3 1 3 1 | 3 4 1 2 | 55 25 | (-) 1510 | -0.004870 |
| 3 1 3 1 | 1 6 1 2 | 53 27 | (+) 1405 | -0.003874 |
| 3 1 3 1 | 2 6 1 2 | 54 27 | (+) 1458 | 0.004397 |
| 3 1 3 1 | 2 8 1 2 | 54 29 | (+) 1460 | -0.006005 |
| 3 1 3 1 | 2 8 1 2 | 54 29 | (-) 1460 | -0.003642 |
| 2 2 2 2 | 2 1 1 1 | 44 43 | (-) 989 | 0.009988 |
| 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | 0.006643 |
| 3 2 3 2 | 2 1 1 1 | 54 43 | (-) 1474 | 0.005957 |
| 3 2 3 2 | 1 2 1 1 | 53 44 | (-) 1422 | -0.005957 |
| 3 2 3 2 | 3 2 1 1 | 55 44 | (+) 1529 | -0.006673 |
| 3 2 3 2 | 7 2 1 1 | 59 44 | (+) 1755 | -0.003811 |
| 3 2 3 2 | 2 3 1 1 | 54 45 | (+) 1476 | -0.006673 |
| 3 2 3 2 | 2 7 1 1 | 54 49 | (+) 1480 | -0.003811 |
| 3 3 3 3 | 2 1 1 1 | 54 53 | (-) 1484 | 0.009988 |
| 2 2 1 1 | 2 1 1 1 | 2 1 | (-) 1955 | 0.003881 |
| 2 2 1 1 | 2 2 2 1 | 12 2 | (-) 2021 | 0.004548 |
| 2 2 1 1 | 5 2 2 1 | 15 2 | (-) 2060 | 0.004086 |
| 2 2 1 1 | 3 2 2 2 | 13 12 | (-) 2043 | 0.004566 |
| 1 2 2 1 | 2 2 1 1 | 22 2 | (-) 2186 | -0.009115 |
| 1 2 2 1 | 3 2 1 1 | 23 2 | (-) 2208 | 0.003995 |
| 1 2 2 1 | 5 2 1 1 | 25 2 | (-) 2255 | -0.013627 |
| 1 2 2 1 | 10 2 1 1 | 30 2 | (-) 2390 | 0.003646 |
| 1 2 2 1 | 2 2 1 2 | 22 12 | (-) 2196 | -0.006901 |
| 1 2 2 1 | 5 2 1 2 | 25 12 | (-) 2265 | -0.007191 |
| 1 2 2 1 | 6 2 1 2 | 26 12 | (-) 2290 | 0.004089 |
| 1 2 2 1 | 8 2 1 2 | 28 12 | (-) 2343 | -0.005177 |
| 1 2 2 1 | 11 2 1 2 | 31 12 | (-) 2430 | -0.007614 |
| 4 2 3 1 | 1 2 1 1 | 42 2 | (+) 2816 | 0.004173 |
| 4 2 3 1 | 1 2 1 1 | 42 2 | (-) 2816 | 0.013627 |
| 4 2 3 1 | 2 2 1 1 | 43 2 | (-) 2858 | -0.003646 |
| 4 2 3 1 | 1 2 1 2 | 42 12 | (-) 2826 | 0.007191 |
| 4 2 3 1 | 3 2 1 2 | 44 12 | (-) 2911 | 0.007614 |
| 1 1 2 2 | 2 1 1 1 | 22 21 | (-) 2205 | 0.003658 |
| 1 1 2 2 | 5 1 1 1 | 25 21 | (-) 2274 | 0.004483 |
| 1 1 2 2 | 5 2 1 1 | 25 22 | (-) 2275 | -0.006313 |
| 4 1 3 2 | 1 1 1 1 | 42 21 | (-) 2835 | -0.004483 |
| 4 1 3 2 | 1 2 1 1 | 42 22 | (-) 2836 | 0.006313 |
| 4 1 3 2 | 1 5 1 1 | 42 25 | (+) 2839 | 0.003691 |
| 4 1 3 2 | 3 5 1 1 | 44 25 | (+) 2924 | 0.008571 |
| 4 1 3 2 | 1 11 1 1 | 42 31 | (+) 2845 | 0.008571 |
| 3 3 1 1 | 2 1 1 1 | 2 1 | (-) 2990 | 0.003881 |
| 3 3 1 1 | 2 2 2 1 | 12 2 | (-) 3056 | 0.004548 |
| 3 3 1 1 | 5 2 2 1 | 15 2 | (-) 3095 | 0.004086 |
| 3 3 1 1 | 3 2 2 2 | 13 12 | (-) 3078 | 0.004566 |
| 4 3 2 1 | 1 2 1 1 | 21 2 | (+) 3200 | 0.004173 |
| 4 3 2 1 | 1 2 1 1 | 21 2 | (-) 3200 | 0.013627 |
| 4 3 2 1 | 2 2 1 1 | 22 2 | (-) 3221 | -0.003646 |
| 4 3 2 1 | 1 2 1 2 | 21 12 | (-) 3210 | 0.007191 |
| 4 3 2 1 | 3 2 1 2 | 23 12 | (-) 3253 | 0.007614 |
| 1 3 3 1 | 2 2 1 1 | 26 2 | (-) 3315 | -0.009115 |
| 1 3 3 1 | 3 2 1 1 | 27 2 | (-) 3341 | 0.003995 |
| 1 3 3 1 | 5 2 1 1 | 29 2 | (-) 3396 | 0.013627 |
| 1 3 3 1 | 10 2 1 1 | 34 2 | (-) 3551 | -0.003646 |
| 1 3 3 1 | 2 2 1 2 | 26 12 | (-) 3325 | -0.006901 |
| 1 3 3 1 | 5 2 1 2 | 29 12 | (-) 3406 | 0.007191 |
| 1 3 3 1 | 6 2 1 2 | 30 12 | (-) 3435 | 0.004089 |
| 1 3 3 1 | 8 2 1 2 | 32 12 | (-) 3496 | -0.005177 |
| 1 3 3 1 | 11 2 1 2 | 35 12 | (-) 3595 | 0.007614 |
| 1 4 3 2 | 1 1 1 1 | 25 21 | (-) 3309 | 0.004483 |
| 1 4 3 2 | 2 1 1 1 | 26 21 | (-) 3334 | -0.006313 |
| 1 1 3 3 | 2 1 1 1 | 26 25 | (-) 3338 | 0.003658 |
| 1 1 3 3 | 5 1 1 1 | 29 25 | (-) 3419 | -0.004483 |
| 1 1 3 3 | 5 2 1 1 | 29 26 | (-) 3420 | 0.006313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.199182
Printed all double excitations greater than 0.003614
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 4095
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 0.3862222551 10.5096421728
2 0.4830626631 13.1448037242
3 0.5833876771 15.8747862236
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.757850061437750
@@ 2 2 -459.661009653353915
@@ 2 3 -459.560684639442854
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5096 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3511 %
Double Excitation Contribution : 3.6489 %
||T1||/||T2|| : 5.1386
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.968769 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 8 1 2 | 4 29 | 1264 | 0.038789 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | 0.079947 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | 0.057925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.196317
Printed all double excitations greater than 0.038204
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5749 %
Double Excitation Contribution : 3.4251 %
||T1||/||T2|| : 5.3100
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 22 | | 0.915403 |
| 1 2 | 3 1 | 23 | | -0.277465 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | 0.056987 |
| 4 1 3 1 | 3 8 1 2 | 44 29 | 1304 | 0.039844 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.196545
Printed all double excitations greater than 0.037014
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8938 %
Double Excitation Contribution : 4.1062 %
||T1||/||T2|| : 4.8325
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 22 | | 0.295454 |
| 1 2 | 3 1 | 23 | | 0.922817 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | 0.078841 |
| 1 1 2 1 | 17 10 1 2 | 37 31 | 1387 | 0.041398 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | 0.048111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.195851
Printed all double excitations greater than 0.040528
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8145
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 0.3740014597 10.1770974149
2 0.4419215495 12.0252970748
3 0.5687273189 15.4758575857
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.770070856798611
@@ 2 2 -459.702150766969908
@@ 2 3 -459.575344997580885
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9598 %
Double Excitation Contribution (+/-): 0.2224 % / 0.8178 %
||T1||/||T2|| : 9.7538
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.963548 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | -0.035033 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (+) 1293 | 0.022035 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | -0.028804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.198957
Printed all double excitations greater than 0.020398
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2354 %
Double Excitation Contribution (+/-): 0.1302 % / 0.6344 %
||T1||/||T2|| : 11.3924
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 22 | | 0.882156 |
| 1 2 | 3 1 | 23 | | -0.373110 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | -0.021483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.199234
Printed all double excitations greater than 0.017488
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9424 %
Double Excitation Contribution (+/-): 0.1955 % / 0.8621 %
||T1||/||T2|| : 9.6721
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 22 | | 0.382061 |
| 1 2 | 3 1 | 23 | | 0.904884 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | -0.026163 |
| 1 1 2 1 | 17 10 1 2 | 37 31 | (-) 1387 | -0.022509 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | -0.024726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.198940
Printed all double excitations greater than 0.020568
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 4095
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 0.3862222551 10.5096421728
2 0.4830626631 13.1448037242
3 0.5833876771 15.8747862236
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.757850061437750
@@ 3 2 -459.661009653353915
@@ 3 3 -459.560684639442854
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5096 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3511 %
Double Excitation Contribution : 3.6489 %
||T1||/||T2|| : 5.1386
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.968769 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | 0.057925 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | 0.079947 |
| 1 1 3 1 | 3 13 1 2 | 27 34 | 1512 | 0.038789 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.196317
Printed all double excitations greater than 0.038204
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5749 %
Double Excitation Contribution : 3.4251 %
||T1||/||T2|| : 5.3100
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | 0.915403 |
| 1 3 | 3 1 | 27 | | -0.277465 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 2 14 1 2 | 22 35 | 1552 | 0.039844 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | 0.056987 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.196545
Printed all double excitations greater than 0.037014
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8938 %
Double Excitation Contribution : 4.1062 %
||T1||/||T2|| : 4.8325
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | 0.295454 |
| 1 3 | 3 1 | 27 | | 0.922817 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 16 2 2 | 15 37 | 1635 | 0.041398 |
| 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | 0.048111 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | 0.078841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.195851
Printed all double excitations greater than 0.040528
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8145
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 0.3740014597 10.1770974149
2 0.4419215495 12.0252970748
3 0.5687273189 15.4758575857
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.770070856798611
@@ 3 2 -459.702150766969908
@@ 3 3 -459.575344997580885
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9598 %
Double Excitation Contribution (+/-): 0.2224 % / 0.8178 %
||T1||/||T2|| : 9.7538
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.963548 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | -0.028804 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | -0.035033 |
| 2 1 3 2 | 1 10 1 1 | 19 30 | (+) 3621 | -0.022035 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.198957
Printed all double excitations greater than 0.020398
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2354 %
Double Excitation Contribution (+/-): 0.1302 % / 0.6344 %
||T1||/||T2|| : 11.3924
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | 0.882156 |
| 1 3 | 3 1 | 27 | | -0.373110 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | -0.021483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.199234
Printed all double excitations greater than 0.017488
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9424 %
Double Excitation Contribution (+/-): 0.1955 % / 0.8621 %
||T1||/||T2|| : 9.6721
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | 0.382061 |
| 1 3 | 3 1 | 27 | | 0.904884 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 16 2 2 | 15 37 | (-) 1635 | -0.022509 |
| 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | -0.024726 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | -0.026163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.198940
Printed all double excitations greater than 0.020568
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3789
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 0.6122885608 16.6612192743
2 0.6148291711 16.7303527996
3 0.6577245913 17.8975965571
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.531783755732590
@@ 4 2 -459.529243145348289
@@ 4 3 -459.486347725235817
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1795 %
Double Excitation Contribution : 3.8205 %
||T1||/||T2|| : 5.0174
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.690921 |
| 3 2 | 1 1 | 9 | | 0.690921 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.057985 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.047603 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.047603 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.057985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.196142
Printed all double excitations greater than 0.039092
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3588 %
Double Excitation Contribution : 3.6412 %
||T1||/||T2|| : 5.1442
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.689134 |
| 3 2 | 1 1 | 9 | | -0.689134 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.044820 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.044820 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.044820 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.044820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.196325
Printed all double excitations greater than 0.038164
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5279 %
Double Excitation Contribution : 3.4721 %
||T1||/||T2|| : 5.2727
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 20 | | 0.690086 |
| 3 2 | 2 1 | 10 | | -0.690086 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.009725 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 46 | -0.009725 |
| 3 2 1 1 | 2 2 2 1 | 12 2 | 57 | 0.010147 |
| 3 2 1 1 | 2 2 1 2 | 2 12 | 497 | -0.010147 |
| 3 2 1 1 | 3 2 2 2 | 13 12 | 508 | 0.007581 |
| 3 2 1 1 | 2 3 2 2 | 12 13 | 552 | -0.007581 |
| 4 2 2 1 | 2 2 1 1 | 22 2 | 67 | -0.015989 |
| 4 2 2 1 | 3 2 1 1 | 23 2 | 68 | 0.008227 |
| 4 2 2 1 | 4 2 1 1 | 24 2 | 69 | 0.014163 |
| 4 2 2 1 | 2 2 1 2 | 22 12 | 517 | -0.015140 |
| 4 2 2 1 | 3 2 1 2 | 23 12 | 518 | 0.010645 |
| 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | -0.035258 |
| 1 2 3 1 | 2 2 1 1 | 26 2 | 71 | 0.008261 |
| 1 2 3 1 | 6 2 1 1 | 30 2 | 75 | 0.009716 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | 0.035258 |
| 1 2 3 1 | 19 2 1 1 | 43 2 | 88 | -0.009716 |
| 1 2 3 1 | 1 2 1 2 | 25 12 | 520 | -0.024913 |
| 1 2 3 1 | 2 2 1 2 | 26 12 | 521 | 0.007947 |
| 1 2 3 1 | 7 2 1 2 | 31 12 | 526 | -0.019420 |
| 1 2 3 1 | 18 2 1 2 | 42 12 | 537 | 0.024913 |
| 1 2 3 1 | 20 2 1 2 | 44 12 | 539 | 0.019420 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | -0.035258 |
| 3 1 1 2 | 2 1 2 1 | 12 21 | 912 | -0.024913 |
| 3 1 1 2 | 2 2 1 1 | 2 22 | 947 | 0.009716 |
| 3 1 1 2 | 2 3 2 1 | 12 23 | 1002 | -0.019420 |
| 3 1 1 2 | 2 6 1 1 | 2 26 | 1127 | 0.015989 |
| 3 1 1 2 | 2 6 2 1 | 12 26 | 1137 | 0.015140 |
| 3 1 1 2 | 2 7 1 1 | 2 27 | 1172 | -0.008227 |
| 3 1 1 2 | 2 7 2 1 | 12 27 | 1182 | -0.010645 |
| 3 1 1 2 | 2 8 1 1 | 2 28 | 1217 | -0.014163 |
| 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | -0.035258 |
| 3 1 1 2 | 2 9 2 1 | 12 29 | 1272 | -0.024913 |
| 3 1 1 2 | 2 10 1 1 | 2 30 | 1307 | -0.008261 |
| 3 1 1 2 | 2 10 2 1 | 12 30 | 1317 | -0.007947 |
| 3 1 1 2 | 2 14 1 1 | 2 34 | 1487 | 0.009716 |
| 3 1 1 2 | 2 15 2 1 | 12 35 | 1542 | -0.019420 |
| 4 1 2 2 | 2 1 1 1 | 22 21 | 922 | -0.009546 |
| 4 1 2 2 | 3 1 1 1 | 23 21 | 923 | 0.013533 |
| 4 1 2 2 | 2 9 1 1 | 22 29 | 1282 | -0.009546 |
| 4 1 2 2 | 3 9 1 1 | 23 29 | 1283 | 0.013533 |
| 1 1 3 2 | 2 1 1 1 | 26 21 | 926 | -0.007580 |
| 1 1 3 2 | 4 1 1 1 | 28 21 | 928 | 0.015734 |
| 1 1 3 2 | 1 6 1 1 | 25 26 | 1150 | -0.009546 |
| 1 1 3 2 | 18 6 1 1 | 42 26 | 1167 | 0.009546 |
| 1 1 3 2 | 1 7 1 1 | 25 27 | 1195 | 0.013533 |
| 1 1 3 2 | 18 7 1 1 | 42 27 | 1212 | -0.013533 |
| 1 1 3 2 | 2 9 1 1 | 26 29 | 1286 | -0.007580 |
| 1 1 3 2 | 4 9 1 1 | 28 29 | 1288 | 0.015734 |
| 1 1 3 2 | 1 10 1 1 | 25 30 | 1330 | -0.007580 |
| 1 1 3 2 | 18 10 1 1 | 42 30 | 1347 | 0.007580 |
| 1 1 3 2 | 1 12 1 1 | 25 32 | 1420 | 0.015734 |
| 1 1 3 2 | 18 12 1 1 | 42 32 | 1437 | -0.015734 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | 2141 | -0.007621 |
| 4 1 1 1 | 2 16 2 1 | 6 16 | 2451 | 0.012286 |
| 4 1 1 1 | 4 20 2 1 | 8 20 | 2565 | 0.016772 |
| 4 1 1 1 | 2 21 1 1 | 2 21 | 2587 | 0.014456 |
| 4 1 1 1 | 3 21 1 1 | 3 21 | 2588 | -0.023551 |
| 4 1 1 1 | 4 21 2 1 | 8 21 | 2593 | 0.007621 |
| 4 1 1 1 | 2 1 1 2 | 2 22 | 2615 | -0.012286 |
| 4 1 1 1 | 1 3 1 2 | 1 24 | 2670 | 0.013302 |
| 4 1 1 1 | 2 4 1 2 | 2 25 | 2699 | -0.021893 |
| 4 1 1 1 | 3 8 1 2 | 3 29 | 2812 | 0.008343 |
| 3 1 2 1 | 8 2 1 1 | 16 2 | 2069 | -0.023551 |
| 3 1 2 1 | 4 11 1 1 | 12 11 | 2317 | -0.018867 |
| 3 1 2 1 | 5 1 1 2 | 13 22 | 2626 | -0.023660 |
| 3 1 2 1 | 7 1 1 2 | 15 22 | 2628 | -0.016526 |
| 3 1 2 1 | 10 1 1 2 | 18 22 | 2631 | -0.017851 |
| 3 1 2 1 | 5 8 1 2 | 13 29 | 2822 | 0.010163 |
| 3 1 2 1 | 2 10 1 2 | 10 31 | 2875 | -0.017851 |
| 2 1 3 1 | 8 2 1 1 | 26 2 | 2079 | 0.023551 |
| 2 1 3 1 | 4 4 1 1 | 22 4 | 2131 | 0.007621 |
| 2 1 3 1 | 4 11 1 1 | 22 11 | 2327 | 0.018867 |
| 2 1 3 1 | 6 15 1 1 | 24 15 | 2441 | -0.012287 |
| 2 1 3 1 | 10 20 1 1 | 28 20 | 2585 | -0.013734 |
| 2 1 3 1 | 6 21 1 1 | 24 21 | 2609 | -0.018867 |
| 2 1 3 1 | 7 21 1 1 | 25 21 | 2610 | 0.010833 |
| 2 1 3 1 | 1 1 1 2 | 19 22 | 2632 | -0.010714 |
| 2 1 3 1 | 10 1 1 2 | 28 22 | 2641 | 0.017851 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | 2668 | -0.012317 |
| 2 1 3 1 | 10 2 1 2 | 28 23 | 2669 | 0.010659 |
| 2 1 3 1 | 2 3 1 2 | 20 24 | 2689 | -0.012702 |
| 2 1 3 1 | 2 10 1 2 | 20 31 | 2885 | 0.017851 |
| 2 1 3 1 | 6 11 1 2 | 24 32 | 2917 | 0.007479 |
| 2 1 3 1 | 8 12 1 2 | 26 33 | 2947 | -0.012023 |
| 2 1 3 1 | 4 21 1 2 | 22 42 | 3195 | -0.016772 |
| 4 2 1 2 | 4 1 1 1 | 4 43 | 3205 | 0.013734 |
| 4 2 1 2 | 2 1 2 1 | 6 43 | 3207 | -0.014456 |
| 4 2 1 2 | 3 1 2 1 | 7 43 | 3208 | -0.023551 |
| 4 2 1 2 | 1 2 1 1 | 1 44 | 3230 | -0.010833 |
| 4 2 1 2 | 2 2 2 1 | 6 44 | 3235 | -0.012286 |
| 4 2 1 2 | 1 3 1 1 | 1 45 | 3258 | 0.016526 |
| 4 2 1 2 | 4 3 1 1 | 4 45 | 3261 | 0.017851 |
| 4 2 1 2 | 1 3 2 1 | 5 45 | 3262 | 0.010714 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | 3288 | 0.012317 |
| 4 2 1 2 | 4 4 1 1 | 4 46 | 3289 | -0.010659 |
| 4 2 1 2 | 1 4 2 1 | 5 46 | 3290 | -0.013302 |
| 4 2 1 2 | 2 5 2 1 | 6 47 | 3319 | 0.012702 |
| 4 2 1 2 | 3 9 2 1 | 7 51 | 3432 | -0.010163 |
| 3 2 2 2 | 4 1 1 1 | 12 43 | 3213 | 0.007621 |
| 3 2 2 2 | 9 9 1 1 | 17 51 | 3442 | -0.008343 |
| 2 2 3 2 | 10 1 1 1 | 28 43 | 3229 | -0.018867 |
| 2 2 3 2 | 4 2 1 1 | 22 44 | 3251 | -0.017851 |
| 2 2 3 2 | 9 2 1 1 | 27 44 | 3256 | 0.023660 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | 3309 | 0.021893 |
| 3 3 2 3 | 6 1 1 1 | 14 53 | 3495 | -0.017851 |
| 2 3 3 3 | 6 1 1 1 | 24 53 | 3505 | 0.017851 |
| 2 3 3 3 | 10 2 1 1 | 28 54 | 3537 | -0.007479 |
| 2 3 3 3 | 2 3 1 1 | 20 55 | 3557 | 0.012023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.196497
Printed all double excitations greater than 0.007453
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 7550
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 0.5947452977 16.1838428037
2 0.6160209583 16.7627829765
3 0.6285539660 17.1038234652
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.549327018761062
@@ 4 2 -459.528051358238486
@@ 4 3 -459.515518350508216
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1195 %
Double Excitation Contribution (+/-): 0.1511 % / 0.7294 %
||T1||/||T2|| : 10.6102
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.695752 |
| 3 2 | 1 1 | 9 | | 0.695752 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.020785 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.020785 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.199118
Printed all double excitations greater than 0.018767
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8981 %
Double Excitation Contribution (+/-): 0.1623 % / 0.9396 %
||T1||/||T2|| : 9.4737
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | -0.699904 |
| 3 2 | 1 1 | 9 | | 0.699904 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.027487 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.027487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.198895
Printed all double excitations greater than 0.020995
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2798 %
Double Excitation Contribution (+/-): 0.1108 % / 0.6093 %
||T1||/||T2|| : 11.7413
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 20 | | 0.693859 |
| 3 2 | 2 1 | 10 | | 0.693859 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | 0.017675 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | -0.017675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.199279
Printed all double excitations greater than 0.016972
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 62
Number of t2 amplitudes : 4429
Total number of amplitudes in ccsd : 4491
Iter. 1: Coupled cluster RSTAR energy : -460.1440723164958513
Iter. 1: Coupled cluster CC3 energy : -460.1509018336112149
Iter. 2: Coupled cluster CC3 energy : -460.1512889454412516
Iter. 3: Coupled cluster CC3 energy : -460.1513622631408111
Iter. 4: Coupled cluster CC3 energy : -460.1513640120007267
Iter. 5: Coupled cluster CC3 energy : -460.1513635383525411
Iter. 6: Coupled cluster CC3 energy : -460.1513636216665191
Iter. 7: Coupled cluster CC3 energy : -460.1513636491396824
Iter. 8: Coupled cluster CC3 energy : -460.1513636459105783
CC3 energy converged to within 0.10D-07 is -460.151363645911
Final 2-norm of the CC vector function: 2.90271739D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -459.9212725458
Total RSTAR energy: -460.1440723165
Total CC3 energy: -460.1513636459
+--------------------------------------------+
! 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: 4491
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= 0.651289
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5628191534 15.3150882232
2 0.6103552189 16.6086103662
3 0.6495015613 17.6738365287
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.588544492535334
@@ 1 2 -459.541008427004385
@@ 1 3 -459.501862084638560
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.3151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4544 %
Double Excitation Contribution : 6.5456 %
||T1||/||T2|| : 3.7785
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.951078 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | 0.081399 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | 0.069212 |
| 2 1 2 1 | 2 1 1 2 | 44 22 | 968 | -0.059086 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | 0.069212 |
| 3 1 3 1 | 2 1 1 2 | 54 22 | 1453 | -0.059086 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.193344
Printed all double excitations greater than 0.051169
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6086 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3745 %
Double Excitation Contribution : 3.6255 %
||T1||/||T2|| : 5.1558
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 43 | | -0.691756 |
| 3 3 | 1 1 | 53 | | 0.691756 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | -0.056983 |
| 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | 0.056983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.196341
Printed all double excitations greater than 0.038082
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4947 %
Double Excitation Contribution : 5.5053 %
||T1||/||T2|| : 4.1430
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 23 | | -0.739387 |
| 2 2 | 1 1 | 43 | | 0.331553 |
| 2 2 | 2 1 | 44 | | 0.272646 |
| 3 3 | 1 1 | 53 | | 0.331553 |
| 3 3 | 2 1 | 54 | | 0.272646 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 2 2 | 24 23 | 299 | -0.050902 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.194417
Printed all double excitations greater than 0.046927
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= 0.649502
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.562820 15.315099
2 0.610356 16.608643
3 0.649503 17.673870
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 -459.501860864439664
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.3151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4544 %
Double Excitation Contribution : 6.5456 %
||T1||/||T2|| : 3.7785
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.951078 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | 0.081399 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | 0.069212 |
| 2 1 2 1 | 2 1 1 2 | 44 22 | 968 | -0.059086 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | 0.069212 |
| 3 1 3 1 | 2 1 1 2 | 54 22 | 1453 | -0.059086 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.193344
Printed all double excitations greater than 0.051169
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6086 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3745 %
Double Excitation Contribution : 3.6255 %
||T1||/||T2|| : 5.1558
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 43 | | -0.691756 |
| 3 3 | 1 1 | 53 | | 0.691756 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | -0.056983 |
| 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | 0.056983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.196341
Printed all double excitations greater than 0.038082
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6739 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4947 %
Double Excitation Contribution : 5.5053 %
||T1||/||T2|| : 4.1430
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 23 | | -0.739387 |
| 2 2 | 1 1 | 43 | | 0.331553 |
| 2 2 | 2 1 | 44 | | 0.272646 |
| 3 3 | 1 1 | 53 | | 0.331553 |
| 3 3 | 2 1 | 54 | | 0.272646 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 2 2 | 24 23 | 299 | -0.050902 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.194417
Printed all double excitations greater than 0.046927
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= 0.610356
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.562862 15.316253
2 0.610404 16.609941
Converged root to diff. -0.000048 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.540959510517098
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.3163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4751 %
Double Excitation Contribution : 6.5249 %
||T1||/||T2|| : 3.7850
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.951191 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | 0.081261 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | 0.069012 |
| 2 1 2 1 | 2 1 1 2 | 44 22 | 968 | -0.058972 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | 0.069012 |
| 3 1 3 1 | 2 1 1 2 | 54 22 | 1453 | -0.058972 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.193365
Printed all double excitations greater than 0.051088
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3810 %
Double Excitation Contribution : 3.6190 %
||T1||/||T2|| : 5.1606
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 43 | | -0.691780 |
| 3 3 | 1 1 | 53 | | 0.691780 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | -0.056916 |
| 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | 0.056916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.196348
Printed all double excitations greater than 0.038047
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.562862
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.562911 15.317582
Converged root to diff. -0.000049 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.588452853505032
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.3176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5001 %
Double Excitation Contribution : 6.4999 %
||T1||/||T2|| : 3.7927
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.951319 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | 0.081107 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | 0.068800 |
| 2 1 2 1 | 2 1 1 2 | 44 22 | 968 | -0.058834 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | 0.068800 |
| 3 1 3 1 | 2 1 1 2 | 54 22 | 1453 | -0.058834 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.193391
Printed all double excitations greater than 0.050990
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8920
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= 0.584508
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5402245943 14.7002589950
2 0.5709125858 15.5353217239
3 0.5838757812 15.8880682124
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.611139051617158
@@ 1 2 -459.580451060060966
@@ 1 3 -459.567487864736563
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5455 %
Double Excitation Contribution (+/-): 0.2929 % / 1.1616 %
||T1||/||T2|| : 8.2312
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.833795 |
| 1 1 | 2 2 | 23 | | 0.315985 |
| 1 1 | 4 2 | 25 | | -0.209643 |
| 2 2 | 1 1 | 43 | | 0.234928 |
| 3 3 | 1 1 | 53 | | 0.234928 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | 0.027110 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.029070 |
| 2 1 2 1 | 2 1 1 2 | 44 22 | (-) 968 | -0.025043 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.029070 |
| 3 1 3 1 | 2 1 1 2 | 54 22 | (-) 1453 | -0.025043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.198540
Printed all double excitations greater than 0.024120
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0126 %
Double Excitation Contribution (+/-): 0.3050 % / 0.6824 %
||T1||/||T2|| : 10.0137
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | -0.356829 |
| 2 2 | 1 1 | 43 | | 0.641109 |
| 3 3 | 1 1 | 53 | | 0.641109 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | 0.030989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.199010
Printed all double excitations greater than 0.019874
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0745 %
Double Excitation Contribution (+/-): 0.1732 % / 0.7523 %
||T1||/||T2|| : 10.3463
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.267080 |
| 1 1 | 2 2 | 23 | | -0.417395 |
| 1 1 | 3 2 | 24 | | 0.286549 |
| 2 2 | 2 1 | 44 | | -0.549465 |
| 3 3 | 2 1 | 54 | | -0.549465 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | -0.004349 |
| 1 1 1 1 | 2 1 2 1 | 23 1 | (+) 254 | -0.005051 |
| 1 1 1 1 | 4 1 2 1 | 25 1 | (+) 301 | 0.004509 |
| 1 1 1 1 | 2 2 2 1 | 23 2 | (-) 255 | 0.006711 |
| 1 1 1 1 | 3 2 2 1 | 24 2 | (-) 278 | -0.004025 |
| 1 1 1 1 | 4 2 2 1 | 25 2 | (-) 302 | -0.006464 |
| 1 1 1 1 | 8 2 2 1 | 29 2 | (-) 408 | -0.004383 |
| 1 1 1 1 | 9 2 2 1 | 30 2 | (-) 437 | 0.004272 |
| 1 1 1 1 | 1 3 2 1 | 22 3 | (-) 234 | -0.004509 |
| 1 1 1 1 | 4 3 2 1 | 25 3 | (-) 303 | 0.004605 |
| 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | 0.011725 |
| 1 1 1 1 | 4 1 2 2 | 25 22 | (-) 322 | 0.006392 |
| 1 1 1 1 | 3 2 2 2 | 24 23 | (-) 299 | -0.011194 |
| 1 1 1 1 | 4 2 2 2 | 25 23 | (-) 323 | -0.005638 |
| 1 1 1 1 | 8 2 2 2 | 29 23 | (-) 429 | 0.006370 |
| 1 1 1 1 | 8 3 2 2 | 29 24 | (-) 430 | -0.003883 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | (+) 947 | -0.003881 |
| 2 1 2 1 | 5 1 1 1 | 47 1 | (-) 1082 | -0.004316 |
| 2 1 2 1 | 2 2 1 1 | 44 2 | (+) 948 | 0.006854 |
| 2 1 2 1 | 2 2 1 1 | 44 2 | (-) 948 | 0.015586 |
| 2 1 2 1 | 2 3 1 1 | 44 3 | (+) 949 | -0.004778 |
| 2 1 2 1 | 2 3 1 1 | 44 3 | (-) 949 | -0.008159 |
| 2 1 2 1 | 2 4 1 1 | 44 4 | (-) 950 | -0.007635 |
| 2 1 2 1 | 2 5 1 1 | 44 5 | (+) 951 | 0.004375 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | (+) 925 | 0.006493 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.014242 |
| 2 1 2 1 | 2 1 1 2 | 44 22 | (-) 968 | -0.010423 |
| 2 1 2 1 | 4 1 1 2 | 46 22 | (-) 1057 | 0.005052 |
| 2 1 2 1 | 1 2 1 2 | 43 23 | (-) 926 | -0.010987 |
| 2 1 2 1 | 2 2 1 2 | 44 23 | (-) 969 | 0.012085 |
| 2 1 2 1 | 3 2 1 2 | 45 23 | (+) 1013 | -0.006014 |
| 2 1 2 1 | 3 2 1 2 | 45 23 | (-) 1013 | 0.008298 |
| 2 1 2 1 | 4 2 1 2 | 46 23 | (-) 1058 | -0.003921 |
| 2 1 2 1 | 7 2 1 2 | 49 23 | (-) 1199 | 0.004521 |
| 2 1 2 1 | 1 3 1 2 | 43 24 | (-) 927 | 0.005515 |
| 2 1 2 1 | 3 3 1 2 | 45 24 | (+) 1014 | 0.004433 |
| 2 1 2 1 | 3 3 1 2 | 45 24 | (-) 1014 | -0.006377 |
| 2 1 2 1 | 4 3 1 2 | 46 24 | (-) 1059 | 0.004577 |
| 2 1 2 1 | 7 3 1 2 | 49 24 | (-) 1200 | -0.003860 |
| 2 1 2 1 | 3 4 1 2 | 45 25 | (+) 1015 | 0.004519 |
| 2 1 2 1 | 3 4 1 2 | 45 25 | (-) 1015 | -0.005070 |
| 2 1 2 1 | 1 6 1 2 | 43 27 | (+) 930 | -0.004149 |
| 2 1 2 1 | 2 6 1 2 | 44 27 | (+) 973 | 0.004763 |
| 2 1 2 1 | 2 8 1 2 | 44 29 | (+) 975 | -0.006371 |
| 2 1 2 1 | 2 8 1 2 | 44 29 | (-) 975 | -0.003993 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | (+) 1432 | -0.003881 |
| 3 1 3 1 | 5 1 1 1 | 57 1 | (-) 1597 | -0.004316 |
| 3 1 3 1 | 2 2 1 1 | 54 2 | (+) 1433 | 0.006854 |
| 3 1 3 1 | 2 2 1 1 | 54 2 | (-) 1433 | 0.015586 |
| 3 1 3 1 | 2 3 1 1 | 54 3 | (+) 1434 | -0.004778 |
| 3 1 3 1 | 2 3 1 1 | 54 3 | (-) 1434 | -0.008159 |
| 3 1 3 1 | 2 4 1 1 | 54 4 | (-) 1435 | -0.007635 |
| 3 1 3 1 | 2 5 1 1 | 54 5 | (+) 1436 | -0.004375 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (+) 1400 | 0.006493 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.014242 |
| 3 1 3 1 | 2 1 1 2 | 54 22 | (-) 1453 | -0.010423 |
| 3 1 3 1 | 4 1 1 2 | 56 22 | (-) 1562 | 0.005052 |
| 3 1 3 1 | 1 2 1 2 | 53 23 | (-) 1401 | -0.010987 |
| 3 1 3 1 | 2 2 1 2 | 54 23 | (-) 1454 | 0.012085 |
| 3 1 3 1 | 3 2 1 2 | 55 23 | (+) 1508 | -0.006014 |
| 3 1 3 1 | 3 2 1 2 | 55 23 | (-) 1508 | 0.008298 |
| 3 1 3 1 | 4 2 1 2 | 56 23 | (-) 1563 | -0.003921 |
| 3 1 3 1 | 7 2 1 2 | 59 23 | (-) 1734 | 0.004521 |
| 3 1 3 1 | 1 3 1 2 | 53 24 | (-) 1402 | 0.005515 |
| 3 1 3 1 | 3 3 1 2 | 55 24 | (+) 1509 | 0.004433 |
| 3 1 3 1 | 3 3 1 2 | 55 24 | (-) 1509 | -0.006377 |
| 3 1 3 1 | 4 3 1 2 | 56 24 | (-) 1564 | 0.004577 |
| 3 1 3 1 | 7 3 1 2 | 59 24 | (-) 1735 | -0.003860 |
| 3 1 3 1 | 3 4 1 2 | 55 25 | (+) 1510 | 0.004519 |
| 3 1 3 1 | 3 4 1 2 | 55 25 | (-) 1510 | -0.005070 |
| 3 1 3 1 | 1 6 1 2 | 53 27 | (+) 1405 | -0.004149 |
| 3 1 3 1 | 2 6 1 2 | 54 27 | (+) 1458 | 0.004763 |
| 3 1 3 1 | 2 8 1 2 | 54 29 | (+) 1460 | -0.006371 |
| 3 1 3 1 | 2 8 1 2 | 54 29 | (-) 1460 | -0.003993 |
| 2 2 2 2 | 2 1 1 1 | 44 43 | (-) 989 | 0.010558 |
| 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | 0.007541 |
| 3 2 3 2 | 2 1 1 1 | 54 43 | (-) 1474 | 0.006501 |
| 3 2 3 2 | 1 2 1 1 | 53 44 | (-) 1422 | -0.006501 |
| 3 2 3 2 | 3 2 1 1 | 55 44 | (+) 1529 | -0.007041 |
| 3 2 3 2 | 7 2 1 1 | 59 44 | (+) 1755 | -0.003850 |
| 3 2 3 2 | 2 3 1 1 | 54 45 | (+) 1476 | -0.007041 |
| 3 2 3 2 | 2 7 1 1 | 54 49 | (+) 1480 | -0.003850 |
| 3 3 3 3 | 2 1 1 1 | 54 53 | (-) 1484 | 0.010558 |
| 2 2 1 1 | 2 1 1 1 | 2 1 | (-) 1955 | 0.003987 |
| 2 2 1 1 | 2 2 2 1 | 12 2 | (-) 2021 | 0.004664 |
| 2 2 1 1 | 5 2 2 1 | 15 2 | (-) 2060 | 0.004081 |
| 2 2 1 1 | 3 2 2 2 | 13 12 | (-) 2043 | 0.004724 |
| 1 2 2 1 | 2 2 1 1 | 22 2 | (-) 2186 | -0.009791 |
| 1 2 2 1 | 3 2 1 1 | 23 2 | (-) 2208 | 0.004334 |
| 1 2 2 1 | 5 2 1 1 | 25 2 | (-) 2255 | -0.014249 |
| 1 2 2 1 | 2 2 1 2 | 22 12 | (-) 2196 | -0.007739 |
| 1 2 2 1 | 5 2 1 2 | 25 12 | (-) 2265 | -0.007524 |
| 1 2 2 1 | 6 2 1 2 | 26 12 | (-) 2290 | 0.004302 |
| 1 2 2 1 | 8 2 1 2 | 28 12 | (-) 2343 | -0.005257 |
| 1 2 2 1 | 11 2 1 2 | 31 12 | (-) 2430 | -0.007622 |
| 4 2 3 1 | 1 2 1 1 | 42 2 | (+) 2816 | 0.004375 |
| 4 2 3 1 | 1 2 1 1 | 42 2 | (-) 2816 | 0.014249 |
| 4 2 3 1 | 1 2 1 2 | 42 12 | (-) 2826 | 0.007524 |
| 4 2 3 1 | 3 2 1 2 | 44 12 | (-) 2911 | 0.007622 |
| 1 1 2 2 | 2 1 1 1 | 22 21 | (-) 2205 | 0.004294 |
| 1 1 2 2 | 5 1 1 1 | 25 21 | (-) 2274 | 0.004892 |
| 1 1 2 2 | 5 2 1 1 | 25 22 | (-) 2275 | -0.007390 |
| 1 1 2 2 | 5 3 1 1 | 25 23 | (-) 2276 | 0.004058 |
| 4 1 3 2 | 1 1 1 1 | 42 21 | (-) 2835 | -0.004892 |
| 4 1 3 2 | 1 2 1 1 | 42 22 | (-) 2836 | 0.007390 |
| 4 1 3 2 | 1 3 1 1 | 42 23 | (-) 2837 | -0.004058 |
| 4 1 3 2 | 1 5 1 1 | 42 25 | (+) 2839 | 0.004097 |
| 4 1 3 2 | 3 5 1 1 | 44 25 | (+) 2924 | 0.008665 |
| 4 1 3 2 | 1 11 1 1 | 42 31 | (+) 2845 | 0.008665 |
| 3 3 1 1 | 2 1 1 1 | 2 1 | (-) 2990 | 0.003987 |
| 3 3 1 1 | 2 2 2 1 | 12 2 | (-) 3056 | 0.004664 |
| 3 3 1 1 | 5 2 2 1 | 15 2 | (-) 3095 | 0.004081 |
| 3 3 1 1 | 3 2 2 2 | 13 12 | (-) 3078 | 0.004724 |
| 4 3 2 1 | 1 2 1 1 | 21 2 | (+) 3200 | 0.004375 |
| 4 3 2 1 | 1 2 1 1 | 21 2 | (-) 3200 | 0.014249 |
| 4 3 2 1 | 1 2 1 2 | 21 12 | (-) 3210 | 0.007524 |
| 4 3 2 1 | 3 2 1 2 | 23 12 | (-) 3253 | 0.007622 |
| 1 3 3 1 | 2 2 1 1 | 26 2 | (-) 3315 | -0.009791 |
| 1 3 3 1 | 3 2 1 1 | 27 2 | (-) 3341 | 0.004334 |
| 1 3 3 1 | 5 2 1 1 | 29 2 | (-) 3396 | 0.014249 |
| 1 3 3 1 | 2 2 1 2 | 26 12 | (-) 3325 | -0.007739 |
| 1 3 3 1 | 5 2 1 2 | 29 12 | (-) 3406 | 0.007524 |
| 1 3 3 1 | 6 2 1 2 | 30 12 | (-) 3435 | 0.004302 |
| 1 3 3 1 | 8 2 1 2 | 32 12 | (-) 3496 | -0.005257 |
| 1 3 3 1 | 11 2 1 2 | 35 12 | (-) 3595 | 0.007622 |
| 1 4 3 2 | 1 1 1 1 | 25 21 | (-) 3309 | 0.004892 |
| 1 4 3 2 | 2 1 1 1 | 26 21 | (-) 3334 | -0.007390 |
| 1 4 3 2 | 3 1 1 1 | 27 21 | (-) 3360 | 0.004058 |
| 1 1 3 3 | 2 1 1 1 | 26 25 | (-) 3338 | 0.004294 |
| 1 1 3 3 | 5 1 1 1 | 29 25 | (-) 3419 | -0.004892 |
| 1 1 3 3 | 5 2 1 1 | 29 26 | (-) 3420 | 0.007390 |
| 1 1 3 3 | 5 3 1 1 | 29 27 | (-) 3421 | -0.004058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.199072
Printed all double excitations greater than 0.003848
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= 0.583876
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.540224 14.700245
2 0.570912 15.535318
3 0.583876 15.888070
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 -459.567487785596427
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5455 %
Double Excitation Contribution (+/-): 0.2929 % / 1.1616 %
||T1||/||T2|| : 8.2311
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.833801 |
| 1 1 | 2 2 | 23 | | 0.315983 |
| 1 1 | 4 2 | 25 | | -0.209644 |
| 2 2 | 1 1 | 43 | | 0.234921 |
| 3 3 | 1 1 | 53 | | 0.234921 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | 0.027110 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.029070 |
| 2 1 2 1 | 2 1 1 2 | 44 22 | (-) 968 | -0.025044 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.029070 |
| 3 1 3 1 | 2 1 1 2 | 54 22 | (-) 1453 | -0.025044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.198540
Printed all double excitations greater than 0.024121
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0126 %
Double Excitation Contribution (+/-): 0.3050 % / 0.6824 %
||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 | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | -0.356821 |
| 2 2 | 1 1 | 43 | | 0.641111 |
| 3 3 | 1 1 | 53 | | 0.641111 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | 0.030989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.199010
Printed all double excitations greater than 0.019874
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0745 %
Double Excitation Contribution (+/-): 0.1732 % / 0.7523 %
||T1||/||T2|| : 10.3464
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.267073 |
| 1 1 | 2 2 | 23 | | -0.417397 |
| 1 1 | 3 2 | 24 | | 0.286549 |
| 2 2 | 2 1 | 44 | | -0.549465 |
| 3 3 | 2 1 | 54 | | -0.549465 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | -0.004349 |
| 1 1 1 1 | 2 1 2 1 | 23 1 | (+) 254 | -0.005051 |
| 1 1 1 1 | 4 1 2 1 | 25 1 | (+) 301 | 0.004509 |
| 1 1 1 1 | 2 2 2 1 | 23 2 | (-) 255 | 0.006711 |
| 1 1 1 1 | 3 2 2 1 | 24 2 | (-) 278 | -0.004025 |
| 1 1 1 1 | 4 2 2 1 | 25 2 | (-) 302 | -0.006464 |
| 1 1 1 1 | 8 2 2 1 | 29 2 | (-) 408 | -0.004383 |
| 1 1 1 1 | 9 2 2 1 | 30 2 | (-) 437 | 0.004272 |
| 1 1 1 1 | 1 3 2 1 | 22 3 | (-) 234 | -0.004509 |
| 1 1 1 1 | 4 3 2 1 | 25 3 | (-) 303 | 0.004605 |
| 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | 0.011725 |
| 1 1 1 1 | 4 1 2 2 | 25 22 | (-) 322 | 0.006391 |
| 1 1 1 1 | 3 2 2 2 | 24 23 | (-) 299 | -0.011194 |
| 1 1 1 1 | 4 2 2 2 | 25 23 | (-) 323 | -0.005638 |
| 1 1 1 1 | 8 2 2 2 | 29 23 | (-) 429 | 0.006370 |
| 1 1 1 1 | 8 3 2 2 | 29 24 | (-) 430 | -0.003883 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | (+) 947 | -0.003881 |
| 2 1 2 1 | 5 1 1 1 | 47 1 | (-) 1082 | -0.004316 |
| 2 1 2 1 | 2 2 1 1 | 44 2 | (+) 948 | 0.006854 |
| 2 1 2 1 | 2 2 1 1 | 44 2 | (-) 948 | 0.015586 |
| 2 1 2 1 | 2 3 1 1 | 44 3 | (+) 949 | -0.004778 |
| 2 1 2 1 | 2 3 1 1 | 44 3 | (-) 949 | -0.008159 |
| 2 1 2 1 | 2 4 1 1 | 44 4 | (-) 950 | -0.007635 |
| 2 1 2 1 | 2 5 1 1 | 44 5 | (+) 951 | 0.004375 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | (+) 925 | 0.006493 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.014242 |
| 2 1 2 1 | 2 1 1 2 | 44 22 | (-) 968 | -0.010423 |
| 2 1 2 1 | 4 1 1 2 | 46 22 | (-) 1057 | 0.005052 |
| 2 1 2 1 | 1 2 1 2 | 43 23 | (-) 926 | -0.010987 |
| 2 1 2 1 | 2 2 1 2 | 44 23 | (-) 969 | 0.012085 |
| 2 1 2 1 | 3 2 1 2 | 45 23 | (+) 1013 | -0.006014 |
| 2 1 2 1 | 3 2 1 2 | 45 23 | (-) 1013 | 0.008299 |
| 2 1 2 1 | 4 2 1 2 | 46 23 | (-) 1058 | -0.003921 |
| 2 1 2 1 | 7 2 1 2 | 49 23 | (-) 1199 | 0.004521 |
| 2 1 2 1 | 1 3 1 2 | 43 24 | (-) 927 | 0.005515 |
| 2 1 2 1 | 3 3 1 2 | 45 24 | (+) 1014 | 0.004433 |
| 2 1 2 1 | 3 3 1 2 | 45 24 | (-) 1014 | -0.006377 |
| 2 1 2 1 | 4 3 1 2 | 46 24 | (-) 1059 | 0.004577 |
| 2 1 2 1 | 7 3 1 2 | 49 24 | (-) 1200 | -0.003860 |
| 2 1 2 1 | 3 4 1 2 | 45 25 | (+) 1015 | 0.004519 |
| 2 1 2 1 | 3 4 1 2 | 45 25 | (-) 1015 | -0.005070 |
| 2 1 2 1 | 1 6 1 2 | 43 27 | (+) 930 | -0.004149 |
| 2 1 2 1 | 2 6 1 2 | 44 27 | (+) 973 | 0.004763 |
| 2 1 2 1 | 2 8 1 2 | 44 29 | (+) 975 | -0.006371 |
| 2 1 2 1 | 2 8 1 2 | 44 29 | (-) 975 | -0.003993 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | (+) 1432 | -0.003881 |
| 3 1 3 1 | 5 1 1 1 | 57 1 | (-) 1597 | -0.004316 |
| 3 1 3 1 | 2 2 1 1 | 54 2 | (+) 1433 | 0.006854 |
| 3 1 3 1 | 2 2 1 1 | 54 2 | (-) 1433 | 0.015586 |
| 3 1 3 1 | 2 3 1 1 | 54 3 | (+) 1434 | -0.004778 |
| 3 1 3 1 | 2 3 1 1 | 54 3 | (-) 1434 | -0.008159 |
| 3 1 3 1 | 2 4 1 1 | 54 4 | (-) 1435 | -0.007635 |
| 3 1 3 1 | 2 5 1 1 | 54 5 | (+) 1436 | -0.004375 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (+) 1400 | 0.006493 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.014242 |
| 3 1 3 1 | 2 1 1 2 | 54 22 | (-) 1453 | -0.010423 |
| 3 1 3 1 | 4 1 1 2 | 56 22 | (-) 1562 | 0.005052 |
| 3 1 3 1 | 1 2 1 2 | 53 23 | (-) 1401 | -0.010987 |
| 3 1 3 1 | 2 2 1 2 | 54 23 | (-) 1454 | 0.012085 |
| 3 1 3 1 | 3 2 1 2 | 55 23 | (+) 1508 | -0.006014 |
| 3 1 3 1 | 3 2 1 2 | 55 23 | (-) 1508 | 0.008299 |
| 3 1 3 1 | 4 2 1 2 | 56 23 | (-) 1563 | -0.003921 |
| 3 1 3 1 | 7 2 1 2 | 59 23 | (-) 1734 | 0.004521 |
| 3 1 3 1 | 1 3 1 2 | 53 24 | (-) 1402 | 0.005515 |
| 3 1 3 1 | 3 3 1 2 | 55 24 | (+) 1509 | 0.004433 |
| 3 1 3 1 | 3 3 1 2 | 55 24 | (-) 1509 | -0.006377 |
| 3 1 3 1 | 4 3 1 2 | 56 24 | (-) 1564 | 0.004577 |
| 3 1 3 1 | 7 3 1 2 | 59 24 | (-) 1735 | -0.003860 |
| 3 1 3 1 | 3 4 1 2 | 55 25 | (+) 1510 | 0.004519 |
| 3 1 3 1 | 3 4 1 2 | 55 25 | (-) 1510 | -0.005070 |
| 3 1 3 1 | 1 6 1 2 | 53 27 | (+) 1405 | -0.004149 |
| 3 1 3 1 | 2 6 1 2 | 54 27 | (+) 1458 | 0.004763 |
| 3 1 3 1 | 2 8 1 2 | 54 29 | (+) 1460 | -0.006371 |
| 3 1 3 1 | 2 8 1 2 | 54 29 | (-) 1460 | -0.003993 |
| 2 2 2 2 | 2 1 1 1 | 44 43 | (-) 989 | 0.010558 |
| 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | 0.007542 |
| 3 2 3 2 | 2 1 1 1 | 54 43 | (-) 1474 | 0.006501 |
| 3 2 3 2 | 1 2 1 1 | 53 44 | (-) 1422 | -0.006501 |
| 3 2 3 2 | 3 2 1 1 | 55 44 | (+) 1529 | -0.007041 |
| 3 2 3 2 | 7 2 1 1 | 59 44 | (+) 1755 | -0.003850 |
| 3 2 3 2 | 2 3 1 1 | 54 45 | (+) 1476 | -0.007041 |
| 3 2 3 2 | 2 7 1 1 | 54 49 | (+) 1480 | -0.003850 |
| 3 3 3 3 | 2 1 1 1 | 54 53 | (-) 1484 | 0.010558 |
| 2 2 1 1 | 2 1 1 1 | 2 1 | (-) 1955 | 0.003987 |
| 2 2 1 1 | 2 2 2 1 | 12 2 | (-) 2021 | 0.004664 |
| 2 2 1 1 | 5 2 2 1 | 15 2 | (-) 2060 | 0.004081 |
| 2 2 1 1 | 3 2 2 2 | 13 12 | (-) 2043 | 0.004724 |
| 1 2 2 1 | 2 2 1 1 | 22 2 | (-) 2186 | -0.009791 |
| 1 2 2 1 | 3 2 1 1 | 23 2 | (-) 2208 | 0.004334 |
| 1 2 2 1 | 5 2 1 1 | 25 2 | (-) 2255 | -0.014249 |
| 1 2 2 1 | 2 2 1 2 | 22 12 | (-) 2196 | -0.007739 |
| 1 2 2 1 | 5 2 1 2 | 25 12 | (-) 2265 | -0.007524 |
| 1 2 2 1 | 6 2 1 2 | 26 12 | (-) 2290 | 0.004302 |
| 1 2 2 1 | 8 2 1 2 | 28 12 | (-) 2343 | -0.005257 |
| 1 2 2 1 | 11 2 1 2 | 31 12 | (-) 2430 | -0.007622 |
| 4 2 3 1 | 1 2 1 1 | 42 2 | (+) 2816 | 0.004375 |
| 4 2 3 1 | 1 2 1 1 | 42 2 | (-) 2816 | 0.014249 |
| 4 2 3 1 | 1 2 1 2 | 42 12 | (-) 2826 | 0.007524 |
| 4 2 3 1 | 3 2 1 2 | 44 12 | (-) 2911 | 0.007622 |
| 1 1 2 2 | 2 1 1 1 | 22 21 | (-) 2205 | 0.004294 |
| 1 1 2 2 | 5 1 1 1 | 25 21 | (-) 2274 | 0.004892 |
| 1 1 2 2 | 5 2 1 1 | 25 22 | (-) 2275 | -0.007390 |
| 1 1 2 2 | 5 3 1 1 | 25 23 | (-) 2276 | 0.004058 |
| 4 1 3 2 | 1 1 1 1 | 42 21 | (-) 2835 | -0.004892 |
| 4 1 3 2 | 1 2 1 1 | 42 22 | (-) 2836 | 0.007390 |
| 4 1 3 2 | 1 3 1 1 | 42 23 | (-) 2837 | -0.004058 |
| 4 1 3 2 | 1 5 1 1 | 42 25 | (+) 2839 | 0.004097 |
| 4 1 3 2 | 3 5 1 1 | 44 25 | (+) 2924 | 0.008665 |
| 4 1 3 2 | 1 11 1 1 | 42 31 | (+) 2845 | 0.008665 |
| 3 3 1 1 | 2 1 1 1 | 2 1 | (-) 2990 | 0.003987 |
| 3 3 1 1 | 2 2 2 1 | 12 2 | (-) 3056 | 0.004664 |
| 3 3 1 1 | 5 2 2 1 | 15 2 | (-) 3095 | 0.004081 |
| 3 3 1 1 | 3 2 2 2 | 13 12 | (-) 3078 | 0.004724 |
| 4 3 2 1 | 1 2 1 1 | 21 2 | (+) 3200 | 0.004375 |
| 4 3 2 1 | 1 2 1 1 | 21 2 | (-) 3200 | 0.014249 |
| 4 3 2 1 | 1 2 1 2 | 21 12 | (-) 3210 | 0.007524 |
| 4 3 2 1 | 3 2 1 2 | 23 12 | (-) 3253 | 0.007622 |
| 1 3 3 1 | 2 2 1 1 | 26 2 | (-) 3315 | -0.009791 |
| 1 3 3 1 | 3 2 1 1 | 27 2 | (-) 3341 | 0.004334 |
| 1 3 3 1 | 5 2 1 1 | 29 2 | (-) 3396 | 0.014249 |
| 1 3 3 1 | 2 2 1 2 | 26 12 | (-) 3325 | -0.007739 |
| 1 3 3 1 | 5 2 1 2 | 29 12 | (-) 3406 | 0.007524 |
| 1 3 3 1 | 6 2 1 2 | 30 12 | (-) 3435 | 0.004302 |
| 1 3 3 1 | 8 2 1 2 | 32 12 | (-) 3496 | -0.005257 |
| 1 3 3 1 | 11 2 1 2 | 35 12 | (-) 3595 | 0.007622 |
| 1 4 3 2 | 1 1 1 1 | 25 21 | (-) 3309 | 0.004892 |
| 1 4 3 2 | 2 1 1 1 | 26 21 | (-) 3334 | -0.007390 |
| 1 4 3 2 | 3 1 1 1 | 27 21 | (-) 3360 | 0.004058 |
| 1 1 3 3 | 2 1 1 1 | 26 25 | (-) 3338 | 0.004294 |
| 1 1 3 3 | 5 1 1 1 | 29 25 | (-) 3419 | -0.004892 |
| 1 1 3 3 | 5 2 1 1 | 29 26 | (-) 3420 | 0.007390 |
| 1 1 3 3 | 5 3 1 1 | 29 27 | (-) 3421 | -0.004058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.199072
Printed all double excitations greater than 0.003848
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= 0.570912
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.540213 14.699953
2 0.570910 15.535248
Converged root to diff. 0.000003 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.580453775369335
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5452 %
Double Excitation Contribution (+/-): 0.2929 % / 1.1618 %
||T1||/||T2|| : 8.2304
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.833892 |
| 1 1 | 2 2 | 23 | | 0.315980 |
| 1 1 | 4 2 | 25 | | -0.209658 |
| 2 2 | 1 1 | 43 | | 0.234764 |
| 3 3 | 1 1 | 53 | | 0.234764 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | 0.027113 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.029073 |
| 2 1 2 1 | 2 1 1 2 | 44 22 | (-) 968 | -0.025046 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.029073 |
| 3 1 3 1 | 2 1 1 2 | 54 22 | (-) 1453 | -0.025046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.198540
Printed all double excitations greater than 0.024123
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0128 %
Double Excitation Contribution (+/-): 0.3050 % / 0.6822 %
||T1||/||T2|| : 10.0149
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | -0.356622 |
| 2 2 | 1 1 | 43 | | 0.641164 |
| 3 3 | 1 1 | 53 | | 0.641164 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | 0.030991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.199010
Printed all double excitations greater than 0.019871
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.540213
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.540252 14.701016
Converged root to diff. -0.000039 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.611111247801659
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5490 %
Double Excitation Contribution (+/-): 0.2920 % / 1.1590 %
||T1||/||T2|| : 8.2412
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.833948 |
| 1 1 | 2 2 | 23 | | 0.315953 |
| 1 1 | 4 2 | 25 | | -0.209643 |
| 2 2 | 1 1 | 43 | | 0.234740 |
| 3 3 | 1 1 | 53 | | 0.234740 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | 0.027069 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.029005 |
| 2 1 2 1 | 2 1 1 2 | 44 22 | (-) 968 | -0.025006 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.029005 |
| 3 1 3 1 | 2 1 1 2 | 54 22 | (-) 1453 | -0.025006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.198544
Printed all double excitations greater than 0.024092
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 4095
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= 0.583388
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3841385600 10.4529419451
2 0.4815353261 13.1032427703
3 0.5812238427 15.8159052965
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.767225085944801
@@ 2 2 -459.669828319767987
@@ 2 3 -459.570139803181291
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7021 %
Double Excitation Contribution : 4.2979 %
||T1||/||T2|| : 4.7188
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.965394 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 8 1 2 | 4 29 | 1264 | 0.044129 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | 0.088885 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | 0.067244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.195655
Printed all double excitations greater than 0.041463
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1032 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2012 %
Double Excitation Contribution : 3.7988 %
||T1||/||T2|| : 5.0323
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 22 | | 0.914540 |
| 1 2 | 3 1 | 23 | | -0.275392 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | 0.039839 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | 0.061989 |
| 4 1 3 1 | 3 8 1 2 | 44 29 | 1304 | 0.042432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.196164
Printed all double excitations greater than 0.038981
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8159 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2643 %
Double Excitation Contribution : 4.7357 %
||T1||/||T2|| : 4.4851
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 22 | | 0.292938 |
| 1 2 | 3 1 | 23 | | 0.920209 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | 0.085552 |
| 1 1 2 1 | 17 10 1 2 | 37 31 | 1387 | 0.046009 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | 0.054015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.195207
Printed all double excitations greater than 0.043523
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= 0.581224
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.384139 10.452964
2 0.481537 13.103297
3 0.581225 15.815943
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 -459.570138405959938
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7021 %
Double Excitation Contribution : 4.2979 %
||T1||/||T2|| : 4.7188
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.965394 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 8 1 2 | 4 29 | 1264 | 0.044129 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | 0.088885 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | 0.067244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.195655
Printed all double excitations greater than 0.041463
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2012 %
Double Excitation Contribution : 3.7988 %
||T1||/||T2|| : 5.0323
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 22 | | 0.914540 |
| 1 2 | 3 1 | 23 | | -0.275390 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | 0.039839 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | 0.061989 |
| 4 1 3 1 | 3 8 1 2 | 44 29 | 1304 | 0.042432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.196164
Printed all double excitations greater than 0.038981
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8159 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2643 %
Double Excitation Contribution : 4.7357 %
||T1||/||T2|| : 4.4851
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 22 | | 0.292934 |
| 1 2 | 3 1 | 23 | | 0.920210 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | 0.085552 |
| 1 1 2 1 | 17 10 1 2 | 37 31 | 1387 | 0.046009 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | 0.054015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.195207
Printed all double excitations greater than 0.043523
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= 0.481537
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.384232 10.455492
2 0.481646 13.106259
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= 0.481646
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.384232 10.455491
2 0.481646 13.106257
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 -459.669717559695641
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4555 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7290 %
Double Excitation Contribution : 4.2710 %
||T1||/||T2|| : 4.7343
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.965541 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 8 1 2 | 4 29 | 1264 | 0.043910 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | 0.088473 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | 0.066815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.195682
Printed all double excitations greater than 0.041333
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1063 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2138 %
Double Excitation Contribution : 3.7862 %
||T1||/||T2|| : 5.0410
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 22 | | 0.914617 |
| 1 2 | 3 1 | 23 | | -0.275379 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | 0.039655 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | 0.061802 |
| 4 1 3 1 | 3 8 1 2 | 44 29 | 1304 | 0.042357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.196177
Printed all double excitations greater than 0.038916
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.384232
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.384320 10.457878
Converged root to diff. -0.000088 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -459.767043683372719
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4579 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7527 %
Double Excitation Contribution : 4.2473 %
||T1||/||T2|| : 4.7481
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.965665 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 8 1 2 | 4 29 | 1264 | 0.043720 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | 0.088110 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | 0.066436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.195707
Printed all double excitations greater than 0.041218
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8145
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= 0.568727
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3723678285 10.1326440493
2 0.4411477806 12.0042417511
3 0.5671057410 15.4317322050
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.778995817391433
@@ 2 2 -459.710215865316684
@@ 2 3 -459.584257904948288
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7633 %
Double Excitation Contribution (+/-): 0.2733 % / 0.9634 %
||T1||/||T2|| : 8.9364
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.963016 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | -0.039114 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (+) 1293 | 0.026023 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | -0.033381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.198759
Printed all double excitations greater than 0.022242
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0042 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1481 %
Double Excitation Contribution (+/-): 0.1474 % / 0.7044 %
||T1||/||T2|| : 10.7884
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 22 | | 0.883607 |
| 1 2 | 3 1 | 23 | | -0.370446 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | -0.023481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.199146
Printed all double excitations greater than 0.018459
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7618 %
Double Excitation Contribution (+/-): 0.2354 % / 1.0027 %
||T1||/||T2|| : 8.9311
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 22 | | 0.380296 |
| 1 2 | 3 1 | 23 | | 0.904739 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | -0.028510 |
| 1 1 2 1 | 17 10 1 2 | 37 31 | (-) 1387 | -0.024985 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | -0.027707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.198758
Printed all double excitations greater than 0.022255
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= 0.567106
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.372367 10.132618
2 0.441148 12.004255
3 0.567105 15.431721
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 -459.584258326811096
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7633 %
Double Excitation Contribution (+/-): 0.2733 % / 0.9634 %
||T1||/||T2|| : 8.9364
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.963017 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | -0.039114 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (+) 1293 | 0.026023 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | -0.033381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.198759
Printed all double excitations greater than 0.022242
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1481 %
Double Excitation Contribution (+/-): 0.1474 % / 0.7044 %
||T1||/||T2|| : 10.7884
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 22 | | 0.883609 |
| 1 2 | 3 1 | 23 | | -0.370445 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | -0.023481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.199146
Printed all double excitations greater than 0.018459
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7618 %
Double Excitation Contribution (+/-): 0.2354 % / 1.0027 %
||T1||/||T2|| : 8.9311
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 22 | | 0.380294 |
| 1 2 | 3 1 | 23 | | 0.904740 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | -0.028510 |
| 1 1 2 1 | 17 10 1 2 | 37 31 | (-) 1387 | -0.024985 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | -0.027707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.198758
Printed all double excitations greater than 0.022255
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= 0.441148
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.372467 10.135356
2 0.441256 12.007176
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= 0.441256
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.372468 10.135358
2 0.441256 12.007176
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 -459.710108046466019
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7733 %
Double Excitation Contribution (+/-): 0.2707 % / 0.9560 %
||T1||/||T2|| : 8.9733
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.963083 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | -0.038880 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (+) 1293 | 0.025786 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | -0.033118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.198770
Printed all double excitations greater than 0.022151
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1515 %
Double Excitation Contribution (+/-): 0.1467 % / 0.7018 %
||T1||/||T2|| : 10.8102
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 22 | | 0.883639 |
| 1 2 | 3 1 | 23 | | -0.370436 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | -0.023404 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.199150
Printed all double excitations greater than 0.018422
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.372468
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.372521 10.136802
Converged root to diff. -0.000053 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -459.778843026361415
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1368 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7780 %
Double Excitation Contribution (+/-): 0.2694 % / 0.9525 %
||T1||/||T2|| : 8.9909
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.963115 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | -0.038776 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (+) 1293 | 0.025685 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | -0.033007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.198774
Printed all double excitations greater than 0.022108
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 4095
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= 0.583388
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3841385600 10.4529419451
2 0.4815353261 13.1032427703
3 0.5812238427 15.8159052965
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.767225085944801
@@ 3 2 -459.669828319767987
@@ 3 3 -459.570139803181291
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7021 %
Double Excitation Contribution : 4.2979 %
||T1||/||T2|| : 4.7188
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.965394 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | 0.067244 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | 0.088885 |
| 1 1 3 1 | 3 13 1 2 | 27 34 | 1512 | 0.044129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.195655
Printed all double excitations greater than 0.041463
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1032 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2012 %
Double Excitation Contribution : 3.7988 %
||T1||/||T2|| : 5.0323
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | 0.914540 |
| 1 3 | 3 1 | 27 | | -0.275392 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | 0.039839 |
| 4 1 2 1 | 2 14 1 2 | 22 35 | 1552 | 0.042432 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | 0.061989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.196164
Printed all double excitations greater than 0.038981
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8159 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2643 %
Double Excitation Contribution : 4.7357 %
||T1||/||T2|| : 4.4851
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | 0.292938 |
| 1 3 | 3 1 | 27 | | 0.920209 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 16 2 2 | 15 37 | 1635 | 0.046009 |
| 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | 0.054015 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | 0.085552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.195207
Printed all double excitations greater than 0.043523
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= 0.581224
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.384139 10.452964
2 0.481537 13.103297
3 0.581225 15.815943
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 -459.570138405959881
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7021 %
Double Excitation Contribution : 4.2979 %
||T1||/||T2|| : 4.7188
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.965394 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | 0.067244 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | 0.088885 |
| 1 1 3 1 | 3 13 1 2 | 27 34 | 1512 | 0.044129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.195655
Printed all double excitations greater than 0.041463
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2012 %
Double Excitation Contribution : 3.7988 %
||T1||/||T2|| : 5.0323
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | 0.914540 |
| 1 3 | 3 1 | 27 | | -0.275390 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | 0.039839 |
| 4 1 2 1 | 2 14 1 2 | 22 35 | 1552 | 0.042432 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | 0.061989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.196164
Printed all double excitations greater than 0.038981
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8159 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2643 %
Double Excitation Contribution : 4.7357 %
||T1||/||T2|| : 4.4851
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | 0.292934 |
| 1 3 | 3 1 | 27 | | 0.920210 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 16 2 2 | 15 37 | 1635 | 0.046009 |
| 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | 0.054015 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | 0.085552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.195207
Printed all double excitations greater than 0.043523
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= 0.481537
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.384232 10.455492
2 0.481646 13.106259
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= 0.481646
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.384232 10.455491
2 0.481646 13.106257
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 -459.669717559695641
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4555 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7290 %
Double Excitation Contribution : 4.2710 %
||T1||/||T2|| : 4.7343
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.965541 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | 0.066815 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | 0.088473 |
| 1 1 3 1 | 3 13 1 2 | 27 34 | 1512 | 0.043910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.195682
Printed all double excitations greater than 0.041333
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1063 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2138 %
Double Excitation Contribution : 3.7862 %
||T1||/||T2|| : 5.0410
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | 0.914617 |
| 1 3 | 3 1 | 27 | | -0.275379 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | 0.039655 |
| 4 1 2 1 | 2 14 1 2 | 22 35 | 1552 | 0.042357 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | 0.061802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.196177
Printed all double excitations greater than 0.038916
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.384232
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.384320 10.457878
Converged root to diff. -0.000088 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -459.767043683372719
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4579 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7527 %
Double Excitation Contribution : 4.2473 %
||T1||/||T2|| : 4.7481
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.965665 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | 0.066436 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | 0.088110 |
| 1 1 3 1 | 3 13 1 2 | 27 34 | 1512 | 0.043720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.195707
Printed all double excitations greater than 0.041218
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8145
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= 0.568727
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3723678285 10.1326440493
2 0.4411477806 12.0042417511
3 0.5671057410 15.4317322050
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.778995817391433
@@ 3 2 -459.710215865316627
@@ 3 3 -459.584257904948288
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7633 %
Double Excitation Contribution (+/-): 0.2733 % / 0.9634 %
||T1||/||T2|| : 8.9364
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.963016 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | -0.033381 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | -0.039114 |
| 2 1 3 2 | 1 10 1 1 | 19 30 | (+) 3621 | -0.026023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.198759
Printed all double excitations greater than 0.022242
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0042 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1481 %
Double Excitation Contribution (+/-): 0.1474 % / 0.7044 %
||T1||/||T2|| : 10.7884
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | 0.883607 |
| 1 3 | 3 1 | 27 | | -0.370446 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | -0.023481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.199146
Printed all double excitations greater than 0.018459
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7618 %
Double Excitation Contribution (+/-): 0.2354 % / 1.0027 %
||T1||/||T2|| : 8.9311
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | 0.380296 |
| 1 3 | 3 1 | 27 | | 0.904739 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 16 2 2 | 15 37 | (-) 1635 | -0.024985 |
| 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | -0.027707 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | -0.028510 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.198758
Printed all double excitations greater than 0.022255
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= 0.567106
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.372367 10.132618
2 0.441148 12.004255
3 0.567105 15.431721
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 -459.584258326811039
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7633 %
Double Excitation Contribution (+/-): 0.2733 % / 0.9634 %
||T1||/||T2|| : 8.9364
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.963017 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | -0.033381 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | -0.039114 |
| 2 1 3 2 | 1 10 1 1 | 19 30 | (+) 3621 | -0.026023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.198759
Printed all double excitations greater than 0.022242
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1481 %
Double Excitation Contribution (+/-): 0.1474 % / 0.7044 %
||T1||/||T2|| : 10.7884
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | 0.883609 |
| 1 3 | 3 1 | 27 | | -0.370445 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | -0.023481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.199146
Printed all double excitations greater than 0.018459
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7618 %
Double Excitation Contribution (+/-): 0.2354 % / 1.0027 %
||T1||/||T2|| : 8.9311
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | 0.380294 |
| 1 3 | 3 1 | 27 | | 0.904740 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 16 2 2 | 15 37 | (-) 1635 | -0.024985 |
| 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | -0.027707 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | -0.028510 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.198758
Printed all double excitations greater than 0.022255
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= 0.441148
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.372467 10.135356
2 0.441256 12.007176
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= 0.441256
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.372468 10.135358
2 0.441256 12.007176
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 -459.710108046466019
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7733 %
Double Excitation Contribution (+/-): 0.2707 % / 0.9560 %
||T1||/||T2|| : 8.9733
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.963083 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | -0.033118 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | -0.038880 |
| 2 1 3 2 | 1 10 1 1 | 19 30 | (+) 3621 | -0.025786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.198770
Printed all double excitations greater than 0.022151
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1515 %
Double Excitation Contribution (+/-): 0.1467 % / 0.7018 %
||T1||/||T2|| : 10.8102
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | 0.883639 |
| 1 3 | 3 1 | 27 | | -0.370436 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | -0.023404 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.199150
Printed all double excitations greater than 0.018422
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.372468
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.372521 10.136802
Converged root to diff. -0.000053 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -459.778843026361415
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1368 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7780 %
Double Excitation Contribution (+/-): 0.2694 % / 0.9525 %
||T1||/||T2|| : 8.9909
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.963115 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | -0.033007 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | -0.038776 |
| 2 1 3 2 | 1 10 1 1 | 19 30 | (+) 3621 | -0.025685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.198774
Printed all double excitations greater than 0.022108
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3789
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= 0.657725
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6103483633 16.6084238156
2 0.6130271015 16.6813159907
3 0.6570222893 17.8784859492
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.541015282614069
@@ 4 2 -459.538336544386198
@@ 4 3 -459.494341356589871
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6131 %
Double Excitation Contribution : 4.3869 %
||T1||/||T2|| : 4.6685
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.689019 |
| 3 2 | 1 1 | 9 | | 0.689019 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.061147 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.052389 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.052389 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.061147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.195564
Printed all double excitations greater than 0.041890
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8154 %
Double Excitation Contribution : 4.1846 %
||T1||/||T2|| : 4.7851
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.687492 |
| 3 2 | 1 1 | 9 | | -0.687492 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.049707 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.049707 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.049707 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.049707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.195771
Printed all double excitations greater than 0.040913
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2362 %
Double Excitation Contribution : 3.7638 %
||T1||/||T2|| : 5.0566
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 20 | | 0.689350 |
| 3 2 | 2 1 | 10 | | -0.689350 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.009749 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 46 | -0.009749 |
| 3 2 1 1 | 2 2 2 1 | 12 2 | 57 | 0.010378 |
| 3 2 1 1 | 2 2 1 2 | 2 12 | 497 | -0.010378 |
| 4 2 2 1 | 2 2 1 1 | 22 2 | 67 | -0.017049 |
| 4 2 2 1 | 3 2 1 1 | 23 2 | 68 | 0.008769 |
| 4 2 2 1 | 4 2 1 1 | 24 2 | 69 | 0.014781 |
| 4 2 2 1 | 2 2 1 2 | 22 12 | 517 | -0.016481 |
| 4 2 2 1 | 3 2 1 2 | 23 12 | 518 | 0.011513 |
| 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | -0.036849 |
| 1 2 3 1 | 2 2 1 1 | 26 2 | 71 | 0.008508 |
| 1 2 3 1 | 6 2 1 1 | 30 2 | 75 | 0.009895 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | 0.036849 |
| 1 2 3 1 | 19 2 1 1 | 43 2 | 88 | -0.009895 |
| 1 2 3 1 | 1 2 1 2 | 25 12 | 520 | -0.026428 |
| 1 2 3 1 | 2 2 1 2 | 26 12 | 521 | 0.008174 |
| 1 2 3 1 | 7 2 1 2 | 31 12 | 526 | -0.019683 |
| 1 2 3 1 | 18 2 1 2 | 42 12 | 537 | 0.026428 |
| 1 2 3 1 | 20 2 1 2 | 44 12 | 539 | 0.019683 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | -0.036849 |
| 3 1 1 2 | 2 1 2 1 | 12 21 | 912 | -0.026428 |
| 3 1 1 2 | 2 2 1 1 | 2 22 | 947 | 0.009895 |
| 3 1 1 2 | 2 3 2 1 | 12 23 | 1002 | -0.019683 |
| 3 1 1 2 | 2 6 1 1 | 2 26 | 1127 | 0.017049 |
| 3 1 1 2 | 2 6 2 1 | 12 26 | 1137 | 0.016481 |
| 3 1 1 2 | 2 7 1 1 | 2 27 | 1172 | -0.008769 |
| 3 1 1 2 | 2 7 2 1 | 12 27 | 1182 | -0.011513 |
| 3 1 1 2 | 2 8 1 1 | 2 28 | 1217 | -0.014781 |
| 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | -0.036849 |
| 3 1 1 2 | 2 9 2 1 | 12 29 | 1272 | -0.026428 |
| 3 1 1 2 | 2 10 1 1 | 2 30 | 1307 | -0.008508 |
| 3 1 1 2 | 2 10 2 1 | 12 30 | 1317 | -0.008174 |
| 3 1 1 2 | 2 14 1 1 | 2 34 | 1487 | 0.009895 |
| 3 1 1 2 | 2 15 2 1 | 12 35 | 1542 | -0.019683 |
| 4 1 2 2 | 2 1 1 1 | 22 21 | 922 | -0.010361 |
| 4 1 2 2 | 3 1 1 1 | 23 21 | 923 | 0.014538 |
| 4 1 2 2 | 2 9 1 1 | 22 29 | 1282 | -0.010361 |
| 4 1 2 2 | 3 9 1 1 | 23 29 | 1283 | 0.014538 |
| 1 1 3 2 | 2 1 1 1 | 26 21 | 926 | -0.007914 |
| 1 1 3 2 | 4 1 1 1 | 28 21 | 928 | 0.016259 |
| 1 1 3 2 | 1 6 1 1 | 25 26 | 1150 | -0.010361 |
| 1 1 3 2 | 18 6 1 1 | 42 26 | 1167 | 0.010361 |
| 1 1 3 2 | 1 7 1 1 | 25 27 | 1195 | 0.014538 |
| 1 1 3 2 | 18 7 1 1 | 42 27 | 1212 | -0.014538 |
| 1 1 3 2 | 2 9 1 1 | 26 29 | 1286 | -0.007914 |
| 1 1 3 2 | 4 9 1 1 | 28 29 | 1288 | 0.016259 |
| 1 1 3 2 | 1 10 1 1 | 25 30 | 1330 | -0.007914 |
| 1 1 3 2 | 18 10 1 1 | 42 30 | 1347 | 0.007914 |
| 1 1 3 2 | 1 12 1 1 | 25 32 | 1420 | 0.016259 |
| 1 1 3 2 | 18 12 1 1 | 42 32 | 1437 | -0.016259 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | 2141 | -0.007779 |
| 4 1 1 1 | 2 16 2 1 | 6 16 | 2451 | 0.012417 |
| 4 1 1 1 | 4 20 2 1 | 8 20 | 2565 | 0.017329 |
| 4 1 1 1 | 2 21 1 1 | 2 21 | 2587 | 0.015200 |
| 4 1 1 1 | 3 21 1 1 | 3 21 | 2588 | -0.024680 |
| 4 1 1 1 | 4 21 2 1 | 8 21 | 2593 | 0.007779 |
| 4 1 1 1 | 2 1 1 2 | 2 22 | 2615 | -0.012417 |
| 4 1 1 1 | 1 3 1 2 | 1 24 | 2670 | 0.014054 |
| 4 1 1 1 | 2 4 1 2 | 2 25 | 2699 | -0.023208 |
| 4 1 1 1 | 3 8 1 2 | 3 29 | 2812 | 0.008426 |
| 3 1 2 1 | 8 2 1 1 | 16 2 | 2069 | -0.024680 |
| 3 1 2 1 | 4 11 1 1 | 12 11 | 2317 | -0.020117 |
| 3 1 2 1 | 5 1 1 2 | 13 22 | 2626 | -0.025121 |
| 3 1 2 1 | 7 1 1 2 | 15 22 | 2628 | -0.017425 |
| 3 1 2 1 | 10 1 1 2 | 18 22 | 2631 | -0.017939 |
| 3 1 2 1 | 5 8 1 2 | 13 29 | 2822 | 0.010382 |
| 3 1 2 1 | 2 10 1 2 | 10 31 | 2875 | -0.017939 |
| 2 1 3 1 | 8 2 1 1 | 26 2 | 2079 | 0.024680 |
| 2 1 3 1 | 4 4 1 1 | 22 4 | 2131 | 0.007779 |
| 2 1 3 1 | 4 11 1 1 | 22 11 | 2327 | 0.020117 |
| 2 1 3 1 | 6 15 1 1 | 24 15 | 2441 | -0.012417 |
| 2 1 3 1 | 10 20 1 1 | 28 20 | 2585 | -0.014727 |
| 2 1 3 1 | 6 21 1 1 | 24 21 | 2609 | -0.020117 |
| 2 1 3 1 | 7 21 1 1 | 25 21 | 2610 | 0.011316 |
| 2 1 3 1 | 1 1 1 2 | 19 22 | 2632 | -0.010841 |
| 2 1 3 1 | 10 1 1 2 | 28 22 | 2641 | 0.017939 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | 2668 | -0.013141 |
| 2 1 3 1 | 10 2 1 2 | 28 23 | 2669 | 0.011307 |
| 2 1 3 1 | 2 3 1 2 | 20 24 | 2689 | -0.013420 |
| 2 1 3 1 | 2 10 1 2 | 20 31 | 2885 | 0.017939 |
| 2 1 3 1 | 8 12 1 2 | 26 33 | 2947 | -0.012280 |
| 2 1 3 1 | 4 21 1 2 | 22 42 | 3195 | -0.017329 |
| 4 2 1 2 | 4 1 1 1 | 4 43 | 3205 | 0.014727 |
| 4 2 1 2 | 2 1 2 1 | 6 43 | 3207 | -0.015200 |
| 4 2 1 2 | 3 1 2 1 | 7 43 | 3208 | -0.024680 |
| 4 2 1 2 | 1 2 1 1 | 1 44 | 3230 | -0.011316 |
| 4 2 1 2 | 2 2 2 1 | 6 44 | 3235 | -0.012417 |
| 4 2 1 2 | 1 3 1 1 | 1 45 | 3258 | 0.017425 |
| 4 2 1 2 | 4 3 1 1 | 4 45 | 3261 | 0.017939 |
| 4 2 1 2 | 1 3 2 1 | 5 45 | 3262 | 0.010841 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | 3288 | 0.013141 |
| 4 2 1 2 | 4 4 1 1 | 4 46 | 3289 | -0.011307 |
| 4 2 1 2 | 1 4 2 1 | 5 46 | 3290 | -0.014054 |
| 4 2 1 2 | 2 5 2 1 | 6 47 | 3319 | 0.013420 |
| 4 2 1 2 | 3 9 2 1 | 7 51 | 3432 | -0.010382 |
| 3 2 2 2 | 4 1 1 1 | 12 43 | 3213 | 0.007779 |
| 3 2 2 2 | 9 9 1 1 | 17 51 | 3442 | -0.008426 |
| 2 2 3 2 | 10 1 1 1 | 28 43 | 3229 | -0.020117 |
| 2 2 3 2 | 4 2 1 1 | 22 44 | 3251 | -0.017939 |
| 2 2 3 2 | 9 2 1 1 | 27 44 | 3256 | 0.025121 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | 3309 | 0.023208 |
| 3 3 2 3 | 6 1 1 1 | 14 53 | 3495 | -0.017939 |
| 2 3 3 3 | 6 1 1 1 | 24 53 | 3505 | 0.017939 |
| 2 3 3 3 | 2 3 1 1 | 20 55 | 3557 | 0.012280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.196200
Printed all double excitations greater than 0.007760
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= 0.657022
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.610349 16.608441
2 0.613028 16.681329
3 0.657023 17.878502
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.494340780738298
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6131 %
Double Excitation Contribution : 4.3869 %
||T1||/||T2|| : 4.6685
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.689019 |
| 3 2 | 1 1 | 9 | | 0.689019 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.061147 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.052389 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.052389 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.061147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.195564
Printed all double excitations greater than 0.041890
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8154 %
Double Excitation Contribution : 4.1846 %
||T1||/||T2|| : 4.7851
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.687492 |
| 3 2 | 1 1 | 9 | | -0.687492 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.049707 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.049707 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.049707 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.049707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.195771
Printed all double excitations greater than 0.040913
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2362 %
Double Excitation Contribution : 3.7638 %
||T1||/||T2|| : 5.0566
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 20 | | 0.689350 |
| 3 2 | 2 1 | 10 | | -0.689350 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.009749 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 46 | -0.009749 |
| 3 2 1 1 | 2 2 2 1 | 12 2 | 57 | 0.010378 |
| 3 2 1 1 | 2 2 1 2 | 2 12 | 497 | -0.010378 |
| 4 2 2 1 | 2 2 1 1 | 22 2 | 67 | -0.017049 |
| 4 2 2 1 | 3 2 1 1 | 23 2 | 68 | 0.008769 |
| 4 2 2 1 | 4 2 1 1 | 24 2 | 69 | 0.014781 |
| 4 2 2 1 | 2 2 1 2 | 22 12 | 517 | -0.016481 |
| 4 2 2 1 | 3 2 1 2 | 23 12 | 518 | 0.011513 |
| 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | -0.036849 |
| 1 2 3 1 | 2 2 1 1 | 26 2 | 71 | 0.008508 |
| 1 2 3 1 | 6 2 1 1 | 30 2 | 75 | 0.009895 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | 0.036849 |
| 1 2 3 1 | 19 2 1 1 | 43 2 | 88 | -0.009895 |
| 1 2 3 1 | 1 2 1 2 | 25 12 | 520 | -0.026428 |
| 1 2 3 1 | 2 2 1 2 | 26 12 | 521 | 0.008174 |
| 1 2 3 1 | 7 2 1 2 | 31 12 | 526 | -0.019683 |
| 1 2 3 1 | 18 2 1 2 | 42 12 | 537 | 0.026428 |
| 1 2 3 1 | 20 2 1 2 | 44 12 | 539 | 0.019683 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | -0.036849 |
| 3 1 1 2 | 2 1 2 1 | 12 21 | 912 | -0.026428 |
| 3 1 1 2 | 2 2 1 1 | 2 22 | 947 | 0.009895 |
| 3 1 1 2 | 2 3 2 1 | 12 23 | 1002 | -0.019683 |
| 3 1 1 2 | 2 6 1 1 | 2 26 | 1127 | 0.017049 |
| 3 1 1 2 | 2 6 2 1 | 12 26 | 1137 | 0.016481 |
| 3 1 1 2 | 2 7 1 1 | 2 27 | 1172 | -0.008769 |
| 3 1 1 2 | 2 7 2 1 | 12 27 | 1182 | -0.011513 |
| 3 1 1 2 | 2 8 1 1 | 2 28 | 1217 | -0.014781 |
| 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | -0.036849 |
| 3 1 1 2 | 2 9 2 1 | 12 29 | 1272 | -0.026428 |
| 3 1 1 2 | 2 10 1 1 | 2 30 | 1307 | -0.008508 |
| 3 1 1 2 | 2 10 2 1 | 12 30 | 1317 | -0.008174 |
| 3 1 1 2 | 2 14 1 1 | 2 34 | 1487 | 0.009895 |
| 3 1 1 2 | 2 15 2 1 | 12 35 | 1542 | -0.019683 |
| 4 1 2 2 | 2 1 1 1 | 22 21 | 922 | -0.010361 |
| 4 1 2 2 | 3 1 1 1 | 23 21 | 923 | 0.014538 |
| 4 1 2 2 | 2 9 1 1 | 22 29 | 1282 | -0.010361 |
| 4 1 2 2 | 3 9 1 1 | 23 29 | 1283 | 0.014538 |
| 1 1 3 2 | 2 1 1 1 | 26 21 | 926 | -0.007914 |
| 1 1 3 2 | 4 1 1 1 | 28 21 | 928 | 0.016259 |
| 1 1 3 2 | 1 6 1 1 | 25 26 | 1150 | -0.010361 |
| 1 1 3 2 | 18 6 1 1 | 42 26 | 1167 | 0.010361 |
| 1 1 3 2 | 1 7 1 1 | 25 27 | 1195 | 0.014538 |
| 1 1 3 2 | 18 7 1 1 | 42 27 | 1212 | -0.014538 |
| 1 1 3 2 | 2 9 1 1 | 26 29 | 1286 | -0.007914 |
| 1 1 3 2 | 4 9 1 1 | 28 29 | 1288 | 0.016259 |
| 1 1 3 2 | 1 10 1 1 | 25 30 | 1330 | -0.007914 |
| 1 1 3 2 | 18 10 1 1 | 42 30 | 1347 | 0.007914 |
| 1 1 3 2 | 1 12 1 1 | 25 32 | 1420 | 0.016259 |
| 1 1 3 2 | 18 12 1 1 | 42 32 | 1437 | -0.016259 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | 2141 | -0.007779 |
| 4 1 1 1 | 2 16 2 1 | 6 16 | 2451 | 0.012417 |
| 4 1 1 1 | 4 20 2 1 | 8 20 | 2565 | 0.017329 |
| 4 1 1 1 | 2 21 1 1 | 2 21 | 2587 | 0.015200 |
| 4 1 1 1 | 3 21 1 1 | 3 21 | 2588 | -0.024680 |
| 4 1 1 1 | 4 21 2 1 | 8 21 | 2593 | 0.007779 |
| 4 1 1 1 | 2 1 1 2 | 2 22 | 2615 | -0.012417 |
| 4 1 1 1 | 1 3 1 2 | 1 24 | 2670 | 0.014054 |
| 4 1 1 1 | 2 4 1 2 | 2 25 | 2699 | -0.023208 |
| 4 1 1 1 | 3 8 1 2 | 3 29 | 2812 | 0.008426 |
| 3 1 2 1 | 8 2 1 1 | 16 2 | 2069 | -0.024680 |
| 3 1 2 1 | 4 11 1 1 | 12 11 | 2317 | -0.020117 |
| 3 1 2 1 | 5 1 1 2 | 13 22 | 2626 | -0.025121 |
| 3 1 2 1 | 7 1 1 2 | 15 22 | 2628 | -0.017425 |
| 3 1 2 1 | 10 1 1 2 | 18 22 | 2631 | -0.017939 |
| 3 1 2 1 | 5 8 1 2 | 13 29 | 2822 | 0.010382 |
| 3 1 2 1 | 2 10 1 2 | 10 31 | 2875 | -0.017939 |
| 2 1 3 1 | 8 2 1 1 | 26 2 | 2079 | 0.024680 |
| 2 1 3 1 | 4 4 1 1 | 22 4 | 2131 | 0.007779 |
| 2 1 3 1 | 4 11 1 1 | 22 11 | 2327 | 0.020117 |
| 2 1 3 1 | 6 15 1 1 | 24 15 | 2441 | -0.012417 |
| 2 1 3 1 | 10 20 1 1 | 28 20 | 2585 | -0.014727 |
| 2 1 3 1 | 6 21 1 1 | 24 21 | 2609 | -0.020117 |
| 2 1 3 1 | 7 21 1 1 | 25 21 | 2610 | 0.011316 |
| 2 1 3 1 | 1 1 1 2 | 19 22 | 2632 | -0.010841 |
| 2 1 3 1 | 10 1 1 2 | 28 22 | 2641 | 0.017939 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | 2668 | -0.013141 |
| 2 1 3 1 | 10 2 1 2 | 28 23 | 2669 | 0.011307 |
| 2 1 3 1 | 2 3 1 2 | 20 24 | 2689 | -0.013420 |
| 2 1 3 1 | 2 10 1 2 | 20 31 | 2885 | 0.017939 |
| 2 1 3 1 | 8 12 1 2 | 26 33 | 2947 | -0.012280 |
| 2 1 3 1 | 4 21 1 2 | 22 42 | 3195 | -0.017329 |
| 4 2 1 2 | 4 1 1 1 | 4 43 | 3205 | 0.014727 |
| 4 2 1 2 | 2 1 2 1 | 6 43 | 3207 | -0.015200 |
| 4 2 1 2 | 3 1 2 1 | 7 43 | 3208 | -0.024680 |
| 4 2 1 2 | 1 2 1 1 | 1 44 | 3230 | -0.011316 |
| 4 2 1 2 | 2 2 2 1 | 6 44 | 3235 | -0.012417 |
| 4 2 1 2 | 1 3 1 1 | 1 45 | 3258 | 0.017425 |
| 4 2 1 2 | 4 3 1 1 | 4 45 | 3261 | 0.017939 |
| 4 2 1 2 | 1 3 2 1 | 5 45 | 3262 | 0.010841 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | 3288 | 0.013141 |
| 4 2 1 2 | 4 4 1 1 | 4 46 | 3289 | -0.011307 |
| 4 2 1 2 | 1 4 2 1 | 5 46 | 3290 | -0.014054 |
| 4 2 1 2 | 2 5 2 1 | 6 47 | 3319 | 0.013420 |
| 4 2 1 2 | 3 9 2 1 | 7 51 | 3432 | -0.010382 |
| 3 2 2 2 | 4 1 1 1 | 12 43 | 3213 | 0.007779 |
| 3 2 2 2 | 9 9 1 1 | 17 51 | 3442 | -0.008426 |
| 2 2 3 2 | 10 1 1 1 | 28 43 | 3229 | -0.020117 |
| 2 2 3 2 | 4 2 1 1 | 22 44 | 3251 | -0.017939 |
| 2 2 3 2 | 9 2 1 1 | 27 44 | 3256 | 0.025121 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | 3309 | 0.023208 |
| 3 3 2 3 | 6 1 1 1 | 14 53 | 3495 | -0.017939 |
| 2 3 3 3 | 6 1 1 1 | 24 53 | 3505 | 0.017939 |
| 2 3 3 3 | 2 3 1 1 | 20 55 | 3557 | 0.012280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.196200
Printed all double excitations greater than 0.007760
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= 0.613028
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.610402 16.609875
2 0.613071 16.682510
Converged root to diff. -0.000043 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.538292668998906
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6222 %
Double Excitation Contribution : 4.3778 %
||T1||/||T2|| : 4.6736
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.689052 |
| 3 2 | 1 1 | 9 | | 0.689052 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.061084 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.052305 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.052305 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.061084 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.195573
Printed all double excitations greater than 0.041846
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6825 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8233 %
Double Excitation Contribution : 4.1767 %
||T1||/||T2|| : 4.7898
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.687522 |
| 3 2 | 1 1 | 9 | | -0.687522 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.049638 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.049638 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.049638 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.049638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.195779
Printed all double excitations greater than 0.040874
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.610402
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.610404 16.609937
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 -459.540959675831289
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6222 %
Double Excitation Contribution : 4.3778 %
||T1||/||T2|| : 4.6736
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.689052 |
| 3 2 | 1 1 | 9 | | 0.689052 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.061084 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.052305 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.052305 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.061084 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.195573
Printed all double excitations greater than 0.041846
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 7550
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= 0.628554
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5932649857 16.1435614646
2 0.6145292913 16.7221926531
3 0.6283384711 17.0979595519
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.558098660195469
@@ 4 2 -459.536834354638302
@@ 4 3 -459.523025174778297
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1436 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9855 %
Double Excitation Contribution (+/-): 0.1737 % / 0.8408 %
||T1||/||T2|| : 9.8779
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.695767 |
| 3 2 | 1 1 | 9 | | 0.695767 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.023204 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.023204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.198983
Printed all double excitations greater than 0.020144
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7222 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7166 %
Double Excitation Contribution (+/-): 0.1939 % / 1.0896 %
||T1||/||T2|| : 8.7701
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | -0.699459 |
| 3 2 | 1 1 | 9 | | 0.699459 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.029231 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.029231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.198712
Printed all double excitations greater than 0.022658
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2133 %
Double Excitation Contribution (+/-): 0.1233 % / 0.6634 %
||T1||/||T2|| : 11.2302
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 20 | | 0.694414 |
| 3 2 | 2 1 | 10 | | 0.694414 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | 0.018501 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | -0.018501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.199212
Printed all double excitations greater than 0.017739
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= 0.628338
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.593265 16.143562
2 0.614529 16.722193
3 0.628339 17.097962
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 -459.523025090510600
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1436 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9855 %
Double Excitation Contribution (+/-): 0.1737 % / 0.8408 %
||T1||/||T2|| : 9.8779
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.695767 |
| 3 2 | 1 1 | 9 | | 0.695767 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.023204 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.023204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.198983
Printed all double excitations greater than 0.020144
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7222 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7166 %
Double Excitation Contribution (+/-): 0.1939 % / 1.0896 %
||T1||/||T2|| : 8.7701
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | -0.699459 |
| 3 2 | 1 1 | 9 | | 0.699459 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.029231 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.029231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.198712
Printed all double excitations greater than 0.022658
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2133 %
Double Excitation Contribution (+/-): 0.1233 % / 0.6634 %
||T1||/||T2|| : 11.2302
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 20 | | 0.694414 |
| 3 2 | 2 1 | 10 | | 0.694414 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | 0.018501 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | -0.018501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.199212
Printed all double excitations greater than 0.017739
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= 0.614529
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.593266 16.143596
2 0.614530 16.722207
Converged root to diff. -0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.536833827452654
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1436 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9855 %
Double Excitation Contribution (+/-): 0.1737 % / 0.8408 %
||T1||/||T2|| : 9.8779
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.695767 |
| 3 2 | 1 1 | 9 | | 0.695767 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.023204 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.023204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.198983
Printed all double excitations greater than 0.020144
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7222 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7166 %
Double Excitation Contribution (+/-): 0.1939 % / 1.0896 %
||T1||/||T2|| : 8.7701
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | -0.699459 |
| 3 2 | 1 1 | 9 | | 0.699459 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.029231 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.029231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.198712
Printed all double excitations greater than 0.022658
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.593266
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.593296 16.144419
Converged root to diff. -0.000030 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.558067147624172
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9871 %
Double Excitation Contribution (+/-): 0.1734 % / 0.8396 %
||T1||/||T2|| : 9.8855
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.695773 |
| 3 2 | 1 1 | 9 | | 0.695773 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.023176 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.023176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.198984
Printed all double excitations greater than 0.020129
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -459.9212725458
Total MP2 energy: -460.1243212965
Total CC2 energy: -460.1247824183
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5717966 | 15.55938 | 125494.842 | 96.36 |
| ^1A1 | 2 | 0.6173771 | 16.79969 | 135498.607 | 97.99 |
| ^1A1 | 3 | 0.6596567 | 17.95017 | 144777.920 | 97.26 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5462894 | 14.86529 | 119896.672 | 99.19 |
| ^3A1 | 2 | 0.5748043 | 15.64122 | 126154.961 | 99.34 |
| ^3A1 | 3 | 0.5884484 | 16.01250 | 129149.497 | 99.45 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3880532 | 10.55946 | 85167.823 | 97.19 |
| ^1B1 | 2 | 0.4874774 | 13.26493 | 106988.919 | 97.76 |
| ^1B1 | 3 | 0.5887900 | 16.02179 | 129224.472 | 97.27 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3756800 | 10.22277 | 82452.231 | 99.15 |
| ^3B1 | 2 | 0.4448111 | 12.10393 | 97624.750 | 99.46 |
| ^3B1 | 3 | 0.5728557 | 15.58820 | 125727.286 | 99.24 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3880532 | 10.55946 | 85167.823 | 97.19 |
| ^1B2 | 2 | 0.4874774 | 13.26493 | 106988.919 | 97.76 |
| ^1B2 | 3 | 0.5887900 | 16.02179 | 129224.472 | 97.27 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3756800 | 10.22277 | 82452.231 | 99.15 |
| ^3B2 | 2 | 0.4448111 | 12.10393 | 97624.750 | 99.46 |
| ^3B2 | 3 | 0.5728557 | 15.58820 | 125727.286 | 99.24 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6173772 | 16.79969 | 135498.631 | 97.57 |
| ^1A2 | 2 | 0.6202138 | 16.87688 | 136121.192 | 97.69 |
| ^1A2 | 3 | 0.6651137 | 18.09866 | 145975.583 | 97.94 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5979312 | 16.27053 | 131230.719 | 99.37 |
| ^3A2 | 2 | 0.6220039 | 16.92559 | 136514.071 | 99.27 |
| ^3A2 | 3 | 0.6326441 | 17.21512 | 138849.319 | 99.53 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.5529858394
2 ^1A1 -459.5074053337
3 ^1A1 -459.4651256716
1 ^3A1 -459.5784929778
2 ^3A1 -459.5499781151
3 ^3A1 -459.5363340057
1 ^1B1 -459.7367292621
2 ^1B1 -459.6373050292
3 ^1B1 -459.5359923960
1 ^3B1 -459.7491024086
2 ^3B1 -459.6799713225
3 ^3B1 -459.5519267462
1 ^1B2 -459.7367292621
2 ^1B2 -459.6373050292
3 ^1B2 -459.5359923960
1 ^3B2 -459.7491024086
2 ^3B2 -459.6799713225
3 ^3B2 -459.5519267462
1 ^1A2 -459.5074052225
2 ^1A2 -459.5045686277
3 ^1A2 -459.4596687172
1 ^3A2 -459.5268512616
2 ^3A2 -459.5027785404
3 ^3A2 -459.4921383653
Total SCF energy: -459.9212725458
Total RSTAR energy: -460.1247824183
Total CCSD energy: -460.1440723165
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5654612 | 15.38698 | 124104.387 | 94.68 |
| ^1A1 | 2 | 0.6122885 | 16.66122 | 134381.801 | 96.84 |
| ^1A1 | 3 | 0.6512889 | 17.72247 | 142941.396 | 95.28 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5417209 | 14.74097 | 118893.988 | 98.81 |
| ^3A1 | 2 | 0.5719559 | 15.56371 | 125529.816 | 99.14 |
| ^3A1 | 3 | 0.5845077 | 15.90526 | 128284.602 | 99.18 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3862223 | 10.50964 | 84765.986 | 96.35 |
| ^1B1 | 2 | 0.4830627 | 13.14480 | 106019.999 | 96.57 |
| ^1B1 | 3 | 0.5833877 | 15.87479 | 128038.794 | 95.89 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3740015 | 10.17710 | 82083.832 | 98.96 |
| ^3B1 | 2 | 0.4419215 | 12.02530 | 96990.568 | 99.24 |
| ^3B1 | 3 | 0.5687273 | 15.47586 | 124821.218 | 98.94 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3862223 | 10.50964 | 84765.986 | 96.35 |
| ^1B2 | 2 | 0.4830627 | 13.14480 | 106019.999 | 96.57 |
| ^1B2 | 3 | 0.5833877 | 15.87479 | 128038.794 | 95.89 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3740015 | 10.17710 | 82083.832 | 98.96 |
| ^3B2 | 2 | 0.4419215 | 12.02530 | 96990.568 | 99.24 |
| ^3B2 | 3 | 0.5687273 | 15.47586 | 124821.218 | 98.94 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6122886 | 16.66122 | 134381.805 | 96.18 |
| ^1A2 | 2 | 0.6148292 | 16.73035 | 134939.404 | 96.36 |
| ^1A2 | 3 | 0.6577246 | 17.89760 | 144353.861 | 96.53 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5947453 | 16.18384 | 130531.504 | 99.12 |
| ^3A2 | 2 | 0.6160210 | 16.76278 | 135200.971 | 98.90 |
| ^3A2 | 3 | 0.6285540 | 17.10382 | 137951.649 | 99.28 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.5786111178
2 ^1A1 -459.5317837729
3 ^1A1 -459.4927833888
1 ^3A1 -459.6023514408
2 ^3A1 -459.5721163866
3 ^3A1 -459.5595646577
1 ^1B1 -459.7578500614
2 ^1B1 -459.6610096534
3 ^1B1 -459.5606846394
1 ^3B1 -459.7700708568
2 ^3B1 -459.7021507670
3 ^3B1 -459.5753449976
1 ^1B2 -459.7578500614
2 ^1B2 -459.6610096534
3 ^1B2 -459.5606846394
1 ^3B2 -459.7700708568
2 ^3B2 -459.7021507670
3 ^3B2 -459.5753449976
1 ^1A2 -459.5317837557
2 ^1A2 -459.5292431453
3 ^1A2 -459.4863477252
1 ^3A2 -459.5493270188
2 ^3A2 -459.5280513582
3 ^3A2 -459.5155183505
Total SCF energy: -459.9212725458
Total RSTAR energy: -460.1440723165
Total CC3 energy: -460.1513636459
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5629108 | 15.31758 | 123544.638 | 93.50 |
| ^1A1 | 2 | 0.6104041 | 16.60994 | 133968.221 | 96.38 |
| ^1A1 | 3 | 0.6495028 | 17.67387 | 142549.382 | 94.49 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5402524 | 14.70102 | 118571.695 | 98.55 |
| ^3A1 | 2 | 0.5709099 | 15.53525 | 125300.232 | 99.01 |
| ^3A1 | 3 | 0.5838759 | 15.88807 | 128145.938 | 99.07 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3843200 | 10.45788 | 84348.481 | 95.75 |
| ^1B1 | 2 | 0.4816461 | 13.10626 | 105709.096 | 96.21 |
| ^1B1 | 3 | 0.5812252 | 15.81594 | 127564.194 | 95.26 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3725206 | 10.13680 | 81758.825 | 98.78 |
| ^3B1 | 2 | 0.4412556 | 12.00718 | 96844.409 | 99.15 |
| ^3B1 | 3 | 0.5671053 | 15.43172 | 124465.230 | 98.76 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3843200 | 10.45788 | 84348.481 | 95.75 |
| ^1B2 | 2 | 0.4816461 | 13.10626 | 105709.096 | 96.21 |
| ^1B2 | 3 | 0.5812252 | 15.81594 | 127564.194 | 95.26 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3725206 | 10.13680 | 81758.825 | 98.78 |
| ^3B2 | 2 | 0.4412556 | 12.00718 | 96844.409 | 99.15 |
| ^3B2 | 3 | 0.5671053 | 15.43172 | 124465.230 | 98.76 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6104040 | 16.60994 | 133968.185 | 95.62 |
| ^1A2 | 2 | 0.6130710 | 16.68251 | 134553.525 | 95.82 |
| ^1A2 | 3 | 0.6570229 | 17.87850 | 144199.850 | 96.24 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5932965 | 16.14442 | 130213.529 | 98.99 |
| ^3A2 | 2 | 0.6145298 | 16.72221 | 134873.704 | 98.72 |
| ^3A2 | 3 | 0.6283386 | 17.09796 | 137904.372 | 99.21 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.5884528535
2 ^1A1 -459.5409595105
3 ^1A1 -459.5018608644
1 ^3A1 -459.6111112478
2 ^3A1 -459.5804537754
3 ^3A1 -459.5674877856
1 ^1B1 -459.7670436834
2 ^1B1 -459.6697175597
3 ^1B1 -459.5701384060
1 ^3B1 -459.7788430264
2 ^3B1 -459.7101080465
3 ^3B1 -459.5842583268
1 ^1B2 -459.7670436834
2 ^1B2 -459.6697175597
3 ^1B2 -459.5701384060
1 ^3B2 -459.7788430264
2 ^3B2 -459.7101080465
3 ^3B2 -459.5842583268
1 ^1A2 -459.5409596758
2 ^1A2 -459.5382926690
3 ^1A2 -459.4943407807
1 ^3A2 -459.5580671476
2 ^3A2 -459.5368338275
3 ^3A2 -459.5230250905
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 783.994 215.531
Date and time (Linux) : Thu Jan 16 08:34:07 2020
Host name : nazare094.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 13 minutes 4 seconds
Total wall time used in DALTON: 3 minutes 36 seconds
Date and time (Linux) : Thu Jan 16 08:34:07 2020
Host name : nazare094.cluster
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